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CHEBI:65817 - dysoxyhainanin A

Default Structure
ChEBI IDCHEBI:65817
ChEBI Namedysoxyhainanin A
Stars
DefinitionA pentacyclic triterpenoid with a rearranged oleanane skeleton isolated from the whole plants of Dysoxylum hainanense. It exhibits antibacterial activity against Gram-positive bacteria.
Last Modified16 January 2013
DownloadsMolfile
FormulaC31H45NO4
Net Charge0
Average Mass495.704
Monoisotopic Mass495.33486
SMILES[H][C@]12CC=C3[C@]4([H])C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)C(=O)/C(=C\NC=O)[C@]21C
InChIInChI=1S/C31H45NO4/c1-26(2)22-10-11-30(6)23(31(22,7)21(24(26)34)17-32-18-33)9-8-19-20-16-28(4,25(35)36)13-12-27(20,3)14-15-29(19,30)5/h8,17-18,20,22-23H,9-16H2,1-7H3,(H,32,33)(H,35,36)/b21-17+/t20-,22-,23-,27+,28+,29+,30+,31-/m0/s1
InChIKeyZZTXYUVDEDOUDW-XYNNUCQCSA-N
Species of MetaboliteComponentSourceComments
Dysoxylum hainanense (IPNI:578154-1) whole plant (BTO:0001461) PubMed (18771268)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
antibacterial agent  A substance (or active part thereof) that kills or slows the growth of bacteria.
ChEBI Ontology
Outgoing Relation(s)
dysoxyhainanin A (CHEBI:65817) has role antibacterial agent (CHEBI:33282)
dysoxyhainanin A (CHEBI:65817) has role metabolite (CHEBI:25212)
dysoxyhainanin A (CHEBI:65817) is a formamides (CHEBI:24079)
dysoxyhainanin A (CHEBI:65817) is a oxo monocarboxylic acid (CHEBI:35871)
dysoxyhainanin A (CHEBI:65817) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
(1Z,3aR,5aR,5bS,7aS,10R,11aR,13aS,13bR)-1-[(formylamino)methylidene]-3,3,5a,5b,7a,10,13b-heptamethyl-2-oxo-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-10-carboxylic acid
Registry NumbersSources
Reaxys:19175393Reaxys
Citations