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CHEBI:166754 - Vitamin D2 3-glucuronide

ChEBI IDCHEBI:166754
ChEBI NameVitamin D2 3-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H52O7
Net Charge0
Average Mass572.783
Monoisotopic Mass572.37130
SMILES[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCC1=C
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-LZDKXBRASA-N
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 3-glucuronide (CHEBI:166754) is a vitamin D (CHEBI:27300)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,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
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4947771ChemSpider