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tauroursodeoxycholate

MNXM162420 is deprecated and here replaced by MNXM730341
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM730341 Image of MNXM730341
referencechebi:132028
formulaC26H44NO6S
global charge-1
mol weight498.706
InChIKeyBHTRKEVKTKCXOH-LBSADWJPSA-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 MNXM730341
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)12
in models (compartimentalized) 13
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:132028
chebi:132028
BHTRKEVKTKCXOH-LBSADWJPSA-M 		tauroursodeoxycholate
2-[(3alpha,7beta-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate
2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonate
N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine(1-)
N-ursodeoxycholoyltaurine(1-)

bigg.metabolite:HC02195
biggM:HC02195
BHTRKEVKTKCXOH-LBSADWJPSA-N 		Tauroursodeoxycholate

lipidmaps:LMST05040015
lipidmapsM:LMST05040015
BHTRKEVKTKCXOH-LBSADWJPSA-N 		Tauroursodeoxycholic acid
3alpha,7beta-dihydroxy-5beta-cholanoyl Taurine
N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-taurine
O3
ST 24:1
TUDCA
Tau
Tauroursodeoxycholate

kegg.compound:C16868
keggC:C16868
BHTRKEVKTKCXOH-LBSADWJPSA-N 		Tauroursodeoxycholic acid
N-(3alpha,7beta-Dihydroxy-5beta-cholan-24-oyl)-taurine

seed.compound:cpd17168
seedM:cpd17168
BHTRKEVKTKCXOH-LBSADWJPSA-M 		Tauroursodeoxycholic acid
N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine
tauroursodeoxycholate

kegg.drug:D11836
keggD:D11836
BHTRKEVKTKCXOH-LBSADWJPSA-N 		Taurursodiol (USAN)
Tauroursodeoxycholic acid
Ursodoxicoltaurine

SLM:000501455
slm:000501455
BHTRKEVKTKCXOH-LBSADWJPSA-M 		tauroursodeoxycholate

vmhM:HC02195
vmhmetabolite:HC02195
BHTRKEVKTKCXOH-JYTJCMSLSA-M 		tauroursodeoxycholate
2-[(4R)-4-[(1S,2S,5R,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

metacyc.compound:CPD-18799
metacycM:CPD-18799
BHTRKEVKTKCXOH-LBSADWJPSA-M 		tauroursodeoxycholate
N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine

CHEBI:80774
chebi:80774
BHTRKEVKTKCXOH-LBSADWJPSA-N 		tauroursodeoxycholic acid
2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid
2-[(3alpha,7beta-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid
3alpha,7beta-dihydroxy-5beta-cholanoyltaurine
N-(3-alpha,7-beta-Dihydroxy-5-beta-cholan-24-oyl)-Taurine
N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine
N-ursodeoxycholoyltaurine
TUDCA
Taurolite
UR 906
Ursodeoxycholyltaurine

chebi:132326
biggM:M_HC02195
keggC:M_C16868
keggD:M_D11836
seedM:M_cpd17168
vmhM:M_HC02195 		secondary/obsolete/fantasy identifier