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CHEBI:169744 - punaglandin 3

ChEBI IDCHEBI:169744
ChEBI Namepunaglandin 3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H33ClO8
Net Charge0
Average Mass496.984
Monoisotopic Mass496.18640
SMILESCC/C=C\C/C=C\C[C@@]1(O)C=C(Cl)C(=O)/C1=C/[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H33ClO8/c1-5-6-7-8-9-10-14-25(31)16-20(26)24(30)19(25)15-22(34-18(3)28)21(33-17(2)27)12-11-13-23(29)32-4/h6-7,9-10,15-16,21-22,31H,5,8,11-14H2,1-4H3/b7-6-,10-9-,19-15-/t21-,22-,25+/m0/s1
InChIKeyDWJPUNIYVACWRP-FNUSQCTKSA-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)
punaglandin 3 (CHEBI:169744) is a clavulone (CHEBI:36092)
IUPAC Name 
methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(2R)-4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
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