CHEBI:169911 - 10S,11R-epoxy-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 10S,11R-epoxy-punaglandin 3
ChEBI ID CHEBI:169911
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H33ClO9
Net Charge 0
Average Mass 512.980
Monoisotopic Mass 512.18131
InChI InChI=1S/C25H33ClO9/c1-5-6-7-8-9-10-14-24(31)18(22(30)25(26)23(24)35-25)15-20(34-17(3)28)19(33-16(2)27)12-11-13-21(29)32-4/h6-7,9-10,15,19-20,23,31H,5,8,11-14H2,1-4H3/b7-6-,10-9-,18-15-/t19-,20-,23+,24-,25-/m0/s1
InChIKey ZXSDFJZDMJBPKR-OHUDOUDKSA-N
SMILES Cl[C@@]12O[C@@H]1[C@@](O)(/C(/C2=O)=C\[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=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 10S,11R-epoxy-punaglandin 3 (CHEBI:169911) is a clavulone (CHEBI:36092)
IUPAC Name
methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(1S,4S,5R)-1-chloro-4-hydroxy-4-[(2Z,5Z)-octa-2,5-dienyl]-2-oxo-6-oxabicyclo[3.1.0]hexan-3-ylidene]heptanoate
Manual Xrefs Databases
4446375 ChemSpider
LMFA03120039 LIPID MAPS
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