EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:181350 - 3alpha,7alpha,12alpha,26,27-Pentahydroxy-5beta-cholestane 26-sulfate

ChEBI IDCHEBI:181350
ChEBI Name3alpha,7alpha,12alpha,26,27-Pentahydroxy-5beta-cholestane 26-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H48O8S
Net Charge0
Average Mass532.740
Monoisotopic Mass532.30699
SMILESCC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(O)CC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C
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-VIBXQTDUSA-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)
3alpha,7alpha,12alpha,26,27-Pentahydroxy-5beta-cholestane 26-sulfate (CHEBI:181350) is a bile acid (CHEBI:3098)
IUPAC Name 
[2-(hydroxymethyl)-6-[(3R,7R,12S)-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
Manual XrefsDatabases
LMST05020004LIPID MAPS
389567ChemSpider
C05468KEGG COMPOUND