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

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)
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

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Created at
10th Jan 2025
Updated at
10th Jan 2025