Consensus flow list

Fumaric Acid

fo-ffe6cfba2e633e3f

Identity

Type
Neutral molecule
CAS
110-17-8
EC
203-743-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Fumaric Acid

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

Alternative labels

20

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string VZCYOOQTPOCHFL-OWOJBTEDSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
Isomeric SMILES string chemrof:isomeric_smiles_string O=C(O)/C=C/C(=O)O
IUPAC name chemrof:IUPAC_name Fumaric Acid
Molecular formula chemrof:molecular_formula C4H4O4
Molecular mass chemrof:molecular_mass 116.072
Monoisotopic mass chemrof:monoisotopic_mass 116.010959, 116.01096
SMILES string chemrof:smiles_string O=C(O)C=CC(=O)O

Known URLs

43

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=110-17-8 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=9003-16-1 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18012 enrich_references.chebi_id_link
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1173 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3021518 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01677 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01677 enrich_references.pubchem_identifier_url
drugcentral drugcentral:3229 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/3229 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2752 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=760395 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL503160 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/fumaric-acid enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB003291 enrich_references.chebi_xrefs
gmelin gmelin:49855 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/88XHZ13131 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000134 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.880K enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J292.521D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00122 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D02308 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00122 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D02308 enrich_references.pubchem_identifier_url
knapsack knapsack:C00001183 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37095 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=FUM enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C63655 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:FUM enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL503160 enrich_references.pubchem_identifier_url
ppdb ppdb:1347 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/444972 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=008707 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/17439666 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21414846 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22113915 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22217732 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22516248 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23472183 enrich_references.chebi_xrefs
reaxys reaxys:605763 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/25389 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q139857 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Fumaric_Acid enrich_references.chebi_xrefs
Wikipedia https://en.wikipedia.org/wiki/Fumaric_acid enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0498e7bf-e9e8-4929-a1be-4f2723959e96 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
9c883f2f-6402-4af9-bb8c-da155c7fb267 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
daf9d5da-3637-471a-b8f1-1bb100772d89 Environmental → Air → Indoor EF 3.1 kg 4
03b34a6e-d86d-4a87-a235-4714f70ff684 Environmental → Air → Long-term EF 3.1 kg 0
3d8cf2f4-fa84-4d40-ba87-2cf7d2948448 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
74c09974-9faf-498b-8b15-a82cf3eb0ec9 Environmental → Air → Unknown EF 3.1 kg 4
ae02f0a3-7d57-48a4-a039-c4cdfefd324b Environmental → Ground → Agricultural EF 3.1 kg 4
1e204d81-9e0c-4632-8030-fd39d0e3b445 Environmental → Ground → Non-agricultural EF 3.1 kg 4
d960ac53-382e-4ad4-a473-25924df4d9bb Environmental → Ground → Unknown EF 3.1 kg 4
041cef07-ed0f-4079-a70c-7f31995c3e06 Environmental → Water → Long-term EF 3.1 kg 0
6f12275f-ce8a-434e-9b38-ea2c78cd778c Environmental → Water → Ocean EF 3.1 kg 4
69cd3a8e-7251-4b44-918d-edbc398c84d2 Environmental → Water → Surface water EF 3.1 kg 4
0c1369b1-ef6c-433f-bf5e-4d7a2766e5ae Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-ffe6cfba2e633e3f",
  "prefLabel": [
    {
      "@value": "Fumaric Acid",
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    {
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    },
    {
      "@value": "(E)-2-butenedioic acid",
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    {
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      "@value": "2-Butenedioic acid (2E)-",
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    {
      "@value": "2-Butenedioic acid, (E)-",
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      }
    },
    {
      "@value": "Allomaleic acid",
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      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Boletic acid",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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    },
    {
      "@value": "E297",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Fumarates",
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      "@lang": "en",
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    },
    {
      "@value": "Fumarsaeure",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Lichenic acid",
      "@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=110-17-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "MeSH ID: D005650",
      "@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=110-17-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Petrom",
      "@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": "trans-1,2-ethylenedicarboxylic acid",
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      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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    },
    {
      "@value": "trans-2-Butenedioic acid",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "trans-but-2-enedioic acid",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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    },
    {
      "@value": "trans-Butenedioic acid",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "trans-ethene-1,2-dioic acid",
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  "properties": {
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        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "203-743-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=203-743-0"
      ],
      "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 butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_18012"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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