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CHEBI:72310 - globostellatic acid D

ChEBI IDCHEBI:72310
ChEBI Nameglobostellatic acid D
Stars
DefinitionA tricyclic triterpenoid of the isomalabaricane group.
Last Modified8 February 2013
Submitternamrata
DownloadsMolfile
FormulaC31H46O6
Net Charge0
Average Mass514.703
Monoisotopic Mass514.32944
SMILES[H][C@@]12CC(=O)/C(=C(C)\C=C\C=C(C)\C=C\C(OC)C(C)(C)O)[C@@]1(C)CC[C@]1([H])[C@]2(C)CC[C@@H](O)[C@]1(C)C(=O)O
InChIInChI=1S/C31H46O6/c1-19(12-13-25(37-8)28(3,4)36)10-9-11-20(2)26-21(32)18-23-29(5)17-15-24(33)31(7,27(34)35)22(29)14-16-30(23,26)6/h9-13,22-25,33,36H,14-18H2,1-8H3,(H,34,35)/b11-9+,13-12+,19-10+,26-20+/t22-,23+,24-,25?,29+,30+,31-/m1/s1
InChIKeySZHMATBACCQYNZ-LMRICTRBSA-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 D (CHEBI:72310) has role antineoplastic agent (CHEBI:35610)
globostellatic acid D (CHEBI:72310) has role metabolite (CHEBI:25212)
globostellatic acid D (CHEBI:72310) is a diol (CHEBI:23824)
globostellatic acid D (CHEBI:72310) is a enone (CHEBI:51689)
globostellatic acid D (CHEBI:72310) is a ether (CHEBI:25698)
globostellatic acid D (CHEBI:72310) is a oxo monocarboxylic acid (CHEBI:35871)
globostellatic acid D (CHEBI:72310) is a tricyclic triterpenoid (CHEBI:52340)
globostellatic acid D (CHEBI:72310) is conjugate acid of globostellatate D(1−) (CHEBI:72309)
Incoming Relation(s)
globostellatate D(1−) (CHEBI:72309) is conjugate base of globostellatic acid D (CHEBI:72310)
IUPAC Name 
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
Registry NumbersSources
Reaxys:15812092Reaxys