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)

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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 ID	CHEBI:180968
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
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H45NO7S
Net Charge	0
Average Mass	515.713
Monoisotopic Mass	515.29167
SMILES	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C
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

ChEBI Ontology

Outgoing Relation(s)
	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

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