CHEBI:169489 - punaglandin 8

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name punaglandin 8
ChEBI ID CHEBI:169489
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H33ClO6
Net Charge 0
Average Mass 440.960
Monoisotopic Mass 440.19657
InChI InChI=1S/C23H33ClO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10-/t19-,21-,23+/m0/s1
InChIKey LAWSLZINBLIPFW-WAALSUGPSA-N
SMILES ClC1=C[C@@](O)([C@@]([C@@H](OC(=O)C)/C=C\CCCC(OC)=O)(C1=O)[H])C/C=C\CCCCC
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing punaglandin 8 (CHEBI:169489) is a clavulone (CHEBI:36092)
IUPAC Name
methyl (Z,7S)-7-acetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
Manual Xrefs Databases
4446381 ChemSpider
LMFA03120045 LIPID MAPS
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