Search MNXref
 Feedback

taurolithocholate

MNXM2868 is deprecated and here replaced by MNXM731413
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM731413 Image of MNXM731413
referencechebi:17179
formulaC26H44NO5S
global charge-1
mol weight482.707
InChIKeyQBYUNVOYXHFVKC-GBURMNQMSA-M
InChIInChI=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
SMILESC[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@]12C
MNX internals
InChI (mnx)InChI=1/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)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 Image of MNXM731413
SMILES (mnx)[CH3:1][C@H:17]([CH2:4][CH2:9][C:24](=[N:27][CH2:14][CH2:15][S:33]([OH:30])(=[O:31])=[O:32])[OH:29])[C@H:21]1[CH2:7][CH2:8][C@H:22]2[C@@H:20]3[CH2:6][CH2:5][C@@H:18]4[CH2:16][C@H:19]([OH:28])[CH2:10][CH2:12][C@:25]4([CH3:2])[C@H:23]3[CH2:11][CH2:13][C@:26]12[CH3:3]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 12
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-176565
reactomeM:R-ALL-176565
CHEBI:17179
chebi:17179
QBYUNVOYXHFVKC-GBURMNQMSA-M 		taurolithocholate
2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate
hmdb:HMDB0000722
QBYUNVOYXHFVKC-GBURMNQMSA-N 		Lithocholyltaurine
2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-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,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid
3alpha-Hydroxy-5beta-cholanoyltaurine
3alpha-Hydroxy-N-(2-sulfoethyl)-5beta-cholan-24-amide
3alpha-hydroxy-5beta-cholanoyltaurine
3alpha-hydroxy-N-(2-sulfoethyl)-5beta-cholan-24-amide
Acid, taurolithocholic
Lithocholate, taurine
Lithocholic acid taurine conjugate
Taurine lithocholate
Taurolithocholate
Taurolithocholic acid
Taurolithocholic acid, monosodium salt

bigg.metabolite:HC02192
biggM:HC02192
SLM:000501304
slm:000501304
QBYUNVOYXHFVKC-GBURMNQMSA-M 		Taurolithocholate

vmhM:C02592
vmhmetabolite:C02592
QBYUNVOYXHFVKC-GBURMNQMSA-N 		Taurolithocholate
2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

kegg.compound:C02592
keggC:C02592
QBYUNVOYXHFVKC-GBURMNQMSA-N 		Taurolithocholate
Taurolithocholic acid

seed.compound:cpd01694
seedM:cpd01694
QBYUNVOYXHFVKC-GBURMNQMSA-M 		Taurolithocholate
Taurolithocholic acid
taurolithocholate

lipidmaps:LMST05040003
lipidmapsM:LMST05040003
QBYUNVOYXHFVKC-GBURMNQMSA-N 		Taurolithocholic acid
N-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine
O2
ST 24:1
TLCA
Tau
Taurolithocholate

metacyc.compound:TAUROLITHOCHOLATE
metacycM:TAUROLITHOCHOLATE
QBYUNVOYXHFVKC-GBURMNQMSA-M 		taurolithocholate

vmhM:HC02192
vmhmetabolite:HC02192
QBYUNVOYXHFVKC-GBURMNQMSA-M 		taurolithocholate
2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

CHEBI:36259
chebi:36259
QBYUNVOYXHFVKC-GBURMNQMSA-N 		taurolithocholic acid
2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
Taurolithocholate
Taurolithocholic acid
lithocholyltaurine

hmdb:HMDB00722
chebi:15199
chebi:26857
chebi:26859
chebi:9411
biggM:M_HC02192
keggC:M_C02592
seedM:M_cpd01694
vmhM:M_C02592
vmhM:M_HC02192 		secondary/obsolete/fantasy identifier