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CHEBI:188018 - Vitamin D3 butyrate

ChEBI IDCHEBI:188018
ChEBI NameVitamin D3 butyrate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H50O2
Net Charge0
Average Mass454.739
Monoisotopic Mass454.38108
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](OC(=O)CCC)CCC1=C
InChIInChI=1S/C31H50O2/c1-7-10-30(32)33-27-17-14-23(4)26(21-27)16-15-25-13-9-20-31(6)28(18-19-29(25)31)24(5)12-8-11-22(2)3/h15-16,22,24,27-29H,4,7-14,17-21H2,1-3,5-6H3/b25-15+,26-16-/t24-,27+,28-,29+,31-/m1/s1
InChIKeyQUUDUVNKJWQDFG-BXWGOXEHSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
Roles Classification
Biological Role:
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)
Vitamin D3 butyrate (CHEBI:188018) is a vitamin D (CHEBI:27300)
IUPAC Name 
[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] butanoate
Manual XrefsDatabases
LMST03020654LIPID MAPS
20144644ChemSpider
Registry NumbersSources
CAS:31316-20-8ChemIDplus