calcitriol 25-O-(beta-D-glucuronide) (CHEBI:139600)

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:139600 - calcitriol 25-O-(β-D-glucuronide)

ChEBI ID	CHEBI:139600
ChEBI Name	calcitriol 25-O-(β-D-glucuronide)
Stars
ASCII Name	calcitriol 25-O-(beta-D-glucuronide)
Definition	A steroid glucosiduronic acid that is calcitriol in which the hydroxy hydrogen at position 25 has been replaced by a β-D-glucuronyl residue.
Last Modified	7 February 2018
Submitter	Steve
Downloads	Molfile

Formula	C33H52O9
Net Charge	0
Average Mass	592.770
Monoisotopic Mass	592.36113
SMILES	[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChI	InChI=1S/C33H52O9/c1-18(8-6-14-32(3,4)42-31-28(38)26(36)27(37)29(41-31)30(39)40)23-12-13-24-20(9-7-15-33(23,24)5)10-11-21-16-22(34)17-25(35)19(21)2/h10-11,18,22-29,31,34-38H,2,6-9,12-17H2,1,3-5H3,(H,39,40)/b20-10+,21-11-/t18-,22-,23-,24+,25+,26+,27+,28-,29+,31+,33-/m1/s1
InChIKey	UBEXJJQDSPZXNL-BHNPUNFPSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	liver (BTO:0000759)	PubMed (18177842)

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)
	calcitriol 25-O-(β-D-glucuronide) (CHEBI:139600) has functional parent calcitriol (CHEBI:17823)
	calcitriol 25-O-(β-D-glucuronide) (CHEBI:139600) has role human xenobiotic metabolite (CHEBI:76967)
	calcitriol 25-O-(β-D-glucuronide) (CHEBI:139600) is a D₃ vitamins (CHEBI:73558)
	calcitriol 25-O-(β-D-glucuronide) (CHEBI:139600) is a steroid glucosiduronic acid (CHEBI:26763)
	calcitriol 25-O-(β-D-glucuronide) (CHEBI:139600) is a β-D-glucosiduronic acid (CHEBI:15341)
	calcitriol 25-O-(β-D-glucuronide) (CHEBI:139600) is conjugate acid of calcitriol 25-O-(β-D-glucuronate) (CHEBI:139274)
Incoming Relation(s)
Incoming Relation(s)	calcitriol 25-O-(β-D-glucuronate) (CHEBI:139274) is conjugate base of calcitriol 25-O-(β-D-glucuronide) (CHEBI:139600)

IUPAC Name
(6R)-6-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]-2-methylheptan-2-yl β-D-glucopyranosiduronic acid

Synonyms	Source
calcitriol 25-O--(β-D-glucuronic acid)	ChEBI
1α,25-dihydroxyvitamin D₃ 25-O-(β-D-glucuronic acid)	ChEBI
1α,25-dihydroxyvitamin D₃ 25-O-(β-D-glucuronide)	ChEBI
calcitriol 25-glucuronide	ChEBI
calcitriol 25-β-glucuronide	ChEBI
(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3-diol-25-yl β-D-glucopyranosiduronic acid	ChEBI

Citations