CHEBI:67859 - pescaprein XXIX

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ChEBI Name pescaprein XXIX
ChEBI ID CHEBI:67859
Definition A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C66H104O25
Net Charge 0
Average Mass 1297.51700
Monoisotopic Mass 1296.68667
InChI InChI=1S/C66H104O25/c1-10-13-21-29-42-30-25-18-16-15-17-19-26-32-43(67)85-58-51(75)53(38(7)81-65(58)90-57-49(73)47(71)37(6)79-64(57)83-42)88-66-60(86-44(68)31-22-14-11-2)59(91-62-50(74)48(72)46(70)36(5)78-62)55(40(9)82-66)89-63-52(76)56(54(39(8)80-63)87-61(77)35(4)12-3)84-45(69)34-33-41-27-23-20-24-28-41/h20,23-24,27-28,33-40,42,46-60,62-66,70-76H,10-19,21-22,25-26,29-32H2,1-9H3/b34-33+/t35-,36-,37+,38-,39-,40-,42-,46-,47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,62-,63-,64-,65-,66-/m0/s1
InChIKey JHRFBVHYLIIXNN-HFMLOWEISA-N
SMILES CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c5ccccc5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)CCCCC)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1
Metabolite of Species Details
Ipomoea pes-caprae (NCBI:txid89656) Found in aerial part (BTO:0001658). The air-dried aerial parts were powdered and refluxed with 95% EtOH 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 pescaprein XXIX (CHEBI:67859) has functional parent (S)-2-methylbutyric acid (CHEBI:38655)
pescaprein XXIX (CHEBI:67859) has functional parent trans-cinnamic acid (CHEBI:35697)
pescaprein XXIX (CHEBI:67859) has functional parent hexanoic acid (CHEBI:30776)
pescaprein XXIX (CHEBI:67859) has functional parent jalapinolic acid (CHEBI:75785)
pescaprein XXIX (CHEBI:67859) has role metabolite (CHEBI:25212)
pescaprein XXIX (CHEBI:67859) is a cinnamate ester (CHEBI:36087)
pescaprein XXIX (CHEBI:67859) is a hexanoate ester (CHEBI:87656)
pescaprein XXIX (CHEBI:67859) is a macrocyclic lactone (CHEBI:63944)
pescaprein XXIX (CHEBI:67859) is a pentasaccharide derivative (CHEBI:63566)
pescaprein XXIX (CHEBI:67859) is a resin glycoside (CHEBI:75756)
Registry Number Type Source
21523279 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21338052 PubMed citation Europe PMC
Last Modified
04 September 2015