CHEBI:176156 - 25-Hydroxyvitamin D2-25-glucuronide

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ChEBI Name 25-Hydroxyvitamin D2-25-glucuronide
ChEBI ID CHEBI:176156
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C34H52O8
Net Charge 0
Average Mass 588.782
Monoisotopic Mass 588.36622
InChI InChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37)30(41-32)31(39)40/h9,11-13,20-21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9+,22-12+,23-13-/t20-,21+,24?,25-,26?,27+,28+,29-,30+,32+,34-/m1/s1
InChIKey MWEHQOJAQKGFMP-JJVXHKTJSA-N
SMILES O(C([C@H](\C=C\[C@H]([C@@]1([C@@]2(C(CC1)/C(/CCC2)=C/C=C\3/CC(O)CCC3=C)C)[H])C)C)(C)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O
Roles Classification
Biological Role(s): 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.
(via vitamin D )
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ChEBI Ontology
Outgoing 25-Hydroxyvitamin D2-25-glucuronide (CHEBI:176156) is a vitamin D (CHEBI:27300)
IUPAC Name
(2S,3S,4S,5R,6S)-6-[(E,3S,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xrefs Databases
4947981 ChemSpider
HMDB0010342 HMDB
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Registry Number Type Source
76020-77-4 CAS Registry Number ChemIDplus