Consensus flow list

Identity

Type
MolecularAnion
CAS
471-53-4
EC
207-444-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Enoxolone

This substance carries 4 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge -1, 0
InChI2D key string chemrof:inchi2d_key_string MPDGHEJMBKOTSU-YKLVYJNSSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34), InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1, InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12, [H][C@]12C(=O)C=C3[C@]4([H])C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
IUPAC name chemrof:IUPAC_name (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-13-keto-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid, (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid, (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
Molecular formula chemrof:molecular_formula C30H45O4, C30H46O4
Molecular mass chemrof:molecular_mass 469.686, 470.694
Monoisotopic mass chemrof:monoisotopic_mass 469.33233, 470.33961
SMILES string chemrof:smiles_string CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1, CC1(C(=O)[O-])CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

Known URLs

33

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=471-53-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17573 enrich_references.chebi_id_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30853 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.769 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9020669 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB13089 enrich_references.pubchem_identifier_url
drugcentral drugcentral:3178 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/3178 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL230006 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/P540XA09DR enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.943I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C02283 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00156 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C02283 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00156 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003521 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0106150014 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=165746 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C526 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:CBW enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/UYNLNKT5GDPG enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL230006 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10114 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=557763 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/14411793 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17166674 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18771671 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24386942 enrich_references.chebi_xrefs
reaxys reaxys:2229654 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1311506 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q5948038 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Enoxolone enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Glycyrrhetinic_acid enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
81533ac5-4949-444a-b964-b1fa6ac96b0b Environmental → Air → Aircraft cruise height EF 3.1 kg 0
1adc3997-b285-44da-911a-5dbfffd98940 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
bee8ceb3-e867-44c2-bd3b-d3b369ee89ff Environmental → Air → Indoor EF 3.1 kg 0
78dc45fd-339d-4dfe-94c3-02867a800c96 Environmental → Air → Long-term EF 3.1 kg 0
00e7c8d7-6dac-4310-a4da-f9c4c7fb4ad4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
2170a375-4ebb-4a67-8f15-89f672715e03 Environmental → Air → Unknown EF 3.1 kg 0
9b10880c-64eb-4dcf-abbf-9093b2f794d9 Environmental → Ground → Agricultural EF 3.1 kg 0
cb13796b-a72d-4e3d-b3e3-8e9d51d5d3cd Environmental → Ground → Non-agricultural EF 3.1 kg 0
71664771-f4ad-400b-b98e-d4b4d045462b Environmental → Ground → Unknown EF 3.1 kg 0
45fe62c7-00d1-449f-8fad-cac0b609c1f1 Environmental → Water → Long-term EF 3.1 kg 0
b6dc7a56-65b3-4faf-bdb0-9b6dee85770a Environmental → Water → Ocean EF 3.1 kg 0
41ff1c72-83be-445d-a7b3-26099490dee9 Environmental → Water → Surface water EF 3.1 kg 0
f970fdce-ea4d-4922-b73d-e817079b425a Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-305eae1601d2c7c2",
  "prefLabel": [
    {
      "@value": "Enoxolone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(3β,20β)-3-Hydroxy-11-oxoolean-12-en-29-oic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=471-53-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "18beta-glycyrrhetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "18β-Glycyrrhetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "18β-Glycyrrhetinic acid",
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      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=471-53-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3beta-hydroxy-11-oxoolean-12-en-30-oate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_17573"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3beta-hydroxy-11-oxoolean-12-en-30-oic acid",
      "@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_30853"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Arthrodont",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:471-53-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=471-53-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Biosone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=471-53-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glycyrrhetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glycyrrhetin",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glycyrrhetinate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Glycyrrhetinic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_30853"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "MeSH ID: D006034",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=471-53-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3β,20β)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=471-53-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:471-53-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=471-53-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Subglycyrrhelinic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:471-53-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=471-53-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Uralenic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:471-53-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=471-53-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α-Glycyrrhetinic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=471-53-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C30H45O4",
        "C30H46O4"
      ],
      "attested_by": {
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        ],
        "C30H46O4": [
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      },
      "rdfs:label": "Molecular formula",
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C"
          ]
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
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      "rdfs:label": "SMILES",
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