CHEBI:186276 - punaglandin 2

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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 2
ChEBI ID CHEBI:186276
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H39ClO10
Net Charge 0
Average Mass 559.050
Monoisotopic Mass 558.22318
InChI InChI=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
InChIKey JJPYFSVYYQRFTK-BWCUSQEASA-N
SMILES ClC=1C(=O)[C@@]([C@@](O)(C/C=C\CCCCC)C1)([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
4446365 ChemSpider
LMFA03120029 LIPID MAPS
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