CHEBI:139278 - calcidiol 3-O-(β-D-glucuronate)

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name calcidiol 3-O-(β-D-glucuronate) ChEBI ID CHEBI:139278 ChEBI ASCII Name calcidiol 3-O-(beta-D-glucuronate) Definition A steroid glucuronide anion that is the conjugate base of calcidiol 3-O-(β-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Stars This entity has been manually annotated by the ChEBI Team. Submitter Nevila Nouspikel Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C33H51O8 Net Charge -1 Average Mass 575.755 Monoisotopic Mass 575.35894 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)/p-1/b21-11+,22-12-/t20-,23+,24-,25+,26+,27+,28-,29+,31-,33-/m1/s1 InChIKey RYOQRDXVFJRWFJ-VIVSZJOJSA-M SMILES C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C ChEBI Ontology Outgoing calcidiol 3-O-(β-D-glucuronate) (CHEBI:139278) has functional parent calcidiol (CHEBI:17933) calcidiol 3-O-(β-D-glucuronate) (CHEBI:139278) is a seco-cholestane conjugate (CHEBI:167104) calcidiol 3-O-(β-D-glucuronate) (CHEBI:139278) is a steroid glucosiduronic acid anion (CHEBI:136637) calcidiol 3-O-(β-D-glucuronate) (CHEBI:139278) is conjugate base of calcidiol 3-O-(β-D-glucuronide) (CHEBI:139613) Incoming calcidiol 3-O-(β-D-glucuronide) (CHEBI:139613) is conjugate acid of calcidiol 3-O-(β-D-glucuronate) (CHEBI:139278) 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-glucopyranosiduronate Synonyms Sources 25-hydroxyvitamin D3 3-O-(β-D-glucuronate) ChEBI 25-hydroxyvitamin D3 3-O-(β-D-glucuronide)(1−) ChEBI calcidiol 3-O-(β-D-glucuronide) UniProt calcidiol 3-O-(β-D-glucuronide) ChEBI calcidiol 3-O-(β-D-glucuronide)(1−) SUBMITTER calcidiol 3-O-(β-D-glucuronide)(1−) ChEBI Citation Type Source 24641623 PubMed citation SUBMITTER Last Modified 07 February 2018