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CHEBI:67580 - purginoside II

ChEBI IDCHEBI:67580
ChEBI Namepurginoside II
Stars
DefinitionA natural product found in Ipomoea purga.
Last Modified4 September 2015
DownloadsMolfile
FormulaC71H114O26
Net Charge0
Average Mass1383.667
Monoisotopic Mass1382.75983
SMILES[H][C@@]1(O[C@@H]2[C@@H](O[C@]3([H])O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)/C=C/c4ccccc4)[C@H]3O)[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@]4([H])O[C@H]3C)[C@@H]2OC(=O)CCCCCCCCC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
WURCSWURCS=2.0/5,5,5/[a2112m-1b_1-5][a2211m-1a_1-5][a2211m-1a_1-5_2*OCCCCCCCCCC/3=O][a2122h-1b_1-5][a2211m-1a_1-5_3*OCC=^EC(CCCCCC$6)/3=O_4*OCCCCCC/3=O]/1-2-3-4-5/a1n2-b2n1*1OCCCCCCCCCCC^SO*2/13CCCCC/3=O_a2-b1_b4-c1_c3-d1_c4-e1
InChIInChI=1S/C71H114O26/c1-8-11-14-15-17-21-30-37-50(75)93-66-65(97-67-56(81)54(79)53(78)47(40-72)89-67)61(95-68-58(83)62(91-51(76)39-38-45-31-26-23-27-32-45)60(43(6)85-68)90-48(73)35-25-13-10-3)44(7)87-71(66)94-59-42(5)86-70-64(57(59)82)92-49(74)36-29-22-19-16-18-20-28-34-46(33-24-12-9-2)88-69-63(96-70)55(80)52(77)41(4)84-69/h23,26-27,31-32,38-39,41-44,46-47,52-72,77-83H,8-22,24-25,28-30,33-37,40H2,1-7H3/b39-38+/t41-,42+,43+,44+,46+,47-,52+,53-,54+,55+,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+,71+/m1/s1
InChIKeyMGJQNRHGDBVBKJ-KJRQEDIZSA-N
Species of MetaboliteComponentSourceComments
Ipomoea purga (ncbitaxon:264534) aerial part (BTO:0001658) PubMed (21446661) CHCl3 extract of powdered aerial parts
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)
purginoside II (CHEBI:67580) has role metabolite (CHEBI:25212)
purginoside II (CHEBI:67580) is a hexanoate ester (CHEBI:87656)
purginoside II (CHEBI:67580) is a oligosaccharide (CHEBI:50699)
Citations