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CHEBI:186276 - punaglandin 2

ChEBI IDCHEBI:186276
ChEBI Namepunaglandin 2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H39ClO10
Net Charge0
Average Mass559.052
Monoisotopic Mass558.22318
SMILES[H][C@]1([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O)C(=O)C(Cl)=C[C@]1(O)C/C=C\CCCCC
InChIInChI=1S/C27H39ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h10-11,16,21,23,25-26,34H,6-9,12-15H2,1-5H3/b11-10-/t21-,23+,25+,26+,27+/m0/s1
InChIKeyJJPYFSVYYQRFTK-BWCUSQEASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
punaglandin 2 (CHEBI:186276) is a clavulone (CHEBI:36092)
IUPAC Name 
methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
Manual XrefsDatabases
LMFA03120029LIPID MAPS
4446365ChemSpider