EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:67581 - purgin I

ChEBI IDCHEBI:67581
ChEBI Namepurgin I
Stars
DefinitionA natural product found in Ipomoea purga.
Last Modified26 August 2015
DownloadsMolfile
FormulaC144H232O52
Net Charge0
Average Mass2795.388
Monoisotopic Mass2793.55097
SMILES[H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]2([H])O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](O)[C@]([H])(O[C@@H]3[C@@H](O[C@]4([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]4OC(=O)/C=C/c4ccccc4)[C@H](C)O[C@@]([H])(O[C@@H]4[C@@H](O)[C@H]5OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@]5([H])O[C@H]4C)[C@@H]3OC(=O)CCCCCCCCCCC)O[C@@H]2CO)O[C@@H](C)[C@H](O[C@]2([H])O[C@@H](C)[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](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)CCCCCCCCCCC)[C@@H](O)[C@H]1O
WURCSWURCS=2.0/6,10,10/[a2112m-1b_1-5][a2211m-1a_1-5][a2211m-1a_1-5_2*OCCCCCCCCCCCC/3=O][a2122h-1b_1-5][a2211m-1a_1-5_3*OCC=^EC(CCCCCC$6)/3=O_4*OCC^SCC/4C/3=O][a2211m-1a_1-5_2*OCC=^EC(CCCCCC$6)/3=O_4*OCC^SCC/4C/3=O]/1-2-3-4-1-2-3-4-5-6/a1n2-b2n1*1OCCCCCCCCCCC^SO*2/13CCCCC/3=O_a2-b1_b4-c1_c3-d1_c4-j1_d4n1-e1n2*1OCCCCCCCCCCC^SO*2/13CCCCC/3=O_e2-f1_f4-g1_g3-h1_g4-i1
InChIInChI=1S/C144H232O52/c1-17-23-27-29-31-33-39-45-61-73-99(149)185-131-129(195-136-111(161)106(156)105(155)95(79-145)179-136)121(191-138-116(166)124(120(88(14)172-138)188-134(168)82(8)22-6)182-101(151)77-75-91-63-53-49-54-64-91)89(15)175-143(131)189-117-85(11)171-135(112(162)109(117)159)193-125-107(157)103(153)83(9)169-139(125)177-93(67-51-25-19-3)69-57-43-37-35-41-47-59-71-97(147)181-123-96(80-146)180-137(113(163)110(123)160)196-130-122(192-141-127(184-102(152)78-76-92-65-55-50-56-66-92)114(164)118(86(12)173-141)187-133(167)81(7)21-5)90(16)176-144(132(130)186-100(150)74-62-46-40-34-32-30-28-24-18-2)190-119-87(13)174-142-128(115(119)165)183-98(148)72-60-48-42-36-38-44-58-70-94(68-52-26-20-4)178-140-126(194-142)108(158)104(154)84(10)170-140/h49-50,53-56,63-66,75-78,81-90,93-96,103-132,135-146,153-166H,17-48,51-52,57-62,67-74,79-80H2,1-16H3/b77-75+,78-76+/t81-,82-,83+,84+,85-,86-,87-,88-,89-,90-,93-,94-,95+,96+,103-,104-,105+,106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116+,117-,118-,119-,120-,121-,122-,123+,124-,125+,126+,127+,128+,129+,130+,131+,132+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m0/s1
InChIKeyFQYZTZXSIFWAPT-NMRWSHIASA-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)
purgin I (CHEBI:67581) has role metabolite (CHEBI:25212)
purgin I (CHEBI:67581) is a dodecanoate ester (CHEBI:87659)
purgin I (CHEBI:67581) is a oligosaccharide (CHEBI:50699)
Citations