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

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ChEBI Name (5Z,7E)-(1S,3R)-1,3,21-trihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one
ChEBI ID CHEBI:173054
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H30O4
Net Charge 0
Average Mass 346.467
Monoisotopic Mass 346.21441
InChI InChI=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
InChIKey IVRNANCGXNJMDD-ACYBWTRDSA-N
SMILES O=C([C@@H]1[C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)CO
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in brain (BTO:0000142). of strain C57BL/6J [EFO:0000606] See: MetaboLights Study
Roles Classification
Biological Role(s): 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.
(via vitamin D )
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ChEBI Ontology
Outgoing (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 Xrefs Databases
7826204 ChemSpider
LMST03020004 LIPID MAPS
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