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taurocholate

MNXM2288 is deprecated and here replaced by MNXM1104296
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104296 Image of MNXM1104296
referencechebi:36257
formulaC26H44NO7S
global charge-1
mol weight514.705
InChIKeyWBWWGRHZICKQGZ-HZAMXZRMSA-M
InChIInChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/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](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 Image of MNXM1104296
SMILES (mnx)[CH3:1][C@H:15]([CH2:4][CH2:7][C:23](=[N:27][CH2:10][CH2:11][S:35]([OH:32])(=[O:33])=[O:34])[OH:31])[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:30])[C@:26]12[CH3:3])[C@@:25]1([CH3:2])[CH2:9][CH2:8][C@@H:17]([OH:28])[CH2:12][C@H:16]1[CH2:13][C@H:21]3[OH:29]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)31
in models (compartimentalized) 34
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-192332
reactomeM:R-ALL-192332
reactome:R-ALL-192421
reactomeM:R-ALL-192421
reactome:R-ALL-193512
reactomeM:R-ALL-193512
CHEBI:36257
chebi:36257
WBWWGRHZICKQGZ-HZAMXZRMSA-M 		taurocholate
2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate

seed.compound:cpd03047
seedM:cpd03047
WBWWGRHZICKQGZ-HZAMXZRMSA-M 		Taurocholate
2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24- oxocholan-24-yl)amino)ethanesulfonic acid
2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24- oxocholan-24-yl)amino)ethanesulphonic acid
2-((3-alpha,7-alpha,12-alpha-trihydroxy-24-oxo-5-beta-cholan- 24-yl)amino)ethanesulfonic acid
3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine
Cholyltaurine
N-choloyl-taurine
N-choloyltaurine
Taurocholic acid
acidum cholatauricum
cholaic acid
cholyltaurine
ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12- trihydroxy-24-oxocholan-24-yl)amino)-
taurocholate
taurocholic acid
tchola

sabiork.compound:7749
sabiorkM:7749
kegg.compound:C05122
keggC:C05122
WBWWGRHZICKQGZ-HZAMXZRMSA-M
WBWWGRHZICKQGZ-IECFWMJSSA-N 		Taurocholate
Cholyltaurine
Taurocholic acid

bigg.metabolite:tchola
biggM:tchola
WBWWGRHZICKQGZ-DFXZFZLWSA-N 		Taurocholic acid
hmdb:HMDB0000036
WBWWGRHZICKQGZ-HZAMXZRMSA-N 		Taurocholic acid
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid
3a,7a,12a-Trihydroxy-5b-cholanate 24-taurine
3a,7a,12a-Trihydroxy-5b-cholanic acid 24-taurine
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate 24-taurine
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 24-taurine
3alpha,7alpha,12alpha-trihydroxy-5beta-cholanate 24-taurine
3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine
Cholaate
Cholaic acid
Cholate taurine conjugate
Cholic acid taurine conjugate
Cholic acid taurine conjugic acid
Choloyl-taurine
Cholyltaurine
N-Choloyltaurine
Taurine cholate
Taurocholate
Taurocholic acid, (5 alpha)-isomer
Taurocholic acid, (7 beta)-isomer

lipidmaps:LMST05040001
lipidmapsM:LMST05040001
WBWWGRHZICKQGZ-HZAMXZRMSA-N 		Taurocholic acid
N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-taurine
O4
ST 24:1
TCA
Tau
Taurocholate

SLM:000485655
slm:000485655
WBWWGRHZICKQGZ-HZAMXZRMSA-M 		taurocholate

metacyc.compound:CPD-3743
metacycM:CPD-3743
WBWWGRHZICKQGZ-HZAMXZRMSA-M 		taurocholate
2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24- oxocholan-24-yl)amino)ethanesulfonic acid
2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24- oxocholan-24-yl)amino)ethanesulphonic acid
2-((3-alpha,7-alpha,12-alpha-trihydroxy-24-oxo-5-beta-cholan- 24-yl)amino)ethanesulfonic acid
3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine
N-choloyl-taurine
N-choloyltaurine
acidum cholatauricum
cholaic acid
cholyltaurine
ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12- trihydroxy-24-oxocholan-24-yl)amino)-
taurocholic acid

vmhM:tchola
vmhmetabolite:tchola
WBWWGRHZICKQGZ-QTBGCGAYSA-N 		taurocholate
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

CHEBI:28865
chebi:28865
WBWWGRHZICKQGZ-HZAMXZRMSA-N 		taurocholic acid
2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine
Choloyl-taurine
Cholyltaurine
N-choloyltaurine
Taurocholate
Taurocholic acid
cholic acid taurine conjugate

hmdb:HMDB00036
chebi:26854
chebi:3672
chebi:45901
chebi:9408
biggM:M_tchola
keggC:M_C05122
seedM:M_cpd03047
vmhM:M_tchola 		secondary/obsolete/fantasy identifier