Structure Database (LMSD)
Common Name
8-F1t-dihomo-PhytoP-DGLA
Systematic Name
10-((1S,2S,3R,5R)-3,5-dihydroxy-2-(pentan-1-yl)cyclopentyl)-8S-hydroxy-9E-octenoic acid
Synonyms
LM ID
LMFA03110356
Formula
Exact Mass
Calculate m/z
356.256276
Sum Composition
Status
Curated
3D model of 8-F1t-dihomo-PhytoP-DGLA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
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
Eur JOC, 2022
String Representations
InChiKey (Click to copy)
XHGYWJIULSRISD-NWFNLRAQSA-N
InChi (Click to copy)
InChI=1S/C20H36O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17-,18+,19-/m0/s1
SMILES (Click to copy)
[C@H]1([C@@H](O)C[C@@H](O)[C@@H]1CCCCC)/C=C/[C@@H](O)CCCCCCC(=O)O
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
1
Aromatic Rings
Rotatable Bonds
13
Van der Waals Molecular Volume
380.87
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.13
Molar Refractivity
99.77
Admin
Created at
10th Jan 2025
Updated at
10th Jan 2025