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

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ChEBI Name (5E,7E,10E)-(3S)-19-methyl-9,10-seco-5,7,10(19)-cholestatrien-3-ol
ChEBI ID CHEBI:173069
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H46O
Net Charge 0
Average Mass 398.675
Monoisotopic Mass 398.35487
InChI InChI=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
InChIKey GIRFRBWCDSDWHK-JTGCWGEGSA-N
SMILES O[C@@H]1C/C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2)C)[H])/C(/CC1)=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 (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 Xrefs Databases
4446863 ChemSpider
LMST03020335 LIPID MAPS
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