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taurocholate

Properties

Image

Occurences in reactions

MNX_ID

MNXM1104296

	#reac
in my sandbox	0
in MNXref (generic)	19
in models (compartimentalized)	31

formula

C₂₆H₄₄NO₇S

charge

-1

mass

514.2844

reference

chebi:36257

InChIKey

WBWWGRHZICKQGZ-HZAMXZRMSA-M

InChI

InChI=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

SMILES

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

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:36257 chebi:36257	taurocholate 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate
seed.compound:cpd03047 seedM:cpd03047	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	Taurocholate Cholyltaurine Taurocholic acid
bigg.metabolite:tchola biggM:tchola	Taurocholic acid
hmdb:HMDB0000036	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	Taurocholic acid N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-taurine O5 ST 24:1 T Taurocholic Acid
SLM:000485655 slm:000485655	taurocholate
metacyc.compound:CPD-3743 metacycM:CPD-3743	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
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:28865 chebi:28865	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	secondary/obsolete/fantasy identifier