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chenodeoxycholate 3-O-(beta-D-glucuronate)

Properties

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Occurences in reactions

MNX_ID

MNXM28662

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₃₀H₄₆O₁₀

charge

-2

mass

566.31019

reference

chebi:136894

InChIKey

GDNGOAUIUTXUES-BWGRGVIUSA-L

InChI

InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/p-2/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1

SMILES

C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O

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Similar chemical compounds in external resources
Identifier	Description
CHEBI:136894 chebi:136894	chenodeoxycholate 3-O-(beta-D-glucuronate) (3alpha,5beta,7alpha)-3-(beta-D-glucopyranuronosyloxy)-7-hydroxycholan-24-oate 3alpha,7alpha-dihydroxy-5beta-cholan-24-oate 3-O-(beta-D-glucuronide)(2-) 3alpha-(beta-D-glucopyranuronosyloxy)-7alpha-hydroxy-5beta-cholan-24-oate CDCA 3-glucuronide(2-) CDCA-3G (2-) chenodeoxycholate 3-O-(beta-D-glucuronide)(2-)
hmdb:HMDB0002430	(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid (2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-14-[(2R)-4-carboxybutan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-glucopyranosiduronate Chenodeoxycholic acid 3-glucuronide Chenodeoxycholic acid-3-b-D-glucuronide Chenodeoxycholic acid-3-beta-delta-glucuronide
lipidmaps:LMST05010028 lipidmapsM:LMST05010028	Chenodeoxycholic acid 3-glucuronide (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GlcA O4 ST 24:1
CHEBI:137725 chebi:137725	chenodeoxycholic acid 3-O-(beta-D-glucuronide) (3alpha,5beta,7alpha)-3-(beta-D-glucopyranuronosyloxy)-7-hydroxycholan-24-oic acid 3alpha-(beta-D-glucopyranuronosyloxy)-7alpha-hydroxy-5beta-cholan-24-oic acid CDCA 3- CDCA-3G chenodeoxycholic acid 3-beta-D-glucuronide chenodeoxycholic acid 3-glucuronide
hmdb:HMDB02430	secondary/obsolete/fantasy identifier