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deoxycholic acid 3-glucuronide

PropertiesImage
MNX_IDMNXM1137658 Image of MNXM1137658
referencechebi:145757
formulaC30H48O10
global charge0
mol weight568.704
InChIKeyNNEIBJNHWVDJBA-GYSLYLNXSA-N
InChIInChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[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]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 Image of MNXM1137658
SMILES (mnx)[CH3:1][C@H:14]([CH2:4][CH2:9][C:22](=[O:32])[OH:33])[C@H:18]1[CH2:7][CH2:8][C@H:19]2[C@@H:17]3[CH2:6][CH2:5][C@@H:15]4[CH2:12][C@H:16]([O:39][C@H:28]5[C@H:25]([OH:36])[C@@H:23]([OH:34])[C@H:24]([OH:35])[C@@H:26]([C:27](=[O:37])[OH:38])[O:40]5)[CH2:10][CH2:11][C@:29]4([CH3:2])[C@H:20]3[CH2:13][C@H:21]([OH:31])[C@:30]12[CH3:3]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:145757
chebi:145757
NNEIBJNHWVDJBA-GYSLYLNXSA-N 		deoxycholic acid 3-glucuronide
hmdb:HMDB0002596
NNEIBJNHWVDJBA-WJQHFXMBSA-N 		Deoxycholic acid 3-glucuronide
(2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,10R,11S,15R,16S)-14-[(2R)-4-carboxybutan-2-yl]-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
(2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,10R,11S,15R,16S)-14-[(2R)-4-carboxybutan-2-yl]-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Deoxycholate 3-glucuronide

lipidmaps:LMST05010046
lipidmapsM:LMST05010046
NNEIBJNHWVDJBA-GYSLYLNXSA-N 		Deoxycholic acid 3-glucuronide
GlcA
O4
ST 24:1

bigg.metabolite:dca3g
biggM:dca3g
NNEIBJNHWVDJBA-GYSLYLNXSA-N 		Deoxycholic acid-3glucuronide, CDA-3G

vmhM:dca3g
vmhmetabolite:dca3g
NNEIBJNHWVDJBA-WJQHFXMBSA-N 		Deoxycholic acid-3glucuronide, CDA-3G
(2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,10R,11S,15R,16S)-14-[(2R)-4-carboxybutan-2-yl]-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carbox

hmdb:HMDB02596
biggM:M_dca3g
vmhM:M_dca3g 		secondary/obsolete/fantasy identifier