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taurochenodeoxycholate

MNXM731822 is deprecated and replaced by MNXM731821
PropertiesImage
MNX_IDMNXM731821 Image of MNXM731821
referencechebi:9407
formulaC26H44NO6S
global charge-1
mol weight498.706
InChIKeyBHTRKEVKTKCXOH-BJLOMENOSA-M
InChIInChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,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]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 Image of MNXM731821
SMILES (mnx)[CH3:1][C@H:16]([CH2:4][CH2:7][C:23](=[N:27][CH2:12][CH2:13][S:34]([OH:31])(=[O:32])=[O:33])[OH:30])[C@H:19]1[CH2:5][CH2:6][C@H:20]2[C@H:24]3[C@H:21]([CH2:9][CH2:11][C@:26]12[CH3:3])[C@@:25]1([CH3:2])[CH2:10][CH2:8][C@@H:18]([OH:28])[CH2:14][C@H:17]1[CH2:15][C@H:22]3[OH:29]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)16
in models (compartimentalized) 7
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-192415
reactomeM:R-ALL-192415
CHEBI:9407
chebi:9407
BHTRKEVKTKCXOH-BJLOMENOSA-M 		taurochenodeoxycholate
2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate
Taurochenodeoxycholate
taurochenodeoxycholate anion
taurochenodeoxycholate(1-)

sabiork.compound:7935
sabiorkM:7935
BHTRKEVKTKCXOH-BJLOMENOSA-M 		Taurochenodeoxycholate
Chenodeoxycholoyltaurine

seed.compound:cpd03246
seedM:cpd03246
BHTRKEVKTKCXOH-BJLOMENOSA-M 		Taurochenodeoxycholate
Chenodeoxycholoyltaurine
N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)taurine
Taurochenodeoxycholic acid
chenodeoxycholoyltaurine
taurochenodeoxycholate

kegg.compound:C05465
keggC:C05465
BHTRKEVKTKCXOH-BJLOMENOSA-N 		Taurochenodeoxycholate
Chenodeoxycholoyltaurine
Taurochenodeoxycholic acid

lipidmaps:LMST05040005
lipidmapsM:LMST05040005
BHTRKEVKTKCXOH-BJLOMENOSA-N 		Taurochenodeoxycholic acid
2-[(3a,7a-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate
N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine
O3
ST 24:1
TCDCA
Tau
Taurochenodeoxycholate
hmdb:HMDB0000951
BHTRKEVKTKCXOH-BJLOMENOSA-N 		Taurochenodesoxycholic acid
12-Deoxycholyltaurine
12-Desoxycholyltaurine
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-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)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid
3a,7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide
Acid, taurochenodeoxycholic
Chenodeoxycholate, taurine
Chenodeoxycholoyltaurine
Chenodeoxycholyltaurine
Chenyltaurine
N-(3a,7a-Dihydroxy-5b-cholan-24-oyl)-taurine
Taurine chenodeoxycholate
Taurine chenodeoxycholic acid
Taurochenodeoxycholate
Taurochenodeoxycholic acid
Taurochenodesoxycholate

SLM:000485376
slm:000485376
BHTRKEVKTKCXOH-BJLOMENOSA-M 		taurochenodeoxycholate

vmhM:tdchola
vmhmetabolite:tdchola
BHTRKEVKTKCXOH-BJLOMENOSA-M 		taurochenodeoxycholate
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

metacyc.compound:CPD-7283
metacycM:CPD-7283
BHTRKEVKTKCXOH-BJLOMENOSA-M 		taurochenodeoxycholate
N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)taurine
chenodeoxycholoyltaurine

CHEBI:192786
chebi:192786
BHTRKEVKTKCXOH-BJLOMENOSA-N 		taurochenodeoxycholic acid-2,2,4,4-d4

reactome:R-ALL-159422
reactomeM:R-ALL-159422
reactome:R-ALL-193484
reactomeM:R-ALL-193484
CHEBI:16525
chebi:16525
BHTRKEVKTKCXOH-BJLOMENOSA-N 		taurochenodeoxycholic acid
2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
Chenodeoxycholoyltaurine
Taurochenodeoxycholic acid
taurine chenodeoxycholate
taurochenodeoxycholate

hmdb:HMDB00951
chebi:13961
chebi:23096
chebi:3590
chebi:46136
chebi:57802
keggC:M_C05465
seedM:M_cpd03246
vmhM:M_tdchola 		secondary/obsolete/fantasy identifier