CHEBI:181392 - 2-[[(4R)-4-[(3R,5R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

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ChEBI Name 2-[[(4R)-4-[(3R,5R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
ChEBI ID CHEBI:181392
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C26H45NO6S
Net Charge 0
Average Mass 499.710
Monoisotopic Mass 499.29676
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)/t16-,17-,18-,19?,20-,21+,22+,23+,25+,26-/m1/s1
InChIKey AWDRATDZQPNJFN-JCAYPLLTSA-N
SMILES S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@](C3[C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])(CC1)[H])C)[H])C
ChEBI Ontology
Outgoing 2-[[(4R)-4-[(3R,5R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (CHEBI:181392) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name
2-[[(4R)-4-[(3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonic acid
Manual Xref Database
C05463 KEGG COMPOUND
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