Brightway Flows 1.0
GitHub

Docosanoic Acid

fo-b5d8d817a7e7521a

Identity

Type
Neutral molecule
CAS
112-85-6
EC
204-010-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Docosanoic Acid

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string UKMSUNONTOPOIO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
IUPAC name chemrof:IUPAC_name Docosanoic Acid
Molecular formula chemrof:molecular_formula C22H44O2
Molecular mass chemrof:molecular_mass 340.592
Monoisotopic mass chemrof:monoisotopic_mass 340.33413, 340.334131
SMILES string chemrof:smiles_string CCCCCCCCCCCCCCCCCCCCCC(=O)O

Known URLs

32

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=112-85-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28941 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.646 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.7923.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3026930 enrich_references.pubchem_identifier_url
drugcentral drugcentral:3855 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/3855 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=32364 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1173474 enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB005830 enrich_references.chebi_xrefs
gmelin gmelin:232293 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H390488X0A enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000944 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.461I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C08281 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C08281 enrich_references.pubchem_identifier_url
knapsack knapsack:C00001211 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA01010022 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01010022 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C68322 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:EO3 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8215 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/11124748 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12357383 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15716582 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20565070 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32601219 enrich_references.chebi_xrefs
reaxys reaxys:1792887 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1368203 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q422590 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Behenic_acid enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
4adcca81-e726-42d6-8647-88266cb1eb2a Environmental → Air → Aircraft cruise height EF 3.1 kg 4
3d31b5da-717b-48b4-b32b-5d64d0ee5106 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
f00f2c7a-7fb1-4679-b433-c0cf6049146e Environmental → Air → Indoor EF 3.1 kg 4
b76a4bdc-ef39-4f50-8001-883ea0fa5214 Environmental → Air → Long-term EF 3.1 kg 0
866e5f5e-651d-4ca3-937e-68f48bc1a02a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
d0f5c40c-38db-481b-97a1-7f10ef3a652b Environmental → Air → Unknown EF 3.1 kg 4
a4d7436f-c8ad-4053-8b5e-413c90f98292 Environmental → Ground → Agricultural EF 3.1 kg 4
8369bac7-7bfd-4a6a-87cd-7cb98cb07399 Environmental → Ground → Non-agricultural EF 3.1 kg 4
760dad8b-991b-453e-8010-3e7a65c5dfed Environmental → Ground → Unknown EF 3.1 kg 4
f4afbd38-a87d-4b76-bb92-086340c0f0d6 Environmental → Water → Long-term EF 3.1 kg 0
69fef015-648a-47b6-82da-35e20f02a72d Environmental → Water → Ocean EF 3.1 kg 4
e4302d61-9638-4a11-8e10-fe31e359d5e8 Environmental → Water → Surface water EF 3.1 kg 4
a27ec26e-a304-4ab1-a196-54b98c9923fc Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-b5d8d817a7e7521a",
  "prefLabel": [
    {
      "@value": "Docosanoic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-docosanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "B 100DF",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=112-85-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Behenic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Behensaeure",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "CH3-[CH2]20-COOH",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "docosanic acid",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Docosanoate",
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      }
    },
    {
      "@value": "docosoic acid",
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      "provenance": {
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      }
    },
    {
      "@value": "Dokosansaeure",
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    {
      "@value": "Edenor C 22-85R",
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    },
    {
      "@value": "Edenor C 22-85RGS",
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    },
    {
      "@value": "Glycon B 70",
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    },
    {
      "@value": "Heneicosansaeure",
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    },
    {
      "@value": "Hydrofol 2022-55",
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    },
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  "properties": {
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      },
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        },
        {
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          "prov:hadPrimarySource": [
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      ]
    },
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  "references": [
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      "@id": "foodb.food:FDB005830",
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