Structure Database (LMSD)

Common Name
6-F2t-PhytoP-SDA
Systematic Name
8-((1S,2S,3R,5R)-3,5-dihydroxy-2-(pent-2Z-en-1-yl)cyclopentyl)-6S-hydroxy-7E-octenoic acid
Synonyms
LM ID
LMFA02030078
Formula
Exact Mass
Calculate m/z
326.209325
Sum Composition
Status
Active

Classification

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)
PXIILOMORTWZJX-QHFXNTHNSA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-2-3-4-8-14-15(17(21)12-16(14)20)11-10-13(19)7-5-6-9-18(22)23/h3-4,10-11,13-17,19-21H,2,5-9,12H2,1H3,(H,22,23)/b4-3-,11-10+/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]1C/C=C\CC

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 343.63
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.12
Molar Refractivity 90.45

Admin

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