CHEBI:68975 - Biexcisusin A, (rel)-

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ChEBI Name Biexcisusin A, (rel)-
ChEBI ID CHEBI:68975
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 C48H70O16
Net Charge 0
Average Mass 903.05980
Monoisotopic Mass 902.46639
InChI InChI=1S/C48H70O16/c1-21(49)61-30-14-26-18-46(20-28(54)35-41(5,6)32(62-22(2)50)15-31(56)43(35,9)38(30)46)40(58)48(26,60)12-11-47(59)25-13-27(53)37-44(10)34(64-24(4)52)16-33(63-23(3)51)42(7,8)36(44)29(55)19-45(37,17-25)39(47)57/h25-38,53-56,59-60H,11-20H2,1-10H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,43+,44+,45-,46-,47-,48-/m0/s1
InChIKey XZEKVUGXYUJKNA-VMAKWLQMSA-N
SMILES [H][C@]12C[C@H](O)[C@@]3([H])[C@]4(C)[C@H](C[C@H](OC(C)=O)C(C)(C)[C@@]4([H])[C@@H](O)C[C@]3(C1)C(=O)[C@]2(O)CC[C@@]1(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)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 A, (rel)- (CHEBI:68975) has role metabolite (CHEBI:25212)
Biexcisusin A, (rel)- (CHEBI:68975) 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:Acyloin(CHEBI:2468); ISA:tertiary alcohol(CHEBI:26878); ISA:polyol(CHEBI:26191); ISA:carboxylic ester(CHEBI:33308); ISA:secondary alcohol(CHEBI:35681); ISA:organic hydroxy compound(CHEBI:33822); ISA:ketone(CHEBI:17087); ISA:monocarboxylic acid(CHEBI:25384); ISA:organonitrogen compound(CHEBI:35352); ISA:ether(CHEBI:25698);