EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:166752 - 25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)ether

ChEBI IDCHEBI:166752
ChEBI Name25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)ether
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H46O3
Net Charge0
Average Mass442.684
Monoisotopic Mass442.34470
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](OC2CO2)CCC1=C
InChIInChI=1S/C29H46O3/c1-20-10-13-24(32-27-19-31-27)18-23(20)12-11-22-9-7-17-29(5)25(14-15-26(22)29)21(2)8-6-16-28(3,4)30/h11-12,21,24-27,30H,1,6-10,13-19H2,2-5H3/b22-11+,23-12-/t21-,24+,25-,26+,27?,29-/m1/s1
InChIKeyZVTCDSVEACOJSM-DVVMEBMCSA-N
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)
25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)ether (CHEBI:166752) is a vitamin D (CHEBI:27300)
IUPAC Name 
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5S)-2-methylidene-5-(oxiran-2-yloxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
Manual XrefsDatabases
24823367ChemSpider
LMST03020624LIPID MAPS