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CHEBI:72304 - globostellatic acid B

ChEBI IDCHEBI:72304
ChEBI Nameglobostellatic acid B
Stars
DefinitionA tricyclic triterpenoid of the isomalabaricane group.
Last Modified8 February 2013
Submitternamrata
DownloadsMolfile
FormulaC33H48O7
Net Charge0
Average Mass556.740
Monoisotopic Mass556.34000
SMILES[H][C@@]12CC(=O)/C(=C(C)\C=C\C=C(/C)C(/C=C/C(C)(C)O)OC)[C@@]1(C)CC[C@]1([H])[C@]2(C)CC[C@@H](OC(C)=O)[C@]1(C)C(=O)O
InChIInChI=1S/C33H48O7/c1-20(24(39-9)13-16-30(4,5)38)11-10-12-21(2)28-23(35)19-26-31(6)18-15-27(40-22(3)34)33(8,29(36)37)25(31)14-17-32(26,28)7/h10-13,16,24-27,38H,14-15,17-19H2,1-9H3,(H,36,37)/b12-10+,16-13+,20-11+,28-21+/t24?,25-,26+,27-,31+,32+,33-/m1/s1
InChIKeyMBQOCAYHVGZDCH-HGJCQRRPSA-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 B (CHEBI:72304) has role antineoplastic agent (CHEBI:35610)
globostellatic acid B (CHEBI:72304) has role metabolite (CHEBI:25212)
globostellatic acid B (CHEBI:72304) is a acetate ester (CHEBI:47622)
globostellatic acid B (CHEBI:72304) is a enone (CHEBI:51689)
globostellatic acid B (CHEBI:72304) is a ether (CHEBI:25698)
globostellatic acid B (CHEBI:72304) is a oxo monocarboxylic acid (CHEBI:35871)
globostellatic acid B (CHEBI:72304) is a tricyclic triterpenoid (CHEBI:52340)
globostellatic acid B (CHEBI:72304) is conjugate acid of globostellatate B(1−) (CHEBI:72303)
Incoming Relation(s)
globostellatate B(1−) (CHEBI:72303) is conjugate base of globostellatic acid B (CHEBI:72304)
IUPAC Name 
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,8E)-10-hydroxy-7-methoxy-6,10-dimethylundeca-3,5,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid