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CHEBI:182861 - (6R)-2-(Hydroxymethyl)-6-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate

ChEBI IDCHEBI:182861
ChEBI Name(6R)-2-(Hydroxymethyl)-6-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H48O8S
Net Charge0
Average Mass532.740
Monoisotopic Mass532.30699
SMILES[H][C@@]12[C@H](O)CC3C[C@H](O)CCC3(C)[C@@]1([H])C[C@H](O)C1(C)[C@@H](C(C)CCCC(CO)COS(=O)(=O)O)CC[C@]12[H]
InChIInChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16?,17?,18?,19-,20-,21+,22+,23-,24+,25+,26?,27?/m1/s1
InChIKeyKAOLEMQCYWHOJQ-UOYWKCHUSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(6R)-2-(Hydroxymethyl)-6-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate (CHEBI:182861) is a bile acid (CHEBI:3098)
IUPAC Name 
[2-(hydroxymethyl)-6-[(3R,7R,8R,9S,12S,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]heptyl] hydrogen sulate