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CHEBI:65486 - betulin di(3-carboxybutanoate)

ChEBI IDCHEBI:65486
ChEBI Namebetulin di(3-carboxybutanoate)
Stars
DefinitionA pentacyclic triterpenoid that is betulin acylated at positions O-3 and O-28 by 3-carboxybutanoyl groups. It is isolated from Syzygium claviflorum.
Last Modified22 February 2013
DownloadsMolfile
FormulaC40H62O8
Net Charge0
Average Mass670.928
Monoisotopic Mass670.44447
SMILES[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4(COC(=O)CC(C)C(=O)O)CC[C@@H](C(=C)C)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](OC(=O)CC(C)C(=O)O)CC[C@]21C
InChIInChI=1S/C40H62O8/c1-23(2)26-12-17-40(22-47-31(41)20-24(3)34(43)44)19-18-38(8)27(33(26)40)10-11-29-37(7)15-14-30(48-32(42)21-25(4)35(45)46)36(5,6)28(37)13-16-39(29,38)9/h24-30,33H,1,10-22H2,2-9H3,(H,43,44)(H,45,46)/t24?,25?,26-,27+,28-,29+,30-,33+,37-,38+,39+,40+/m0/s1
InChIKeyWFCWZNNEFSCJLR-KPSWSAGWSA-N
Species of MetaboliteComponentSourceComments
Syzygium claviflorum (ncbitaxon:219860) leaf (BTO:0000713) PubMed (8176401)
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.
ChEBI Ontology
Outgoing Relation(s)
betulin di(3-carboxybutanoate) (CHEBI:65486) has functional parent betulin (CHEBI:3086)
betulin di(3-carboxybutanoate) (CHEBI:65486) has role metabolite (CHEBI:25212)
betulin di(3-carboxybutanoate) (CHEBI:65486) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
4,4'-[(3β)-lup-20(29)-ene-3,28-diylbis(oxy)]bis(2-methyl-4-oxobutanoic acid)
Synonym  Source
betulin diesterChEBI