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CHEBI:173054 - (5Z,7E)-(1S,3R)-1,3,21-trihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one

ChEBI IDCHEBI:173054
ChEBI Name(5Z,7E)-(1S,3R)-1,3,21-trihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H30O4
Net Charge0
Average Mass346.467
Monoisotopic Mass346.21441
SMILES[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C21H30O4/c1-13-15(10-16(23)11-19(13)24)6-5-14-4-3-9-21(2)17(14)7-8-18(21)20(25)12-22/h5-6,16-19,22-24H,1,3-4,7-12H2,2H3/b14-5+,15-6-/t16-,17+,18-,19+,21+/m1/s1
InChIKeyIVRNANCGXNJMDD-ACYBWTRDSA-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)
(5Z,7E)-(1S,3R)-1,3,21-trihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one (CHEBI:173054) is a vitamin D (CHEBI:27300)
IUPAC Name 
1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxyethanone
Manual XrefsDatabases
7826204ChemSpider
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