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CHEBI:67857 - pescaprein XXVII

ChEBI IDCHEBI:67857
ChEBI Namepescaprein XXVII
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 Modified1 October 2013
DownloadsMolfile
FormulaC65H102O25
Net Charge0
Average Mass1283.506
Monoisotopic Mass1282.67102
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]3[C@H]4O)O[C@H](C)[C@H](O)[C@@H]5O)[C@@H]2OC(=O)[C@@H](C)CC)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C65H102O25/c1-11-14-21-28-41-29-24-18-16-15-17-19-25-30-42(66)83-55-50(74)63(89-56-47(71)45(69)36(7)78-64(56)82-41)80-38(9)52(55)88-65-58(86-60(76)34(5)13-3)57(90-61-48(72)46(70)44(68)35(6)77-61)53(39(10)81-65)87-62-49(73)54(51(37(8)79-62)85-59(75)33(4)12-2)84-43(67)32-31-40-26-22-20-23-27-40/h20,22-23,26-27,31-39,41,44-58,61-65,68-74H,11-19,21,24-25,28-30H2,1-10H3/b32-31+/t33-,34-,35-,36+,37-,38-,39-,41-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54-,55-,56+,57+,58+,61-,62-,63-,64-,65-/m0/s1
InChIKeyPDASUJRDCXKFJL-ZERALPNHSA-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 XXVII (CHEBI:67857) has functional parent (S)-2-methylbutyric acid (CHEBI:38655)
pescaprein XXVII (CHEBI:67857) has functional parent trans-cinnamic acid (CHEBI:35697)
pescaprein XXVII (CHEBI:67857) has functional parent jalapinolic acid (CHEBI:75785)
pescaprein XXVII (CHEBI:67857) has role metabolite (CHEBI:25212)
pescaprein XXVII (CHEBI:67857) is a cinnamate ester (CHEBI:36087)
pescaprein XXVII (CHEBI:67857) is a macrocyclic lactone (CHEBI:63944)
pescaprein XXVII (CHEBI:67857) is a pentasaccharide derivative (CHEBI:63566)
pescaprein XXVII (CHEBI:67857) is a resin glycoside (CHEBI:75756)
Registry NumbersSources
Reaxys:21523278Reaxys
Citations