Consensus flow list

Octadec-9-enoic Acid - 2-aminoethanol (1:1)

fo-ab245b6576f4e7bd

Identity

Type
Molecular complex
CAS
2272-11-9
EC
218-878-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Octadec-9-enoic Acid - 2-aminoethanol (1:1)

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

Alternative labels

27

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string KGWDUNBJIMUFAP-KVVVOXFISA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9-;
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO
IUPAC name chemrof:IUPAC_name Monoethanolamine oleate
Molecular formula chemrof:molecular_formula C18H34O2.C2H7NO, C20H41NO3
Molecular mass chemrof:molecular_mass 343.552
Monoisotopic mass chemrof:monoisotopic_mass 343.30864, 343.308644
SMILES string chemrof:smiles_string CCCCCCCCC=CCCCCCCCC(=O)O.NCCO

Known URLs

20

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=2272-11-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:178699 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.017.163 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.4445632.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8023008 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB06689 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB06689 enrich_references.pubchem_identifier_url
drugcentral.org https://drugcentral.org/drugcard/4086 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3989529 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U4RY8MRX7C enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0015638 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D02276 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/D02276 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=149900 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C61757 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA164746758 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL3989529 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5282489 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/24460 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q6901567 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d86864ea-a068-4438-9f4d-35cc4a2d6e61 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
a66d41f8-1949-448e-b2fb-02fb05e62dd7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
94ae9786-937c-4413-97a3-cb8fe1ec1472 Environmental → Air → Indoor EF 3.1 kg 2
dcd9beb7-1fcd-44ba-89b7-460b5a06ff66 Environmental → Air → Long-term EF 3.1 kg 0
ba27f312-8625-4d44-a0c8-2a5a96e29144 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
20e1cbbc-35a7-44cb-8941-5834f12645f9 Environmental → Air → Unknown EF 3.1 kg 2
d9d11ed3-4b79-4ebc-bc8c-694919ffe113 Environmental → Ground → Agricultural EF 3.1 kg 2
88ce193f-ef97-4fb4-b1ed-633997c8bb31 Environmental → Ground → Non-agricultural EF 3.1 kg 2
a504251c-ee90-4dce-9f81-4738d589298a Environmental → Ground → Unknown EF 3.1 kg 2
fa89b16c-fb26-41aa-9a96-f1d25a7020e8 Environmental → Water → Long-term EF 3.1 kg 0
299f7970-4a94-4290-8f4c-0f4a8ed64b7b Environmental → Water → Ocean EF 3.1 kg 2
95720f45-4b3f-4f2f-910c-c4bfdc0deba9 Environmental → Water → Surface water EF 3.1 kg 2
19aadd0e-dba3-4a2b-a061-c9d9d51639cb Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-ab245b6576f4e7bd",
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  ],
  "altLabel": [
    {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
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      "@value": "Ethanol, 2-amino-, (9Z)-9-octadecenoate (salt)",
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      "@value": "Ethanol, 2-amino-, (Z)-9-octadecenoate (salt)",
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    {
      "@value": "Ethanol, 2-amino-, oleate (salt)",
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    },
    {
      "@value": "Ethanolamine oleate",
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      }
    },
    {
      "@value": "Monoethanolamine oleate",
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      }
    },
    {
      "@value": "Monolate",
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      }
    },
    {
      "@value": "Moramin",
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    },
    {
      "@value": "Neo-Varicane",
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    },
    {
      "@value": "Neosclerol",
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      }
    },
    {
      "@value": "Oldamin",
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        ],
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      }
    },
    {
      "@value": "Oleic acid ethanolamine salt",
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        ],
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      }
    },
    {
      "@value": "Oleic acid monoethanolamine",
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        ],
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      }
    },
    {
      "@value": "Oleic acid monoethanolamine salt",
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    },
    {
      "@value": "Oleic acid, 2-aminoethanol salt",
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      }
    },
    {
      "@value": "Oleic acid, compd. with 2-aminoethanol (1:1)",
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        ],
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      }
    },
    {
      "@value": "Phlebocid",
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    },
    {
      "@value": "Thanomin",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tindanol",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Varex",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Varicetin",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=2272-11-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Hydroxyethylammonium oleate",
      "@language": "en",
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      "provenance": {
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        ],
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      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C18H34O2.C2H7NO",
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      "rdfs:label": "Molecular formula",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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