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

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ChEBI Name (7E)-(3S,6S)-6,19-cyclo-9,10-seco-5(10),7-cholestadien-3-ol
ChEBI ID CHEBI:173065
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O
Net Charge 0
Average Mass 384.648
Monoisotopic Mass 384.33922
InChI InChI=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
InChIKey XDJIBTPXDQQNLP-ACRGJXSGSA-N
SMILES O[C@@H]1CC=2[C@H](\C=C/3\[C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CCC3)C)[H])CC2CC1
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 (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 Xrefs Databases
7826369 ChemSpider
LMST03020230 LIPID MAPS
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