CHEBI:169744 - punaglandin 3

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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 3
ChEBI ID CHEBI:169744
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H33ClO8
Net Charge 0
Average Mass 496.980
Monoisotopic Mass 496.18640
InChI InChI=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
InChIKey DWJPUNIYVACWRP-FNUSQCTKSA-N
SMILES ClC1=C[C@@](O)(/C(=C\[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)/C1=O)C/C=C\C/C=C\CC
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 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
Manual Xrefs Databases
4446367 ChemSpider
LMFA03120031 LIPID MAPS
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