Consensus flow list

Mycophenolic acid

fo-d7e50774efda4bc5

Identity

Type
NeutralMolecule
CAS
24280-93-1
EC
246-119-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
60 across every transformer

Structure

Structure diagram for Mycophenolic acid

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

What it is used for

1

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string HPNSFSBZBAHARI-RUDMXATFSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
Isomeric SMILES string chemrof:isomeric_smiles_string COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
IUPAC name chemrof:IUPAC_name (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
Molecular formula chemrof:molecular_formula C17H20O6
Molecular mass chemrof:molecular_mass 320.341
Monoisotopic mass chemrof:monoisotopic_mass 320.125988, 320.12599
SMILES string chemrof:smiles_string COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2

Known URLs

41

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=24280-93-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:168396 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.041.912 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4041070 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01024 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01024 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1860 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1860 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=129185 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=757424 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL866 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/HU9DX48N0T enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0015159 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.768E enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J49.437B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D05096 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C20380 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D05096 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43267 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C673 enrich_references.pubchem_identifier_url
patent patent:US4753935 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:MOA enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA164748728 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/KV1WMZTSUMNK enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL866 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/446541 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=007220 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11272311 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15470161 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16629948 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16640327 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17482154 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17498396 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18194117 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18611107 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18996104 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19689217 enrich_references.chebi_xrefs
reaxys reaxys:318158 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/7145 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q420553 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Mycophenolic_acid enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
698e1acd-b68d-48ab-9b10-b5d86f8c98d0 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6c08a927-2dd8-45a0-898d-7a87178ba08c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
501add48-6c88-4845-a576-ff76e8cdb506 Environmental → Air → Indoor EF 3.1 kg 2
0599e89b-23b7-4a38-8ceb-a28d40b39dbb Environmental → Air → Long-term EF 3.1 kg 0
1a05cb69-24da-4b73-a801-4b6e7ebfd5e7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
68883461-cb1d-4309-8962-c797c5bad4d7 Environmental → Air → Unknown EF 3.1 kg 2
e3fb8792-d7ec-4566-8bfa-9c4cc5d96d53 Environmental → Ground → Agricultural EF 3.1 kg 2
792c7180-fc8a-4391-a466-e52f25cb5c3c Environmental → Ground → Non-agricultural EF 3.1 kg 2
ad1d918f-50c2-4b13-840c-c82499ff9df9 Environmental → Ground → Unknown EF 3.1 kg 2
59e1548a-02d1-4e92-8ff2-81f2134b1434 Environmental → Water → Long-term EF 3.1 kg 0
9abb43ce-2d3e-421c-bc13-803af8d38d2c Environmental → Water → Ocean EF 3.1 kg 2
ec299b48-0643-4820-8d3e-a6afcfef5c37 Environmental → Water → Surface water EF 3.1 kg 2
bca83da3-23e4-415f-98da-464d5648d12b Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (60 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-d7e50774efda4bc5",
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    {
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  "altLabel": [
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    },
    {
      "@value": "acide mycophenolique",
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    },
    {
      "@value": "acido micofenolico",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "acidum mycophenolicum",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Melbex",
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    },
    {
      "@value": "MeSH ID: D009173",
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      }
    },
    {
      "@value": "Micofenolico acido",
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    },
    {
      "@value": "Mycophenolate",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Mycophenolsaeure",
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  "properties": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "24280-93-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=24280-93-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=24280-93-1"
        }
      ],
      "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": [
        "246-119-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=246-119-3"
      ],
      "provenance": {
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        "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 member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_168396"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ],
  "http://purl.obolibrary.org/obo/RO_0000087": [
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_78298",
      "rdfs:label": "environmental contaminant",
      "http://www.w3.org/2004/02/skos/core#definition": "Any minor or unwanted substance introduced into the environment that can have undesired effects.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

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