CHEBI:173060 - (5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

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ChEBI Name (5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
ChEBI ID CHEBI:173060
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C26H42O3
Net Charge 0
Average Mass 402.619
Monoisotopic Mass 402.31340
InChI InChI=1S/C26H42O3/c1-17(2)12-14-29-19(4)23-10-11-24-20(7-6-13-26(23,24)5)8-9-21-15-22(27)16-25(28)18(21)3/h8-9,17,19,22-25,27-28H,3,6-7,10-16H2,1-2,4-5H3/b20-8+,21-9-/t19-,22+,23+,24-,25-,26+/m0/s1
InChIKey OSURJGQBRKBWMU-JRTYMHBXSA-N
SMILES O([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)CCC(C)C
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)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol (CHEBI:173060) is a vitamin D (CHEBI:27300)
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual Xrefs Databases
7826243 ChemSpider
LMST03020044 LIPID MAPS
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Registry Number Type Source
111687-67-3 CAS Registry Number ChemIDplus