Consensus flow list

Fluvastatin

fo-9adc9857b912acc2

Identity

Type
Neutral molecule
CAS
93957-54-1
EC
695-664-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Fluvastatin

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

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string FJLGEFLZQAZZCD-JUFISIKESA-N, FJLGEFLZQAZZCD-MCBHFWOFSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
IUPAC name chemrof:IUPAC_name rac-(3R,5S,6E)-7-(3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl)-3,5-dihydroxy-6-heptenoic acid
Molecular formula chemrof:molecular_formula C24H26FNO4
Molecular mass chemrof:molecular_mass 411.473
Monoisotopic mass chemrof:monoisotopic_mass 411.184587, 411.18459
SMILES string chemrof:smiles_string CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21

Known URLs

38

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:9168031 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=93957-54-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38561 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.184.831 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.224.327 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2020636 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01095 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01095 enrich_references.pubchem_identifier_url
drugcentral.org https://drugcentral.org/drugcard/1229 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL350239 enrich_references.pubchem_identifier_url
glycosmos.org https://glycosmos.org/glycans/show/G54584QU enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4L066368AS enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0015227 enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C07014 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D07983 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07014 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D07983 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43325 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C61768 enrich_references.pubchem_identifier_url
patent patent:US4739073 enrich_references.chebi_xrefs
patent patent:WO8402131 enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA449688 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/JGSB3FMA14MA enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/JGSVLQJRT6W6 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/JGSXU7T4NN2K enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL350239 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/1548972 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/11273020 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12147804 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18410471 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18413661 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18452779 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18936176 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23212095 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23846727 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/41127 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q106039178 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Fluvastatin enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
fefde7c1-0a3c-464e-bcf8-74418d0280c1 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3964d977-07c1-4a89-a525-b063faf009cc Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b23e3cca-a470-450b-94a3-08a1db5a7c44 Environmental → Air → Indoor EF 3.1 kg 2
8bd56b57-2cf7-47a4-838c-26698a697001 Environmental → Air → Long-term EF 3.1 kg 0
9eccf643-1395-4279-8be0-cb3dd643a61d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
dda5e523-3b49-4958-b829-6de8fdde75cb Environmental → Air → Unknown EF 3.1 kg 2
049ee615-1d68-46ef-845e-2dc1ebb4bb55 Environmental → Ground → Agricultural EF 3.1 kg 2
8d3e0596-01b8-40d2-bb24-dd238cb3dd3f Environmental → Ground → Non-agricultural EF 3.1 kg 2
5bb1cb02-a2c6-45c9-bc98-cbdd814de0f3 Environmental → Ground → Unknown EF 3.1 kg 2
5d176aaf-65d7-4f35-9c1d-4184fa74d348 Environmental → Water → Long-term EF 3.1 kg 0
cb7a19b3-3502-460e-bd43-8ceb5033f1d7 Environmental → Water → Ocean EF 3.1 kg 2
8d3d256c-3300-48ef-a4b6-615107329274 Environmental → Water → Surface water EF 3.1 kg 2
caac6a80-0f30-4a01-bdbc-50cc60584edd 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-9adc9857b912acc2",
  "prefLabel": [
    {
      "@value": "Fluvastatin",
      "@language": "en",
      "@lang": "en",
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(+-)-fluvastatin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(6E)-erythro7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, (3R,5S,6E)-rel-",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, [R*,S*-(E)]-",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, [R*,S*-(E)]-(±)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cranoc",
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      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "erythro-(E)-3,5-dihydroxy-7-[3'-(4''-fluorophenyl)-1'-(1''-methylethyl)indol-2'-yl]hept-6-enoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Fluvastatin XL",
      "@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": "fluvastatina",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "fluvastatine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "fluvastatinum",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Leschol",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "rac-(3R,5S)-fluvastatin",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "rac-(3R,5S,6E)-7-(3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl)-3,5-dihydroxy-6-heptenoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "rac-(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "rel-(3R,5S,6E)-7-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C24H26FNO4"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21"
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      "provenance": [
        {
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        },
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
        "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1": [
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "FJLGEFLZQAZZCD-JUFISIKESA-N",
        "FJLGEFLZQAZZCD-MCBHFWOFSA-N"
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      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
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      ],
      "attested_by": {
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        "https://echa.europa.eu/search-for-chemicals?query=695-664-7"
      ],
      "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": "A racemate comprising equimolar amounts of (3R,5S)- and (3S,5R)-fluvastatin. An HMG-CoA reductase inhibitor, it is used (often as the corresponding sodium salt) to reduce triglycerides and LDL-cholesterol, and increase HDL-chloesterol, in the treatment of hyperlipidaemia.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_38561"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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