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CHEBI:185813 - 1-Hydroxyvitamin D3 cellobioside

ChEBI IDCHEBI:185813
ChEBI Name1-Hydroxyvitamin D3 cellobioside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H64O12
Net Charge0
Average Mass724.929
Monoisotopic Mass724.43978
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C[C@H](O)C1=C
InChIInChI=1S/C39H64O12/c1-20(2)8-6-9-21(3)26-13-14-27-23(10-7-15-39(26,27)5)11-12-24-16-25(17-28(42)22(24)4)48-37-35(47)33(45)36(30(19-41)50-37)51-38-34(46)32(44)31(43)29(18-40)49-38/h11-12,20-21,25-38,40-47H,4,6-10,13-19H2,1-3,5H3/b23-11+,24-12-/t21-,25-,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-,36-,37-,38+,39-/m1/s1
InChIKeyYEPVLSBVPOTXGK-KKUJWFSYSA-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)
1-Hydroxyvitamin D3 cellobioside (CHEBI:185813) is a vitamin D (CHEBI:27300)
IUPAC Name 
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1R,3Z,5S)-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]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
LMST03020670LIPID MAPS
24823381ChemSpider