CHEBI:65486 - betulin di(3-carboxybutanoate)

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ChEBI Name betulin di(3-carboxybutanoate)
ChEBI ID CHEBI:65486
Definition A pentacyclic triterpenoid that is betulin acylated at positions O-3 and O-28 by 3-carboxybutanoyl groups. It is isolated from Syzygium claviflorum.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C40H62O8
Net Charge 0
Average Mass 670.91550
Monoisotopic Mass 670.44447
InChI InChI=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
InChIKey WFCWZNNEFSCJLR-KPSWSAGWSA-N
SMILES [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)CC(C)C(O)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])COC(=O)CC(C)C(O)=O
Metabolite of Species Details
Syzygium claviflorum (NCBI:txid219860) Found in leaf (BTO:0000713). See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 diester ChEBI
Last Modified
22 February 2013