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taurohyocholate

MNXM4836 is deprecated and here replaced by MNXM1094293
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1094293 Image of MNXM1094293
referencechebi:58874
formulaC26H44NO7S
global charge-1
mol weight514.705
InChIKeyXSOLDPYUICCHJX-QZEPYOAJSA-M
InChIInChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-1/t15-,16-,17-,18+,19+,20+,22+,23-,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@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1 Image of MNXM1094293
SMILES (mnx)[CH3:1][C@H:15]([CH2:4][CH2:7][C:21](=[N:27][CH2:12][CH2:13][S:35]([OH:32])(=[O:33])=[O:34])[OH:29])[C@H:17]1[CH2:5][CH2:6][C@H:18]2[C@H:22]3[C@H:19]([CH2:9][CH2:11][C@:25]12[CH3:2])[C@@:26]1([CH3:3])[CH2:10][CH2:8][C@@H:16]([OH:28])[CH2:14][C@H:20]1[C@@H:23]([OH:30])[C@H:24]3[OH:31]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 7
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58874
chebi:58874
XSOLDPYUICCHJX-QZEPYOAJSA-M 		taurohyocholate
2-[(3alpha,6alpha,7alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate
taurohyocholate anion

kegg.compound:C15516
keggC:C15516
XSOLDPYUICCHJX-QZEPYOAJSA-N 		Taurohyocholate
N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine

seed.compound:cpd11196
seedM:cpd11196
XSOLDPYUICCHJX-QZEPYOAJSA-M 		Taurohyocholate
N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine
N-(3alpha,6alpha,7alpha-trihydroxy-5beta-cholan-24-oyl)taurine
taurohyocholate

vmhM:thyochol
vmhmetabolite:thyochol
XSOLDPYUICCHJX-KHNANXDSSA-M 		Taurohyocholic acid; N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine
2-[(4R)-4-[(2R,5R,7R,8R,9S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

lipidmaps:LMST05040010
lipidmapsM:LMST05040010
XSOLDPYUICCHJX-QZEPYOAJSA-N 		Taurohyocholic acid
N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)-taurine
O4
ST 24:1
THCA
Tau
Taurine Hyocholate
Tauro-gamma-muricholic Acid
Taurohyocholate

bigg.metabolite:thyochol
biggM:thyochol
XSOLDPYUICCHJX-QZEPYOAJSA-M 		Taurohyocholic acid
N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine

metacyc.compound:CPD-7282
metacycM:CPD-7282
XSOLDPYUICCHJX-QZEPYOAJSA-M 		taurohyocholate
N-(3alpha,6alpha,7alpha-trihydroxy-5beta-cholan-24-oyl)taurine

CHEBI:52022
chebi:52022
XSOLDPYUICCHJX-QZEPYOAJSA-N 		taurohyocholic acid
2-[(3alpha,6alpha,7alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
N-(3alpha,6alpha,7alpha-trihydroxy-5beta-cholan-24-oyl)taurine
Taurohyocholate

biggM:M_thyochol
keggC:M_C15516
seedM:M_cpd11196
vmhM:M_thyochol 		secondary/obsolete/fantasy identifier