Consensus flow list

(3r)- 3,7-dimethyloct-6-enal

fo-7f2394c79f5837d5

Identity

Type
NeutralMolecule
CAS
2385-77-5
EC
219-194-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (3r)- 3,7-dimethyloct-6-enal

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

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NEHNMFOYXAPHSD-SNVBAGLBSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)=CCC[C@@H](C)CC=O
IUPAC name chemrof:IUPAC_name (3r)- 3,7-dimethyloct-6-enal
Molecular formula chemrof:molecular_formula C10H18O
Molecular mass chemrof:molecular_mass 154.253
Monoisotopic mass chemrof:monoisotopic_mass 154.135765, 154.13577
SMILES string chemrof:smiles_string CC(C)=CCCC(C)CC=O

Known URLs

19

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
beilstein beilstein:1720791 enrich_references.chebi_xrefs
beilstein beilstein:4654384 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=2385-77-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:299 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.017.450 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6044482 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1081721 enrich_references.pubchem_identifier_url
gmelin gmelin:985290 enrich_references.chebi_xrefs
HMDB https://hmdb.ca/metabolites/HMDB0035820 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.580E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09848 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09848 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003037 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0102010007 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0102010007 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28006 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/75427 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=517257 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q413787 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1c757846-3dbc-4ac1-a097-682ed9d96785 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
50aceef7-cbf4-44c7-afb8-2b647c340032 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
6ad6694b-7b42-4c24-a075-707bd797704e Environmental → Air → Indoor EF 3.1 kg 4
5e290671-bd99-4198-8421-5365ee661a1d Environmental → Air → Long-term EF 3.1 kg 0
e5698c7c-51c1-4e89-85da-e563076804ee Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
231a4331-de1f-42fa-a9c1-1d380135861b Environmental → Air → Unknown EF 3.1 kg 4
9fdb0133-6e85-49aa-83eb-e3202ab67623 Environmental → Ground → Agricultural EF 3.1 kg 4
4867e221-fe8f-4893-b3c3-0d986d1661a6 Environmental → Ground → Non-agricultural EF 3.1 kg 4
301d9cdb-e660-4f43-94d0-db96153ad621 Environmental → Ground → Unknown EF 3.1 kg 4
5a7a6ce8-11e0-400a-a9f1-052686e8b548 Environmental → Water → Long-term EF 3.1 kg 0
b40a5975-2865-4cd2-9a20-9bdc7d4a26ea Environmental → Water → Ocean EF 3.1 kg 4
a3e0d8a3-9678-45f9-9f69-8358f608aa20 Environmental → Water → Surface water EF 3.1 kg 4
2b445ced-58a0-4f6c-b8c2-3ca55d65996d Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-7f2394c79f5837d5",
  "prefLabel": [
    {
      "@value": "(3r)- 3,7-dimethyloct-6-enal",
      "@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": "(3R)-(+)-citronellal",
      "@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_299"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(3R)-3,7-dimethyl-6-octenal",
      "@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_299"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(3R)-3,7-dimethyloct-6-enal",
      "@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_299"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(R)-(+)-Citronellal",
      "@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_299"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(R)-3,7-dimethyl-6-octenal",
      "@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_299"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(R)-3,7-dimethyloct-6-enal",
      "@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_299"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(R)-Citronellal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2385-77-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2385-77-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-Octenal, 3,7-dimethyl-, (3R)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2385-77-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2385-77-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-Octenal, 3,7-dimethyl-, (R)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2385-77-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2385-77-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Citronellal CP",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2385-77-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2385-77-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "d-Citronellal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2385-77-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2385-77-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H18O"
      ],
      "attested_by": {
        "C10H18O": [
          "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_299"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:75427"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)=CCC[C@@H](C)CC=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)=CCCC(C)CC=O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(3r)- 3,7-dimethyloct-6-enal"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)=CCC[C@@H](C)CC=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)=CCC[C@@H](C)CC=O"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "CC(C)=CCC[C@@H](C)CC=O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(3r)- 3,7-dimethyloct-6-enal"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)=CCC[C@@H](C)CC=O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NEHNMFOYXAPHSD-SNVBAGLBSA-N"
      ],
      "attested_by": {
        "NEHNMFOYXAPHSD-SNVBAGLBSA-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_299"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:75427"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)=CCC[C@@H](C)CC=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        154.253
      ],
      "attested_by": {
        "154.253": [
          "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_299"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)=CCC[C@@H](C)CC=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        154.135765,
        154.13577
      ],
      "attested_by": {
        "154.13577": [
          "enrich_references.chebi_semantic"
        ],
        "154.135765": [
          "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_299"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CCC=C(C)C)CC=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)=CCC[C@@H](C)CC=O"
          ]
        }
      ]
    },
    "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_299"
        ],
        "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": [
        "(3r)- 3,7-dimethyloct-6-enal"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "(3r)- 3,7-dimethyloct-6-enal"
        ]
      },
      "attested_by": {
        "(3r)- 3,7-dimethyloct-6-enal": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "CC(C)=CCC[C@@H](C)CC=O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(3r)- 3,7-dimethyloct-6-enal"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)=CCC[C@@H](C)CC=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "beilstein:1720791",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_299"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "beilstein:4654384",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_299"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "gmelin:985290",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_299"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.580E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75427;CAS:2385-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2385-77-5]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.017.450",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75427;CAS:2385-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2385-77-5]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=2385-77-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_299"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID6044482",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75427;CAS:2385-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2385-77-5]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0035820",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75427;CAS:2385-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2385-77-5]"
      }
    },
    {
      "@id": "https://lipidmaps.org/databases/lmsd/LMPR0102010007",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75427;CAS:2385-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2385-77-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/75427",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75427;CAS:2385-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[2385-77-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=517257",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75427;CAS:2385-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2385-77-5]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:299",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_id_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_299"
        ],
        "prov:wasDerivedFrom": "chebi.id"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1081721",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75427;CAS:2385-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2385-77-5]"
      }
    },
    {
      "@id": "https://www.genome.jp/entry/C09848",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_299"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://www.kegg.jp/entry/C09848",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75427;CAS:2385-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2385-77-5]"
      }
    },
    {
      "@id": "https://www.lipidmaps.org/databases/lmsd/LMPR0102010007",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_299"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28006",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75427;CAS:2385-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2385-77-5]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q413787",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:75427;CAS:2385-77-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2385-77-5]"
      }
    },
    {
      "@id": "knapsack:C00003037",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_299"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1c757846-3dbc-4ac1-a097-682ed9d96785",
    "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": [
        "2385-77-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=2385-77-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=2385-77-5"
        }
      ],
      "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": [
        "219-194-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=219-194-5"
      ],
      "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,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "The (3R)-stereoisomer of 3,7-dimethyloct-6-enal (citronellal).",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_299"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.