CHEBI:230382 - DG(16:0/PGJ2/0:0)

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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 DG(16:0/PGJ2/0:0)
ChEBI ID CHEBI:230382
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H66O7
Net Charge 0
Average Mass 646.950
Monoisotopic Mass 646.48085
InChI InChI=1S/C39H66O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(43)45-32-35(31-40)46-39(44)26-22-18-17-20-23-33-27-30-37(42)36(33)29-28-34(41)24-19-6-4-2/h17,20,27-30,33-36,40-41H,3-16,18-19,21-26,31-32H2,1-2H3/b20-17-,29-28+/t33-,34-,35-,36+/m0/s1
InChIKey MDXPRRYIIVUAMT-LBXLQPMRSA-N
SMILES O=C1[C@@H]([C@@H](C/C=C\CCCC(O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO)=O)C=C1)/C=C/[C@@H](O)CCCCC
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing DG(16:0/PGJ2/0:0) (CHEBI:230382) is a prostanoid (CHEBI:26347)
IUPAC Name
[(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] hexadecanoate
Manual Xrefs Databases
117214666 ChemSpider
HMDB0295463 HMDB
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