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CHEBI:169859 - punaglandin 4

ChEBI IDCHEBI:169859
ChEBI Namepunaglandin 4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H35ClO8
Net Charge0
Average Mass499.000
Monoisotopic Mass498.20205
SMILESCCCCC/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/C25H35ClO8/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/h9-10,15-16,21-22,31H,5-8,11-14H2,1-4H3/b10-9-,19-15-/t21-,22-,25+/m0/s1
InChIKeyHMDYASDJIREJJW-ORSYJHFOSA-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 4 (CHEBI:169859) is a clavulone (CHEBI:36092)
IUPAC Name 
methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(2R)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
Manual XrefsDatabases
4446369ChemSpider
LMFA03120033LIPID MAPS