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CHEBI:173069 - (5E,7E,10E)-(3S)-19-methyl-9,10-seco-5,7,10(19)-cholestatrien-3-ol

ChEBI IDCHEBI:173069
ChEBI Name(5E,7E,10E)-(3S)-19-methyl-9,10-seco-5,7,10(19)-cholestatrien-3-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O
Net Charge0
Average Mass398.675
Monoisotopic Mass398.35487
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CCC/C2=C\C=C1/C[C@@H](O)CC/C1=C\C
InChIInChI=1S/C28H46O/c1-6-22-14-15-25(29)19-24(22)13-12-23-11-8-18-28(5)26(16-17-27(23)28)21(4)10-7-9-20(2)3/h6,12-13,20-21,25-27,29H,7-11,14-19H2,1-5H3/b22-6+,23-12+,24-13+/t21-,25+,26-,27+,28-/m1/s1
InChIKeyGIRFRBWCDSDWHK-JTGCWGEGSA-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)
(5E,7E,10E)-(3S)-19-methyl-9,10-seco-5,7,10(19)-cholestatrien-3-ol (CHEBI:173069) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S,3E,4E)-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-ethylidenecyclohexan-1-ol
Manual XrefsDatabases
LMST03020335LIPID MAPS
4446863ChemSpider