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CHEBI:182339 - 2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid

ChEBI IDCHEBI:182339
ChEBI Name2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H43NO6S
Net Charge0
Average Mass485.687
Monoisotopic Mass485.28111
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CC(=O)NCCS(=O)(=O)O)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C25H43NO6S/c1-15(12-22(29)26-10-11-33(30,31)32)18-4-5-19-23-20(7-9-25(18,19)3)24(2)8-6-17(27)13-16(24)14-21(23)28/h15-21,23,27-28H,4-14H2,1-3H3,(H,26,29)(H,30,31,32)/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1
InChIKeyUTTMPNQHQIRCGZ-ZQMFMVRBSA-N
ChEBI Ontology
Outgoing Relation(s)
2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid (CHEBI:182339) is a cholanoid (CHEBI:36078)
IUPAC Name 
2-[[(3R)-3-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]butanoyl]amino]ethanesulonic acid
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