CHEBI:180968 - 2-[4-[(3R,7R,12S)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid

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ChEBI Name 2-[4-[(3R,7R,12S)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
ChEBI ID CHEBI:180968
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H45NO7S
Net Charge 0
Average Mass 515.710
Monoisotopic Mass 515.29167
InChI InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21?,22+,24?,25?,26?/m1/s1
InChIKey WBWWGRHZICKQGZ-PYEIVCKISA-N
SMILES S(O)(=O)(=O)CCNC(=O)CCC(C1C2(C(C3C(C4(C(CC3O)C[C@H](O)CC4)C)C[C@@H]2O)CC1)C)C
ChEBI Ontology
Outgoing 2-[4-[(3R,7R,12S)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid (CHEBI:180968) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name
2-[4-[(3R,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulonic acid
Manual Xref Database
8615 ChemSpider
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