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CHEBI:186899 - Vitamin D3 sulfoconjugate

ChEBI IDCHEBI:186899
ChEBI NameVitamin D3 sulfoconjugate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O4S
Net Charge0
Average Mass464.712
Monoisotopic Mass464.29603
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](OS(=O)(=O)O)CCC1=C
InChIInChI=1S/C27H44O4S/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(14-11-20(23)3)31-32(28,29)30/h12-13,19,21,24-26H,3,6-11,14-18H2,1-2,4-5H3,(H,28,29,30)/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
InChIKeyCAVKNZYPPDUUIT-YRZJJWOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Biological Role:
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.
ChEBI Ontology
Outgoing Relation(s)
Vitamin D3 sulfoconjugate (CHEBI:186899) 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] hydrogen sulate
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