calcidiol 3-O-(beta-D-glucuronide) (CHEBI:139613)

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CHEBI:139613 - calcidiol 3-O-(β-D-glucuronide)

ChEBI ID	CHEBI:139613
ChEBI Name	calcidiol 3-O-(β-D-glucuronide)
Stars
ASCII Name	calcidiol 3-O-(beta-D-glucuronide)
Definition	A steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 3 has been replaced by a β-D-glucuronyl residue.
Last Modified	7 February 2018
Submitter	Steve
Downloads	Molfile

Formula	C33H52O8
Net Charge	0
Average Mass	576.771
Monoisotopic Mass	576.36622
SMILES	[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[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
InChI	InChI=1S/C33H52O8/c1-19-10-13-23(40-31-28(36)26(34)27(35)29(41-31)30(37)38)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)39/h11-12,20,23-29,31,34-36,39H,1,6-10,13-18H2,2-5H3,(H,37,38)/b21-11+,22-12-/t20-,23+,24-,25+,26+,27+,28-,29+,31-,33-/m1/s1
InChIKey	RYOQRDXVFJRWFJ-VIVSZJOJSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	liver (BTO:0000759)	PubMed (24641623)

Roles Classification

Biological Roles:

human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans.

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)
	calcidiol 3-O-(β-D-glucuronide) (CHEBI:139613) has functional parent calcidiol (CHEBI:17933)
	calcidiol 3-O-(β-D-glucuronide) (CHEBI:139613) has role human xenobiotic metabolite (CHEBI:76967)
	calcidiol 3-O-(β-D-glucuronide) (CHEBI:139613) is a D₃ vitamins (CHEBI:73558)
	calcidiol 3-O-(β-D-glucuronide) (CHEBI:139613) is a steroid glucosiduronic acid (CHEBI:26763)
	calcidiol 3-O-(β-D-glucuronide) (CHEBI:139613) is a β-D-glucosiduronic acid (CHEBI:15341)
	calcidiol 3-O-(β-D-glucuronide) (CHEBI:139613) is conjugate acid of calcidiol 3-O-(β-D-glucuronate) (CHEBI:139278)
Incoming Relation(s)
Incoming Relation(s)	calcidiol 3-O-(β-D-glucuronate) (CHEBI:139278) is conjugate base of calcidiol 3-O-(β-D-glucuronide) (CHEBI:139613)

IUPAC Name
(1S,3Z)-3-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexyl β-D-glucopyranosiduronic acid

Synonyms	Source
calcidiol 3-β-glucuronide	ChEBI
25(OH)D₃3G	ChEBI
(3S,5Z,7E)-25-hydroxy-9,10-secocholesta-5,7,10(19)-trien-3-yl β-D-glucopyranosiduronic acid	ChEBI
calcidiol 3-O-glucoronide	ChEBI
25-hydroxyvitamin D₃ 3-O-(β-D-glucuronic acid)	ChEBI
25-hydroxyvitamin D₃ 3-O-(β-D-glucuronide)	ChEBI

Registry Numbers	Sources
Reaxys:7401269	Reaxys

Citations