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CHEBI:65972 - sodium globostellatate D

Default Structure
ChEBI IDCHEBI:65972
ChEBI Namesodium globostellatate D
Stars
DefinitionAn organic sodium salt that is the monosodium salt of globostellatic acid D. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells.
Last Modified8 February 2013
DownloadsMolfile
FormulaC31H45O6.Na
Net Charge0
Average Mass536.685
Monoisotopic Mass536.31138
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-].[Na+]
InChIInChI=1S/C31H46O6.Na/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);/q;+1/p-1/b11-9+,13-12+,19-10+,26-20+;/t22-,23+,24-,25?,29+,30+,31-;/m1./s1
InChIKeyCERBHPPRQFHGMC-PULODHPASA-M
Species of MetaboliteComponentSourceComments
Stelletta globostellata (WORMS:194014) - PubMed (8778241)
Roles Classification
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)
sodium globostellatate D (CHEBI:65972) has part globostellatate D(1−) (CHEBI:72309)
sodium globostellatate D (CHEBI:65972) has role antineoplastic agent (CHEBI:35610)
sodium globostellatate D (CHEBI:65972) has role metabolite (CHEBI:25212)
sodium globostellatate D (CHEBI:65972) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium (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-carboxylate
Manual XrefsDatabases
10476144ChemSpider
Citations