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CHEBI:169911 - 10S,11R-epoxy-punaglandin 3

Default Structure
ChEBI IDCHEBI:169911
ChEBI Name10S,11R-epoxy-punaglandin 3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H33ClO9
Net Charge0
Average Mass512.983
Monoisotopic Mass512.18131
SMILESCC/C=C\C/C=C\C[C@]1(O)/C(=C\[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O)C(=O)[C@]2(Cl)O[C@@H]21
InChIInChI=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
InChIKeyZXSDFJZDMJBPKR-OHUDOUDKSA-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)
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
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