Consensus flow list

Dehydroepiandrosterone Acetate

fo-acf03df98b673f2f

Identity

Type
Neutral molecule
CAS
853-23-6
EC
212-714-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Dehydroepiandrosterone Acetate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

25

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NCMZQTLCXHGLOK-ZKHIMWLXSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
IUPAC name chemrof:IUPAC_name (3β)-3-(Acetyloxy)androst-5-en-17-one
Molecular formula chemrof:molecular_formula C21H30O3
Molecular mass chemrof:molecular_mass 330.468
Monoisotopic mass chemrof:monoisotopic_mass 330.21949, 330.219495
SMILES string chemrof:smiles_string CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1

Known URLs

12

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=853-23-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:135410 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.011.559 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3020380 enrich_references.pubchem_identifier_url
drugcentral drugcentral:796 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/796 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1480686 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/45751H45MY enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J22.729C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14709 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=533912 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27258813 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
172ad9ff-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
08a91e70-3ddc-11dd-9e16-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d6f46262-6ecf-4e0b-bf4b-9ad6a74680ea Environmental → Air → Indoor EF 3.1 kg 2
08a91e70-3ddc-11dd-9e15-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9e17-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
08a91e70-3ddc-11dd-9e14-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9e12-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9e1a-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9e13-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-8e42-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9e1b-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
08a91e70-3ddc-11dd-9e18-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
08a91e70-3ddc-11dd-9e19-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-acf03df98b673f2f",
  "prefLabel": [
    {
      "@value": "Dehydroepiandrosterone Acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(3β)-3-(Acetyloxy)androst-5-en-17-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17-Oxoandrost-5-en-3β-yl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3β-Acetoxy-5-androstene-17-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3β-Acetoxyandrost-5-en-17-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3β-Acetoxyandrosta-5-en-17-on",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3β-Acetoxydehydroepiandrosterone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3β-Acetyloxyandrost-5-en-17-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3β-Hydroxy-5-androsten-17-one acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3β-Hydroxy-5-androstene-17-one acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3β-Hydroxyandrost-5-en-17-one 3-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Androsten-3β-ol-17-one acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Androstene-3β-ol-17-one-3-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Androst-5-en-17-one, 3-(acetyloxy)-, (3β)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Androst-5-en-17-one, 3β-hydroxy-, acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "androstenolone acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_135410"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Dehydroandrosterone acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dehydroepiandrost-5-en-17-one 3-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dehydroepiandrosterone 3-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "dehydroisoandosterone 3-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_135410"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Dehydroisoandrosterone 3-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "dehydroisoandrosterone acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_135410"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "DHEA acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Prasterone acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "trans-Dehydroandrosterone acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Δ5-Dehydroepiandrosterone 3-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:853-23-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C21H30O3"
      ],
      "attested_by": {
        "C21H30O3": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_135410"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:14709"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(3β)-3-(Acetyloxy)androst-5-en-17-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(3β)-3-(Acetyloxy)androst-5-en-17-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NCMZQTLCXHGLOK-ZKHIMWLXSA-N"
      ],
      "attested_by": {
        "NCMZQTLCXHGLOK-ZKHIMWLXSA-N": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_135410"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:14709"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        330.468
      ],
      "attested_by": {
        "330.468": [
          "enrich_references.chebi_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_135410"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        330.21949,
        330.219495
      ],
      "attested_by": {
        "330.21949": [
          "enrich_references.chebi_semantic"
        ],
        "330.219495": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_135410"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
        "0": [
          "enrich_references.chebi_semantic"
        ]
      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_135410"
        ],
        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "(3β)-3-(Acetyloxy)androst-5-en-17-one"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "(3β)-3-(Acetyloxy)androst-5-en-17-one"
        ]
      },
      "attested_by": {
        "(3β)-3-(Acetyloxy)androst-5-en-17-one": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(3β)-3-(Acetyloxy)androst-5-en-17-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "drugcentral:796",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_135410"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J22.729C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14709;CAS:853-23-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[853-23-6]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.011.559",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14709;CAS:853-23-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[853-23-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=853-23-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_135410"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID3020380",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14709;CAS:853-23-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[853-23-6]"
      }
    },
    {
      "@id": "https://drugcentral.org/drugcard/796",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14709;CAS:853-23-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[853-23-6]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/45751H45MY",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14709;CAS:853-23-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[853-23-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/14709",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14709;CAS:853-23-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[853-23-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=533912",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14709;CAS:853-23-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[853-23-6]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:135410",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_id_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_135410"
        ],
        "prov:wasDerivedFrom": "chebi.id"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1480686",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14709;CAS:853-23-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[853-23-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27258813",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14709;CAS:853-23-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[853-23-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "08a91e70-3ddc-11dd-9e12-0050c2490048",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "853-23-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=853-23-6"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "212-714-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=212-714-1"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.