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taurodeoxycholate

Properties

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Occurences in reactions

MNX_ID

MNXM9132

	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	10

formula

C₂₆H₄₄NO₆S

charge

-1

mass

498.28948

reference

chebi:36261

InChIKey

AWDRATDZQPNJFN-VAYUFCLWSA-M

InChI

InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,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]3C[C@H](O)[C@@]21C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:36261 chebi:36261	taurodeoxycholate 2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate
bigg.metabolite:tdechola biggM:tdechola	Taurodeoxycholate
kegg.compound:C05463 keggC:C05463	Taurodeoxycholate Taurodeoxycholic acid
seed.compound:cpd03244 seedM:cpd03244	Taurodeoxycholate Taurodeoxycholic acid taurodeoxycholate
hmdb:HMDB0000896	Taurodeoxycholic acid 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-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,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid Acid, taurodeoxycholic Deoxycholate, taurine Deoxycholyltaurine Deoxytaurocholate Deoxytaurocholic acid N-(3a,12a-Dihydroxy-5b-cholan-24-oyl)-taurine Sodium taurodeoxycholate Sodium taurodeoxylate Taurine deoxycholate Taurodeoxycholate Taurodeoxycholate, sodium Taurodeoxycholic acid sodium salt Taurodeoxycholic acid sodium salt hydrate Taurodesoxycholate Taurodesoxycholic acid Tudcabil
lipidmaps:LMST05040013 lipidmapsM:LMST05040013	Taurodeoxycholic acid N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-taurine O4 ST 24:1 T Taurodeoxycholate
metacyc.compound:CPD-12457 metacycM:CPD-12457	taurodeoxycholate
CHEBI:9410 chebi:9410	taurodeoxycholic acid 2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid Taurodeoxycholate
hmdb:HMDB0004011 hmdb:HMDB00896 hmdb:HMDB04011 biggM:M_tdechola keggC:M_C05463 seedM:M_cpd03244	secondary/obsolete/fantasy identifier