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CHEBI:67859 - pescaprein XXIX

ChEBI IDCHEBI:67859
ChEBI Namepescaprein XXIX
Stars
DefinitionA 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.
Last Modified4 September 2015
DownloadsMolfile
FormulaC66H104O25
Net Charge0
Average Mass1297.533
Monoisotopic Mass1296.68667
SMILES[H][C@@]1(O[C@@H]2[C@@H](O[C@]3([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/c4ccccc4)[C@H]3O)[C@H](C)O[C@@H](O[C@@]3([H])[C@H](C)O[C@H]4O[C@@]5([H])[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)O[C@H](C)[C@H](O)[C@@H]5O)[C@@H]2OC(=O)CCCCC)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=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
InChIKeyJHRFBVHYLIIXNN-HFMLOWEISA-N
Species of MetaboliteComponentSourceComments
Ipomoea pes-caprae (ncbitaxon:89656) aerial part (BTO:0001658) PubMed (21338052) The air-dried aerial parts were powdered and refluxed with 95% EtOH
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)
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 NumbersSources
Reaxys:21523279Reaxys
Citations