Structure Database (LMSD)

Common Name
6-F1t-PhytoP-GLA
Systematic Name
8-((1S,2S,3R,5R)-3,5-dihydroxy-2-(pentan-1-yl)cyclopentyl)-6S-hydroxy-7E-octenoic acid
Synonyms
LM ID
LMFA02030079
Formula
C18H32O5
Exact Mass
Calculate m/z
328.224975
Sum Composition
FA 18:2;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Phytoprostanes [FA0203]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Straightforward Syntheses of Phytoprostanes and Dihomophytoprostanes-Non-enzymatic Metabolites of γ-Linolenic, Dihomo-γ-linolenic and Stearidonic Acids,
Eur JOC, 2022

String Representations

InChiKey (Click to copy)
ZUCQQDWMKLKHRF-KYFQLVDCSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-3-4-8-14-15(17(21)12-16(14)20)11-10-13(19)7-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1
SMILES (Click to copy)
C(/[C@@H](O)CCCCC(=O)O)=C\[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CCCCC

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 346.27
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.35
Molar Refractivity 90.54

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Created at
20th Nov 2024
Updated at
20th Nov 2024