EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:182102 - (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-7-Acetoxy-6-(acetoxymethyl)heptan-2-yl)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diyl diacetate

ChEBI IDCHEBI:182102
ChEBI Name(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-7-Acetoxy-6-(acetoxymethyl)heptan-2-yl)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diyl diacetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H56O9
Net Charge0
Average Mass620.824
Monoisotopic Mass620.39243
SMILES[H][C@]12C[C@H](OC(C)=O)CCC1(C)[C@@]1([H])C[C@H](O)C3(C)[C@@H](C(C)CCCC(COC(C)=O)COC(C)=O)CC[C@@]3([H])[C@]1([H])[C@H](OC(C)=O)C2
InChIInChI=1S/C35H56O9/c1-20(9-8-10-25(18-41-21(2)36)19-42-22(3)37)28-11-12-29-33-30(17-32(40)35(28,29)7)34(6)14-13-27(43-23(4)38)15-26(34)16-31(33)44-24(5)39/h20,25-33,40H,8-19H2,1-7H3/t20?,26-,27-,28-,29+,30+,31-,32+,33+,34?,35?/m1/s1
InChIKeySPOZHYGMBMRPGM-NQKUKIEUSA-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)
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-7-Acetoxy-6-(acetoxymethyl)heptan-2-yl)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diyl diacetate (CHEBI:182102) is a bile acid (CHEBI:3098)
IUPAC Name 
[2-(acetyloxymethyl)-6-[(3R,5R,7R,8R,9S,12S,14S,17R)-3,7-diacetyloxy-12-hydroxy-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] acetate