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taurolithocholate 3-sulfate

MNXM162796 is deprecated and replaced by MNXM1950

Properties

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Occurences in reactions

MNX_ID

MNXM1950

	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	13

formula

C₂₆H₄₃NO₈S₂

charge

-2

mass

561.24411

reference

chebi:58301

InChIKey

HSNPMXROZIQAQD-GBURMNQMSA-L

InChI

InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t17-,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](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58301 chebi:58301	taurolithocholate 3-sulfate 2-[(24-oxo-3alpha-sulfonatooxy-5beta-cholan-24-yl)amino]ethanesulfonate taurolithocholic acid sulfate dianion taurolithocholic acid sulfate(2-)
bigg.metabolite:HC02198 biggM:HC02198	2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-5-(sulfonatooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonate
seed.compound:cpd02286 seedM:cpd02286	Taurolithocholate sulfate 3alpha-Sulfatolithocholyltaurine 3alpha-sulfatolithocholyltaurine Taurolithocholic acid 3-sulfate taurolithocholate sulfate taurolithocholic acid 3-sulfate
kegg.compound:C03642 keggC:C03642	Taurolithocholate sulfate 3alpha-Sulfatolithocholyltaurine Taurolithocholic acid 3-sulfate
lipidmaps:LMST05020003 lipidmapsM:LMST05020003	Taurolithocholate sulfate N-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine 3-sulfate
hmdb:HMDB0002580	Taurolithocholic acid 3-sulfate (3a-Sulfato-5b-cholan-24-oyl)-2'-aminoethanesulfonate (3a-Sulfato-5b-cholan-24-oyl)-2'-aminoethanesulfonic acid (3a-Sulphato-5b-cholan-24-oyl)-2'-aminoethanesulphonate (3a-Sulphato-5b-cholan-24-oyl)-2'-aminoethanesulphonic acid (3alpha-Sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonate (3alpha-Sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonic acid (3alpha-Sulphato-5beta-cholan-24-oyl)-2'-aminoethanesulphonate (3alpha-Sulphato-5beta-cholan-24-oyl)-2'-aminoethanesulphonic acid (3alpha-sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonate (3alpha-sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonic acid (3alpha-sulphato-5beta-cholan-24-oyl)-2'-aminoethanesulphonate (3alpha-sulphato-5beta-cholan-24-oyl)-2'-aminoethanesulphonic acid 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[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)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid 3a-Sulfatolithocholyltaurine 3a-Sulphatolithocholyltaurine 3alpha-Sulfatolithocholyltaurine 3alpha-Sulphatolithocholyltaurine 3alpha-sulfatolithocholyltaurine 3alpha-sulphatolithocholyltaurine SLCT-3-Sulfate SLCT-3-Sulfuric acid SLCT-3-Sulphate SLCT-3-Sulphuric acid TLC-S Taurolithocholate 3-sulfate Taurolithocholate 3-sulphate Taurolithocholate sulfate Taurolithocholate sulphate Taurolithocholic acid 3-sulfuric acid Taurolithocholic acid 3-sulphate Taurolithocholic acid 3-sulphuric acid Taurolithocholic acid sulfate Taurolithocholic acid sulfuric acid Taurolithocholic acid sulphate Taurolithocholic acid sulphuric acid
metacyc.compound:TAUROLITHOCHOLATE-SULFATE metacycM:TAUROLITHOCHOLATE-SULFATE	taurolithocholate sulfate 3alpha-sulfatolithocholyltaurine taurolithocholic acid 3-sulfate
reactome:R-ALL-176483 reactomeM:R-ALL-176483 reactome:R-ALL-433120 reactomeM:R-ALL-433120 CHEBI:17864 chebi:17864	taurolithocholic acid sulfate (3alpha-sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonate 2-[(24-oxo-3alpha-sulfooxy-5beta-cholan-24-yl)amino]ethanesulfonic acid 3alpha-Sulfatolithocholyltaurine Slct-3-sulfate TLC-S Taurolithocholate 3-sulfate Taurolithocholate sulfate Taurolithocholic acid 3-sulfate
hmdb:HMDB02580 chebi:15200 chebi:1716 chebi:26858 chebi:9412 biggM:M_HC02198 keggC:M_C03642 seedM:M_cpd02286	secondary/obsolete/fantasy identifier