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CHEBI:182826 - 2-(2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)acetamido)ethane-1-sulfonic acid

ChEBI IDCHEBI:182826
ChEBI Name2-(2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)acetamido)ethane-1-sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H48N2O7S
Net Charge0
Average Mass556.766
Monoisotopic Mass556.31822
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)NCC(=O)NCCS(=O)(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C28H48N2O7S/c1-17(4-9-25(33)30-16-26(34)29-12-13-38(35,36)37)21-7-8-22-20-6-5-18-14-19(31)10-11-27(18,2)23(20)15-24(32)28(21,22)3/h17-24,31-32H,4-16H2,1-3H3,(H,29,34)(H,30,33)(H,35,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1
InChIKeySVWHITUXVZXJRQ-YCHOJBIXSA-N
ChEBI Ontology
Outgoing Relation(s)
2-(2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)acetamido)ethane-1-sulfonic acid (CHEBI:182826) is a cholanoid (CHEBI:36078)
IUPAC Name 
2-[[2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]amino]acetyl]amino]ethanesulonic acid