EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:173065 - (7E)-(3S,6S)-6,19-cyclo-9,10-seco-5(10),7-cholestadien-3-ol

ChEBI IDCHEBI:173065
ChEBI Name(7E)-(3S,6S)-6,19-cyclo-9,10-seco-5(10),7-cholestadien-3-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O
Net Charge0
Average Mass384.648
Monoisotopic Mass384.33922
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CCC/C2=C\[C@@H]1CC2=C1C[C@@H](O)CC2
InChIInChI=1S/C27H44O/c1-18(2)7-5-8-19(3)25-12-13-26-21(9-6-14-27(25,26)4)16-22-15-20-10-11-23(28)17-24(20)22/h16,18-19,22-23,25-26,28H,5-15,17H2,1-4H3/b21-16+/t19-,22+,23+,25-,26+,27-/m1/s1
InChIKeyXDJIBTPXDQQNLP-ACRGJXSGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) brain (BTO:0000142) MetaboLights (MTBLS2457) Strain: C57BL/6J [EFO:0000606]
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)
(7E)-(3S,6S)-6,19-cyclo-9,10-seco-5(10),7-cholestadien-3-ol (CHEBI:173065) is a vitamin D (CHEBI:27300)
IUPAC Name 
(3S,8S)-8-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]bicyclo[4.2.0]oct-1(6)-en-3-ol
Manual XrefsDatabases
7826369ChemSpider
LMST03020230LIPID MAPS