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CHEBI:139277 - calcidiol 25-O-(β-D-glucuronate)

Default Structure
ChEBI IDCHEBI:139277
ChEBI Namecalcidiol 25-O-(β-D-glucuronate)
Stars
ASCII Namecalcidiol 25-O-(beta-D-glucuronate)
DefinitionA steroid glucuronide anion that is the conjugate base of calcidiol 25-O-(β-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.
Last Modified7 February 2018
Submitternhn
DownloadsMolfile
FormulaC33H51O8
Net Charge-1
Average Mass575.763
Monoisotopic Mass575.35894
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)CCC1=C
InChIInChI=1S/C33H52O8/c1-19-10-13-23(34)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)41-31-28(37)26(35)27(36)29(40-31)30(38)39/h11-12,20,23-29,31,34-37H,1,6-10,13-18H2,2-5H3,(H,38,39)/p-1/b21-11+,22-12-/t20-,23+,24-,25+,26+,27+,28-,29+,31+,33-/m1/s1
InChIKeyRQQPJTROOXJOLQ-IBWLQHGESA-M
ChEBI Ontology
Outgoing Relation(s)
calcidiol 25-O-(β-D-glucuronate) (CHEBI:139277) has functional parent calcidiol (CHEBI:17933)
calcidiol 25-O-(β-D-glucuronate) (CHEBI:139277) is a seco-cholestane conjugate (CHEBI:167104)
calcidiol 25-O-(β-D-glucuronate) (CHEBI:139277) is a steroid glucosiduronic acid anion (CHEBI:136637)
calcidiol 25-O-(β-D-glucuronate) (CHEBI:139277) is conjugate base of calcidiol 25-O-(β-D-glucuronide) (CHEBI:139610)
Incoming Relation(s)
calcidiol 25-O-(β-D-glucuronide) (CHEBI:139610) is conjugate acid of calcidiol 25-O-(β-D-glucuronate) (CHEBI:139277)
IUPAC Name 
(6R)-6-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]-2-methylheptan-2-yl β-D-glucopyranosiduronate
Synonyms  Source
25-hydroxyvitamin D3 25-O-(β-D-glucuronate)ChEBI
25-hydroxyvitamin D3 25-O-(β-D-glucuronide)(1−)SUBMITTER
(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol 25-yl β-D-glucopyranosiduronateChEBI
calcidiol 25-O-(β-D-glucuronide)(1−)ChEBI
UniProt Name  Source
calcidiol 25-O-(β-D-glucuronide)UniProt
Citations