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CHEBI:181797 - (6R)-2-Hydroxy-2-methyl-6-((3R,5S,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:181797
ChEBI Name(6R)-2-Hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H48O8S
Net Charge0
Average Mass532.740
Monoisotopic Mass532.30699
SMILES[H][C@@]12C[C@H](O)CCC1(C)[C@@]1([H])C[C@H](O)C3(C)[C@@H](C(C)CCCC(C)(O)COS(=O)(=O)O)CC[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H48O8S/c1-16(6-5-10-25(2,31)15-35-36(32,33)34)19-7-8-20-24-21(14-23(30)27(19,20)4)26(3)11-9-18(28)12-17(26)13-22(24)29/h16-24,28-31H,5-15H2,1-4H3,(H,32,33,34)/t16?,17-,18+,19+,20-,21-,22+,23-,24-,25?,26?,27?/m0/s1
InChIKeyUTBBBXZUPUXYGZ-RMOKHKHISA-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-Hydroxy-2-methyl-6-((3R,5S,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:181797) is a bile acid (CHEBI:3098)
IUPAC Name 
[2-hydroxy-2-methyl-6-[(3R,5S,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