Structure Database (LMSD)

Systematic Name
2R-(1'S-methyl-5'Z-heptadecenyl)-1,3-dioxolan-4S-yl-methanol
Synonyms
LM ID
LMFA12000405
Formula
C22H42O3
Exact Mass
Calculate m/z
354.313396
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Leucetta sp. (#81546)
Calcarea (#27929)
Structure Determination of 1,3-Dioxolane-Containing Lipids from the Marine Sponge Leucetta sp. Using Chiral 1H NMR Analysis of Model Systems.,
J Nat Prod, 2024
Pubmed ID: 39018480

String Representations

InChiKey (Click to copy)
WDHUTYBISJSYRI-VBHQOROYSA-N
InChi (Click to copy)
InChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)22-24-19-21(18-23)25-22/h13-14,20-23H,3-12,15-19H2,1-2H3/b14-13-/t20-,21-,22+/m0/s1
SMILES (Click to copy)
[C@@H]1(CO)O[C@](OC1)([H])[C@@H](C)CCC/C=C\CCCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 400.53
Topological Polar Surface Area 42.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.15
Molar Refractivity 107.70

Admin

Created at
20th Aug 2024
Updated at
20th Aug 2024