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taurolithocholate

Properties

Image

Occurences in reactions

MNX_ID

MNXM731413

	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	15

formula

C₂₆H₄₄NO₅S

charge

-1

mass

482.29457

reference

chebi:17179

InChIKey

QBYUNVOYXHFVKC-GBURMNQMSA-M

InChI

InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-176565 reactomeM:R-ALL-176565 CHEBI:17179 chebi:17179	taurolithocholate 2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate
bigg.metabolite:HC02192 biggM:HC02192 SLM:000501304 slm:000501304	Taurolithocholate
kegg.compound:C02592 keggC:C02592	Taurolithocholate Taurolithocholic acid
seed.compound:cpd01694 seedM:cpd01694	Taurolithocholate Taurolithocholic acid taurolithocholate
lipidmaps:LMST05040003 lipidmapsM:LMST05040003	Taurolithocholic acid N-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine O3 ST 24:1 T Taurolithocholate
metacyc.compound:TAUROLITHOCHOLATE metacycM:TAUROLITHOCHOLATE	taurolithocholate
CHEBI:36259 chebi:36259	taurolithocholic acid 2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid Taurolithocholate Taurolithocholic acid lithocholyltaurine
chebi:15199 chebi:26857 chebi:26859 chebi:9411 biggM:M_HC02192 keggC:M_C02592 seedM:M_cpd01694	secondary/obsolete/fantasy identifier