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Taurocholic acid 3-sulfate

PropertiesImage
MNX_IDMNXM1137664 Image of MNXM1137664
referencechebi:166740
formulaC26H45NO10S2
global charge0
mol weight595.777
InChIKeyLKTXOQJJFLAZRW-HZAMXZRMSA-N
InChIInChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 Image of MNXM1137664
SMILES (mnx)[CH3:1][C@H:15]([CH2:4][CH2:7][C:23](=[N:27][CH2:10][CH2:11][S:38]([OH:31])(=[O:32])=[O:33])[OH:30])[C@H:18]1[CH2:5][CH2:6][C@H:19]2[C@H:24]3[C@H:20]([CH2:14][C@H:22]([OH:29])[C@:26]12[CH3:3])[C@@:25]1([CH3:2])[CH2:9][CH2:8][C@@H:17]([O:37][S:39]([OH:34])(=[O:35])=[O:36])[CH2:12][C@H:16]1[CH2:13][C@H:21]3[OH:28]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 5
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:166740
chebi:166740
LKTXOQJJFLAZRW-HZAMXZRMSA-N 		Taurocholic acid 3-sulfate
2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-sulooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonic acid

bigg.metabolite:tca3s
biggM:tca3s
LKTXOQJJFLAZRW-HZAMXZRMSA-N 		Taurocholic acid 3-sulfate
hmdb:HMDB0002581
LKTXOQJJFLAZRW-HZAMXZRMSA-N 		Taurocholic acid 3-sulfate
(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulfoethyl)pentanimidate
(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulphoethyl)pentanimidate
(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulphoethyl)pentanimidic acid
2-[(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
2-[(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid
3-Sulfocholyltaurine
7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5 beta-cholan-24-Oate
7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5beta-cholan-24-Oate
7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5beta-cholan-24-Oic acid
7,12-Dihydroxy-3-O-(beta-delta-glucopyranosyluronate)-5beta-cholan-24-Oate
7,12-Dihydroxy-3-O-(beta-delta-glucopyranosyluronate)-5beta-cholan-24-Oic acid
Cholate glucuronide
Cholic acid 3-O-glucuronide
Taurocholate 3-sulfate
Taurocholate 3-sulphate
Taurocholic acid 3-sulfuric acid
Taurocholic acid 3-sulphate
Taurocholic acid 3-sulphuric acid
Taurocholic acid 3a-sulfate
Taurocholic acid 3a-sulphate

lipidmaps:LMST05020031
lipidmapsM:LMST05020031
LKTXOQJJFLAZRW-HZAMXZRMSA-N 		Taurocholic acid 3-sulfate
N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-taurine 3-sulfate
Taurocholate 3-sulfate

hmdb:HMDB02581
biggM:M_tca3s 		secondary/obsolete/fantasy identifier