CHEBI:68979 - Biexcisusin E, (rel)-

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ChEBI Name Biexcisusin E, (rel)-
ChEBI ID CHEBI:68979
Definition A natural product found in Isodon excisus.
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C48H66O16
Net Charge 0
Average Mass 899.02800
Monoisotopic Mass 898.43509
InChI InChI=1S/C48H66O16/c1-21(49)60-30-13-25-17-47(20-29(55)37-43(7,8)35(63-24(4)52)16-33(57)45(37,10)39(30)47)41(59)64-48(12-11-27(25)53)26-14-31(61-22(2)50)38-44(9)32(56)15-34(62-23(3)51)42(5,6)36(44)28(54)19-46(38,18-26)40(48)58/h25-26,28,30-39,54,56-57H,11-20H2,1-10H3/t25-,26-,28-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1
InChIKey QXMAJVQEKGGOPK-KKYZHVJBSA-N
SMILES [H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](CC(=O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O
Metabolite of Species Details
Isodon excisus (NCBI:txid705303) Found in aerial part (BTO:0001658). Methanolic extract of air-dried and powdered aerial parts 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 Biexcisusin E, (rel)- (CHEBI:68979) has role metabolite (CHEBI:25212)
Biexcisusin E, (rel)- (CHEBI:68979) is a triterpenoid (CHEBI:36615)
Citation Waiting for Citations Type Source
22066578 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:prostanoid(CHEBI:26347); ISA:terpene lactone(CHEBI:37668); ISA:cyclohexanones(CHEBI:23482); ISA:ketone(CHEBI:17087); ISA:carboxylic ester(CHEBI:33308); ISA:dicarboxylic acid(CHEBI:35692); ISA:lactone(CHEBI:25000); ISA:polyol(CHEBI:26191); ISA:organic hydroxy compound(CHEBI:33822); ISA:secondary alcohol(CHEBI:35681); ISA:organonitrogen compound(CHEBI:35352); ISA:ether(CHEBI:25698);