Consensus flow list

Identity

Type
Neutral molecule
CAS
97-65-4
EC
202-599-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Itaconic Acid

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string LVHBHZANLOWSRM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
IUPAC name chemrof:IUPAC_name Itaconic Acid
Molecular formula chemrof:molecular_formula C5H6O4
Molecular mass chemrof:molecular_mass 130.099
Monoisotopic mass chemrof:monoisotopic_mass 130.026609, 130.02661
SMILES string chemrof:smiles_string C=C(CC(=O)O)C(=O)O

Known URLs

29

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=25119-64-6 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=97-65-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30838 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.364 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2026608 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3357 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL359159 enrich_references.pubchem_identifier_url
ecmdb ecmdb:ECMDB02092 enrich_references.chebi_xrefs
gmelin gmelin:240640 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Q4516562YH enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0002092 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J38.149G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00490 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00490 enrich_references.pubchem_identifier_url
knapsack knapsack:C00033964 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA01170063 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01170063 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=1984 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=ITACONATE enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/811 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=017694 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/18584171 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23420787 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23610393 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24169454 enrich_references.chebi_xrefs
reaxys reaxys:1759501 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q903311 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Itaconic_acid enrich_references.chebi_xrefs
ymdb ymdb:YMDB00716 enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
037c2839-5c46-4141-9d27-e5d66d9b9681 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c1f175ec-c5a6-4210-bb6e-0c36a0eedbbd Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
0df6008a-ed20-4c43-8e16-df3d3b31ff9b Environmental → Air → Indoor EF 3.1 kg 4
b6061dd9-aba2-4b2f-9022-8abdb4e345d8 Environmental → Air → Long-term EF 3.1 kg 0
7c785f01-406c-426a-a467-7ff817abdd24 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
854462bd-d83f-4709-85e5-168385c8e0b8 Environmental → Air → Unknown EF 3.1 kg 4
6f73ab03-419b-4f6c-9e30-11c8627a6b9f Environmental → Ground → Agricultural EF 3.1 kg 4
ee71ed47-5f4f-44b4-94ba-d233da8036b4 Environmental → Ground → Non-agricultural EF 3.1 kg 4
5cce3949-c3ce-4a0b-bfc2-b66115cf1914 Environmental → Ground → Unknown EF 3.1 kg 4
809af863-cf9a-450b-8bb6-bd91e1b5508c Environmental → Water → Long-term EF 3.1 kg 0
53c920eb-6fa8-41b7-9215-d039d8ad02bb Environmental → Water → Ocean EF 3.1 kg 4
54d42a1e-d782-4243-be2c-fa39b6ad19b8 Environmental → Water → Surface water EF 3.1 kg 4
005e2728-a16b-4d94-b011-09d7d081a54d Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-335b4da222a63a96",
  "prefLabel": [
    {
      "@value": "Itaconic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Methylenebutanedioic 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=97-65-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-methylenesuccinic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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          "http://purl.obolibrary.org/obo/CHEBI_30838"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-methylidenebutanedioic 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": "2-propene-1,2-dicarboxylic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-Hydroxy-2-methylene-4-oxobutanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=97-65-4"
        ],
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      }
    },
    {
      "@value": "Butanedioic acid, 2-methylene-",
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    },
    {
      "@value": "Butanedioic acid, 2-methylene-, polymer with graphene, graft",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanedioic acid, methylene-",
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    },
    {
      "@value": "methylenebutanedioic acid",
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    },
    {
      "@value": "Methylenesuccinic acid",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "propylenedicarboxylic acid",
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    },
    {
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      "@value": [
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    },
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