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CHEBI:138724 - all-trans-retinyl heptanoate

Default Structure
ChEBI IDCHEBI:138724
ChEBI Nameall-trans-retinyl heptanoate
Stars
ASCII Nameall-trans-retinyl heptanoate
DefinitionAn all-trans-retinyl ester obtained by formal condensation of the carboxy group of heptanoic acid with the hydroxy group of all-trans-retinol.
Last Modified28 July 2021
Submitternhn
DownloadsMolfile
FormulaC27H42O2
Net Charge0
Average Mass398.631
Monoisotopic Mass398.31848
SMILESCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C27H42O2/c1-7-8-9-10-16-26(28)29-21-19-23(3)14-11-13-22(2)17-18-25-24(4)15-12-20-27(25,5)6/h11,13-14,17-19H,7-10,12,15-16,20-21H2,1-6H3/b14-11+,18-17+,22-13+,23-19+
InChIKeyQLFIHDFIMGLXEA-XOEOKOMISA-N
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
fat-soluble vitamin (role)  Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
ChEBI Ontology
Outgoing Relation(s)
all-trans-retinyl heptanoate (CHEBI:138724) has functional parent heptanoic acid (CHEBI:45571)
all-trans-retinyl heptanoate (CHEBI:138724) is a all-trans-retinyl ester (CHEBI:63410)
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 heptanoate
Synonyms  Source
O-heptanoyl-all-trans-retinolSUBMITTER
O15-heptanoylretinolChEBI
retinol heptanoateChEBI
retinyl heptanoateChemIDplus
vitamin A heptanoateChEBI
UniProt Name  Source
all-trans-retinyl heptanoateUniProt
Manual XrefsDatabases
9513447ChemSpider
Registry NumbersSources
Reaxys:13669311Reaxys
CAS:88641-44-5ChemIDplus
Citations