Consensus flow list

Retinyl Acetate

fo-017a64cdf80abb0b

Identity

Type
Neutral molecule
CAS
127-47-9
EC
204-844-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Retinyl Acetate

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

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string QGNJRVVDBSJHIZ-QHLGVNSISA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
IUPAC name chemrof:IUPAC_name (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate
Molecular formula chemrof:molecular_formula C22H32O2
Molecular mass chemrof:molecular_mass 328.496
Monoisotopic mass chemrof:monoisotopic_mass 328.24023
SMILES string chemrof:smiles_string CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C

Known URLs

28

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
beilstein beilstein:1915439 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=127-47-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32095 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.405 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6021240 enrich_references.pubchem_identifier_url
drugcentral drugcentral:2372 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/2372 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=122045 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=122760 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=758220 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL486193 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3LE3D9D6OY enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.628D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D01621 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C13081 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D01621 enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR01090012 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR01090012 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=29035 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46864 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C1216 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/9LQNMGUZN11K enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL486193 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/638034 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=195559 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/35400 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q7316808 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Retinyl_acetate enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
109ea971-630f-4705-8110-5839f6f4125a Environmental → Air → Aircraft cruise height EF 3.1 kg 6
456706ad-d980-4942-b6e5-9480a542e686 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 6
0e5289e6-8a5a-4fab-8729-4ebe9d881f7d Environmental → Air → Indoor EF 3.1 kg 6
29d8d6a3-b795-41ac-b116-44a1970bac55 Environmental → Air → Long-term EF 3.1 kg 0
c84f6876-63ed-4dae-8ed3-9b9a82980563 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 6
fed48d40-af94-4cd5-85be-69f85de1b54f Environmental → Air → Unknown EF 3.1 kg 6
c45dfa62-e262-4ae5-b34b-39b89e64308b Environmental → Ground → Agricultural EF 3.1 kg 6
fa0baf07-0afc-4c63-8ab1-2463cf3fa224 Environmental → Ground → Non-agricultural EF 3.1 kg 6
bf57a89e-bd86-4cb5-8546-8ff43cd355bd Environmental → Ground → Unknown EF 3.1 kg 6
57fbfcdf-faa5-4c74-a82a-d644dc7103be Environmental → Water → Long-term EF 3.1 kg 0
a482b36a-2ba4-4260-984e-f923dc73c49e Environmental → Water → Ocean EF 3.1 kg 6
05b181d9-3743-4cf3-8e5a-967b873e0fb2 Environmental → Water → Surface water EF 3.1 kg 6
5f37356f-e037-4c0b-9991-15f3f361fc51 Environmental → Water → Unknown EF 3.1 kg 6

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-017a64cdf80abb0b",
  "prefLabel": [
    {
      "@value": "Retinyl Acetate",
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  ],
  "altLabel": [
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      "@value": "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "all-trans-Retinyl acetate",
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    {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Dry Vitamin A Acetate 325CWS/A",
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    },
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    },
    {
      "@value": "Retinol, acetate, all-trans-",
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    },
    {
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    },
    {
      "@value": "trans-Retinyl acetate",
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