LIPID MAPS

Structure Database (LMSD)

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Common Name

Tetranor-PGAM

Systematic Name

8-[(1S,5R)-5-(2-carboxyethyl)-4-oxocyclopent-2-en-1-yl]-6-oxooctanoic acid

Synonyms

tetranor-Prostaglandin A Metabolite
Tetranor-PGA-M

LM ID

LMFA03010243

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

Homo sapiens (#9606)

Mammalia (#40674)

Liquid chromatography-tandem mass spectrometric quantification of the dehydration product of tetranor PGE-M, the major urinary metabolite of prostaglandin E(2) in human urine.,
J Chromatogr B Analyt Technol Biomed Life Sci, 2008

Pubmed ID: 18632314

String Representations

InChiKey (Click to copy)

HYPIFMOQVFWSBF-WCQYABFASA-N

InChi (Click to copy)

InChI=1S/C16H22O6/c17-12(3-1-2-4-15(19)20)7-5-11-6-9-14(18)13(11)8-10-16(21)22/h6,9,11,13H,1-5,7-8,10H2,(H,19,20)(H,21,22)/t11-,13+/m0/s1

SMILES (Click to copy)

C1C(=O)[C@H](CCC(=O)O)[C@@H](CCC(=O)CCCCC(=O)O)C=1

Other Databases

CHEBI ID

190816

PubChem CID

58560006

Cayman ID

13369

Calculated Physicochemical Properties

Heavy Atoms 22

Rings 1

Aromatic Rings 0

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

19th Nov 2024

Updated at