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CHEBI:166755 - Vitamin D3 glucosiduronate

ChEBI IDCHEBI:166755
ChEBI NameVitamin D3 glucosiduronate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H52O7
Net Charge0
Average Mass560.772
Monoisotopic Mass560.37130
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](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCC1=C
InChIInChI=1S/C33H52O7/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-33(25,26)5)12-13-23-18-24(14-11-20(23)3)39-32-29(36)27(34)28(35)30(40-32)31(37)38/h12-13,19,21,24-30,32,34-36H,3,6-11,14-18H2,1-2,4-5H3,(H,37,38)/b22-12+,23-13-/t21-,24+,25-,26+,27+,28+,29-,30+,32-,33-/m1/s1
InChIKeyHSMHKPFJPOTDCW-MFDWXRHISA-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 D3 glucosiduronate (CHEBI:166755) is a vitamin D (CHEBI:27300)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[(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]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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