Structure Database (LMSD)

Systematic Name
Tetradeca-4E,12E-dien-8,10-diyne-1,6R-diyldiacetate
Synonyms
LM ID
LMFA07100020
Formula
C18H22O4
Exact Mass
Calculate m/z
302.15181
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dolomiaea souliei (#454324)
Magnoliopsida (#3398)
Two new polyacetylenes from the roots of <i>Dolomiaea souliei</i>.,
Nat Prod Res, 2025
Pubmed ID: 40577108

String Representations

InChiKey (Click to copy)
BHKYDHOSWMHYEH-UBPIRVAMSA-N
InChi (Click to copy)
InChI=1S/C18H22O4/c1-4-5-6-7-8-10-13-18(22-17(3)20)14-11-9-12-15-21-16(2)19/h4-5,11,14,18H,9,12-13,15H2,1-3H3/b5-4+,14-11+/t18-/m1/s1
SMILES (Click to copy)
C(CC/C=C/[C@H](OC(=O)C)CC#CC#C/C=C/C)OC(=O)C

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 334.00
Topological Polar Surface Area 52.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 3.36
Molar Refractivity 86.55

Admin

Created at
11th Jul 2025
Updated at
11th Jul 2025