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Structure Database (LMSD)

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Common Name

tetranor-PGJM

Systematic Name

11,15-dioxo-2,3,4,5-tetranor-9-prosten-1,20-dioic acid

Synonyms

8-[(1R,2S)-2-(2-carboxyethyl)-5-oxocyclopent-3-en-1-yl]-6-oxooctanoic acid
tetranor-PGJ Metabolite

LM ID

LMFA03010247

Formula

C₁₆H₂₂O₆

Exact Mass

Calculate m/z

310.14164

Sum Composition

FA 16:5;O4

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unidentified (#32644)

Theoretical Metabolite of PGD2

String Representations

InChiKey (Click to copy)

KPFBKANRLYZJQP-DGCLKSJQSA-N

InChi (Click to copy)

InChI=1S/C16H22O6/c17-12(3-1-2-4-15(19)20)7-8-13-11(5-9-14(13)18)6-10-16(21)22/h5,9,11,13H,1-4,6-8,10H2,(H,19,20)(H,21,22)/t11-,13-/m1/s1

SMILES (Click to copy)

[C@H]1(CCC(=O)CCCCC(=O)O)C(=O)C=C[C@@H]1CCC(=O)O

Other Databases

CHEBI ID

183603

PubChem CID

58060656

Cayman ID

13363

Calculated Physicochemical Properties

Heavy Atoms 22

Rings 1

Aromatic Rings

Rotatable Bonds 11

Van der Waals Molecular Volume 312.54

Topological Polar Surface Area 108.74

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 6

logP 2.22

Molar Refractivity 78.34

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Created at

22nd Nov 2024

Updated at