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CHEBI:72301 - globostellatic acid A

ChEBI IDCHEBI:72301
ChEBI Nameglobostellatic acid A
Stars
DefinitionA tricyclic triterpenoid of the isomalabaricane group.
Last Modified8 February 2013
Submitternamrata
DownloadsMolfile
FormulaC32H44O7
Net Charge0
Average Mass540.697
Monoisotopic Mass540.30870
SMILES[H][C@@]12CC(=O)/C(=C(/C)C(=O)/C=C/C(C)=C/C=C/C(C)(C)O)[C@@]1(C)CC[C@]1([H])[C@]2(C)CC[C@@H](OC(C)=O)[C@]1(C)C(=O)O
InChIInChI=1S/C32H44O7/c1-19(10-9-15-29(4,5)38)11-12-22(34)20(2)27-23(35)18-25-30(6)17-14-26(39-21(3)33)32(8,28(36)37)24(30)13-16-31(25,27)7/h9-12,15,24-26,38H,13-14,16-18H2,1-8H3,(H,36,37)/b12-11+,15-9+,19-10+,27-20+/t24-,25+,26-,30+,31+,32-/m1/s1
InChIKeyFCEBMUDWBVZUAU-JZOYBAOCSA-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.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
globostellatic acid A (CHEBI:72301) has role antineoplastic agent (CHEBI:35610)
globostellatic acid A (CHEBI:72301) has role metabolite (CHEBI:25212)
globostellatic acid A (CHEBI:72301) is a acetate ester (CHEBI:47622)
globostellatic acid A (CHEBI:72301) is a dioxo monocarboxylic acid (CHEBI:35951)
globostellatic acid A (CHEBI:72301) is a enone (CHEBI:51689)
globostellatic acid A (CHEBI:72301) is a tricyclic triterpenoid (CHEBI:52340)
globostellatic acid A (CHEBI:72301) is conjugate acid of globostellatate A(1−) (CHEBI:72300)
Incoming Relation(s)
globostellatate A(1−) (CHEBI:72300) is conjugate base of globostellatic acid A (CHEBI:72301)
IUPAC Name 
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
Registry NumbersSources
Reaxys:8529059Reaxys