2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid (CHEBI:182390)

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CHEBI:182390 - 2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid

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ChEBI ID	CHEBI:182390
ChEBI Name	2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H43NO7S
Net Charge	0
Average Mass	513.697
Monoisotopic Mass	513.27602
SMILES	[H][C@@]12CC[C@]([H])([C@H](C)/C=C/C(=O)NCCS(=O)(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])[C@H](O)[C@H](O)[C@@]21[H]
InChI	InChI=1S/C26H43NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h4,7,15-20,22-24,28,30-31H,5-6,8-14H2,1-3H3,(H,27,29)(H,32,33,34)/b7-4+/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1
InChIKey	JZAIXDCPNUAWTQ-KAJAMYNGSA-N

ChEBI Ontology

Outgoing Relation(s)
	2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid (CHEBI:182390) is a bile acid taurine conjugate (CHEBI:23219)

IUPAC Name
2-[[(E,4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-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]pent-2-enoyl]amino]ethanesulonic acid