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CHEBI:182155 - Sulfo((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)alanine

ChEBI IDCHEBI:182155
ChEBI NameSulfo((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)alanine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H45NO9S
Net Charge0
Average Mass559.722
Monoisotopic Mass559.28150
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NC(CS(=O)(=O)O)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H45NO9S/c1-14(4-7-23(32)28-20(25(33)34)13-38(35,36)37)17-5-6-18-24-19(12-22(31)27(17,18)3)26(2)9-8-16(29)10-15(26)11-21(24)30/h14-22,24,29-31H,4-13H2,1-3H3,(H,28,32)(H,33,34)(H,35,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1
InChIKeyHTKDGIAMGUMIQO-FXNHETLCSA-N
ChEBI Ontology
Outgoing Relation(s)
Sulfo((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)alanine (CHEBI:182155) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
3-sulo-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoyl]amino]propanoic acid