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chenodeoxycholate 3-O-(beta-D-glucuronide)(2-)

PropertiesImage
MNX_IDMNXM1363620 Image of MNXM1363620
referencechebi:136894
formulaC30H46O10
global charge-2
mol weight566.688
InChIKeyGDNGOAUIUTXUES-BWGRGVIUSA-L
InChIInChI=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
SMILESC[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/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)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 Image of MNXM1363620
SMILES (mnx)[CH3:1][C@H:14]([CH2:4][CH2:7][C:21](=[O:32])[OH:33])[C@H:17]1[CH2:5][CH2:6][C@H:18]2[C@H:22]3[C@H:19]([CH2:9][CH2:11][C@:30]12[CH3:3])[C@@:29]1([CH3:2])[CH2:10][CH2:8][C@@H:16]([O:39][C@H:28]2[C@H:25]([OH:36])[C@@H:23]([OH:34])[C@H:24]([OH:35])[C@@H:26]([C:27]([OH:37])=[O:38])[O:40]2)[CH2:12][C@H:15]1[CH2:13][C@H:20]3[OH:31]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:136894
chebi:136894
GDNGOAUIUTXUES-BWGRGVIUSA-L 		chenodeoxycholate 3-O-(beta-D-glucuronide)(2-)
(3alpha,5beta,7alpha)-3-(beta-D-glucopyranuronosyloxy)-7-hydroxycholan-24-oate
3alpha-(beta-D-glucopyranuronosyloxy)-7alpha-hydroxy-5beta-cholan-24-oate
chenodeoxycholate 3-O-(beta-D-glucuronate)

lipidmaps:LMST05010028
lipidmapsM:LMST05010028
GDNGOAUIUTXUES-BWGRGVIUSA-N 		Chenodeoxycholic acid 3-glucuronide
(3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid
GlcA
O4
ST 24:1

bigg.metabolite:cdca3g
biggM:cdca3g
vmhM:cdchac3glcur
vmhM:cdchac3glcur
vmhmetabolite:cdchac3glcur
vmhmetabolite:cdchac3glcur
GDNGOAUIUTXUES-BWGRGVIUSA-L 		Chenodeoxycholic acid-3glucuronide, CDCA-3G

CHEBI:137725
chebi:137725
GDNGOAUIUTXUES-BWGRGVIUSA-N 		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

vmhM:cdca3g
vmhM:cdca3g
biggM:M_cdca3g
vmhM:M_cdchac3glcur 		secondary/obsolete/fantasy identifier