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CHEBI:169031 - 12R-acetoxy-punaglandin 3

ChEBI IDCHEBI:169031
ChEBI Name12R-acetoxy-punaglandin 3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H35ClO9
Net Charge0
Average Mass539.021
Monoisotopic Mass538.19696
SMILESCC/C=C\C/C=C\C[C@@]1(OC(C)=O)C=C(Cl)C(=O)/C1=C/[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C27H35ClO9/c1-6-7-8-9-10-11-15-27(37-20(4)31)17-22(28)26(33)21(27)16-24(36-19(3)30)23(35-18(2)29)13-12-14-25(32)34-5/h7-8,10-11,16-17,23-24H,6,9,12-15H2,1-5H3/b8-7-,11-10-,21-16-/t23-,24-,27+/m0/s1
InChIKeyOPEISPBBJXUHDT-WHRWPGLXSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
12R-acetoxy-punaglandin 3 (CHEBI:169031) is a clavulone (CHEBI:36092)
IUPAC Name 
methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(2R)-2-acetyloxy-4-chloro-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
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