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CHEBI:70803 - acacic acid

Default Structure
ChEBI IDCHEBI:70803
ChEBI Nameacacic acid
Stars
DefinitionA pentacyclic triterpenoid that is olean-12-ene substituted by carboxy group at position 28 and hydroxy groups at positions 3, 16 and 21 (the 3β,16α,21β stereoisomer).
Last Modified4 January 2013
Submitternamrata
DownloadsMolfile
FormulaC30H48O5
Net Charge0
Average Mass488.709
Monoisotopic Mass488.35017
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)[C@@H](O)C[C@]4(C(=O)O)[C@H](O)C[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-23(33)30(18,24(34)35)16-22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29+,30+/m0/s1
InChIKeyCFKXWTNHIJAFNL-OOURDANISA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
acacic acid (CHEBI:70803) has parent hydride oleanane (CHEBI:36481)
acacic acid (CHEBI:70803) has role metabolite (CHEBI:25212)
acacic acid (CHEBI:70803) is a hydroxy monocarboxylic acid (CHEBI:35868)
acacic acid (CHEBI:70803) is a pentacyclic triterpenoid (CHEBI:25872)
Incoming Relation(s)
albizoside A (CHEBI:65379) has functional parent acacic acid (CHEBI:70803)
albizoside B (CHEBI:65380) has functional parent acacic acid (CHEBI:70803)
albizoside C (CHEBI:65381) has functional parent acacic acid (CHEBI:70803)
IUPAC Name 
(3β,16α,21β)-3,16,21-trihydroxyolean-12-en-28-oic acid
Registry NumbersSources
Reaxys:2229601Reaxys
CAS:1962-14-7ChemIDplus
Citations