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CHEBI:140466 - hederagenin(1−)

ChEBI IDCHEBI:140466
ChEBI Namehederagenin(1−)
Stars
ASCII Namehederagenin(1-)
DefinitionA monocarboxylic acid anion that is the conjugate base of hederagenin, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified12 April 2018
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC30H47O4
Net Charge-1
Average Mass471.702
Monoisotopic Mass471.34798
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
InChIKeyPGOYMURMZNDHNS-MYPRUECHSA-M
ChEBI Ontology
Outgoing Relation(s)
hederagenin(1−) (CHEBI:140466) is a monocarboxylic acid anion (CHEBI:35757)
hederagenin(1−) (CHEBI:140466) is conjugate base of hederagenin (CHEBI:69579)
Incoming Relation(s)
hederagenin (CHEBI:69579) is conjugate acid of hederagenin(1−) (CHEBI:140466)
IUPAC Name 
3β,23-dihydroxyolean-12-en-28-oate
Synonym  Source
(3β)-3,23-dihydroxyolean-12-en-28-oateIUPAC
UniProt Name  Source
hederageninUniProt
Manual XrefsDatabases
CPD-9481MetaCyc