CHEBI:188018 - Vitamin D3 butyrate

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ChEBI Name Vitamin D3 butyrate
ChEBI ID CHEBI:188018
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C31H50O2
Net Charge 0
Average Mass 454.739
Monoisotopic Mass 454.38108
InChI InChI=1S/C31H50O2/c1-7-10-30(32)33-27-17-14-23(4)26(21-27)16-15-25-13-9-20-31(6)28(18-19-29(25)31)24(5)12-8-11-22(2)3/h15-16,22,24,27-29H,4,7-14,17-21H2,1-3,5-6H3/b25-15+,26-16-/t24-,27+,28-,29+,31-/m1/s1
InChIKey QUUDUVNKJWQDFG-BXWGOXEHSA-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(=O)CCC
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). 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 Vitamin D3 butyrate (CHEBI:188018) is a vitamin D (CHEBI:27300)
IUPAC Name
[(1S,3Z)-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-methylidenecyclohexyl] butanoate
Manual Xrefs Databases
20144644 ChemSpider
LMST03020654 LIPID MAPS
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Registry Number Type Source
31316-20-8 CAS Registry Number ChemIDplus