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CHEBI:186828 - Vitamin D2 glucosiduronate

ChEBI IDCHEBI:186828
ChEBI NameVitamin D2 glucosiduronate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H52O7
Net Charge0
Average Mass572.783
Monoisotopic Mass572.37130
SMILES[H][C@]1([C@H](C)/C=C/[C@H](C)C(C)C)CCC2/C(=C/C=C3\CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CCC3=C)CCC[C@@]21C
InChIInChI=1S/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/b10-9+,23-12+,24-13+/t20-,22+,25?,26+,27?,28-,29-,30+,31-,33+,34+/m0/s1
InChIKeyNLCXHIGBBJLZMX-HLQYQDSBSA-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 D2 glucosiduronate (CHEBI:186828) is a vitamin D (CHEBI:27300)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
4947771ChemSpider
HMDB0010344HMDB
Registry NumbersSources
CAS:57803-96-0ChemIDplus