Consensus flow list

Mestranol

fo-718217a7d99c79de

Identity

Type
Neutral molecule
CAS
72-33-3
EC
200-777-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Mestranol

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

Alternative labels

41

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string IMSSROKUHAOUJS-MJCUULBUSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C
IUPAC name chemrof:IUPAC_name (+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene
Molecular formula chemrof:molecular_formula C21H26O2
Molecular mass chemrof:molecular_mass 310.437
Monoisotopic mass chemrof:monoisotopic_mass 310.19328
SMILES string chemrof:smiles_string C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C

Known URLs

30

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=72-33-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6784 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.707 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0020814 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01357 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01357 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1714 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1714 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1201151 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/B2V233XGE7 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0015446 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.426E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C07618 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00575 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07618 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00575 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-2693 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43517 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C636 enrich_references.pubchem_identifier_url
patent patent:US2666769 enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA450388 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/ZRSMDM8SUCJQ enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1201151 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6291 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=125773 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12139060 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16414683 enrich_references.chebi_xrefs
reaxys reaxys:2625905 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q904308 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Mestranol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
06d99c02-0799-4375-9708-9ec28b215537 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
b8f8cea9-dd98-4790-a65c-02ddf6de98f2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
49c1ccbc-9237-43ea-826f-b7ec33504039 Environmental → Air → Indoor EF 3.1 kg 0
6e892192-607c-4b62-bb81-b7a00fbca036 Environmental → Air → Long-term EF 3.1 kg 0
386e28d0-bbf4-4239-8746-2bf77449fe8b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
b4380795-fd33-433b-8ca1-6b8aa6601f02 Environmental → Air → Unknown EF 3.1 kg 0
d17bf1e3-cccb-4d03-aed8-bd13297a7ddd Environmental → Ground → Agricultural EF 3.1 kg 0
6395faa0-d437-419c-9a4e-d9be0af9c10b Environmental → Ground → Non-agricultural EF 3.1 kg 0
0a6f0d20-1492-48ba-8503-50ba0ac11c92 Environmental → Ground → Unknown EF 3.1 kg 0
d5749dd3-cc8a-4007-b10a-69fe5cb714c8 Environmental → Water → Long-term EF 3.1 kg 0
81477c5e-15f3-4cbe-af93-0ea307d66a82 Environmental → Water → Ocean EF 3.1 kg 0
5f2b4f13-0b19-4d1b-ab2b-a7c0a1236566 Environmental → Water → Surface water EF 3.1 kg 0
4f1dd001-95cd-48dd-884e-b35f801f030a Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-718217a7d99c79de",
  "prefLabel": [
    {
      "@value": "Mestranol",
      "@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": "(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene",
      "@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_6784"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene",
      "@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_6784"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(17α)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(8R,9S,13S,14S,17R)-17-Ethynyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17β-o1",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17-ethynyl-3-methoxyestra-1(10),2,4-trien-17beta-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "17-Ethynyl-3-methoxyestra-1,3,5(10)-trien-17β-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "17-Ethynylestradiol 3-methyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethinylestradiol 3-methyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17β-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethynyl-3-methoxy-17β-hydroxy-Δ1,3,5(10)-estratriene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethynylestradiol 3-methyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethynylestradiol methyl ether",
      "@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=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "19-Nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17α)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methoxy-17alpha-ethynylestradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_6784"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-Methoxy-17α-ethinylestradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methoxy-17α-ethynylestradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-17β-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol",
      "@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_6784"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-Methoxyethynylestradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methylethynylestradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-O-Methyl-17α-ethynylestradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-O-Methylethynylestradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "33355",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "8027 C. B.",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Devocin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "EE 3ME",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethinylestradiol 3-methyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72-33-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-33-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethynylestradiol 3-methyl ether",
      "@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_6784"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
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