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CHEBI:67579 - purginoside I

ChEBI IDCHEBI:67579
ChEBI Namepurginoside I
Stars
DefinitionA natural product found in Ipomoea purga.
Last Modified22 September 2014
DownloadsMolfile
FormulaC70H112O26
Net Charge0
Average Mass1369.640
Monoisotopic Mass1368.74418
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](O)[C@H]3OC(=O)/C=C/c3ccccc3)[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_2*OCC=^EC(CCCCCC$6)/3=O_4*OCC^SCC/4C/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/C70H112O26/c1-9-12-14-15-17-21-29-35-48(73)91-64-63(96-66-54(79)52(77)51(76)46(38-71)88-66)59(94-68-61(90-49(74)37-36-44-30-25-23-26-31-44)55(80)57(41(6)84-68)92-65(82)39(4)11-3)43(8)86-70(64)93-58-42(7)85-69-62(56(58)81)89-47(72)34-28-22-19-16-18-20-27-33-45(32-24-13-10-2)87-67-60(95-69)53(78)50(75)40(5)83-67/h23,25-26,30-31,36-37,39-43,45-46,50-64,66-71,75-81H,9-22,24,27-29,32-35,38H2,1-8H3/b37-36+/t39-,40+,41-,42-,43-,45-,46+,50-,51+,52-,53-,54+,55+,56+,57-,58-,59-,60+,61+,62+,63+,64+,66-,67-,68-,69-,70-/m0/s1
InChIKeyMFVVQPJPHUAJBA-KXXSYOAGSA-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 I (CHEBI:67579) has role metabolite (CHEBI:25212)
purginoside I (CHEBI:67579) is a oligosaccharide (CHEBI:50699)
Citations