EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:91994 - (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-(3-carboxy-1-oxopropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

ChEBI IDCHEBI:91994
ChEBI Name(2S,4aS,6aS,6bR,10S,12aS,14bR)-10-(3-carboxy-1-oxopropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
Stars
Last Modified9 November 2017
DownloadsMolfile
FormulaC34H50O7
Net Charge0
Average Mass570.767
Monoisotopic Mass570.35565
SMILESCC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CCC(=O)O
InChIInChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23?,24-,27?,30+,31-,32-,33+,34+/m0/s1
InChIKeyOBZHEBDUNPOCJG-YQNKGXRGSA-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)
(2S,4aS,6aS,6bR,10S,12aS,14bR)-10-(3-carboxy-1-oxopropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CHEBI:91994) is a hemisuccinate (CHEBI:138979)
(2S,4aS,6aS,6bR,10S,12aS,14bR)-10-(3-carboxy-1-oxopropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CHEBI:91994) is a triterpenoid (CHEBI:36615)
Manual XrefsDatabases
LSM-1963LINCS