Structure Database (LMSD)

Common Name
Heptadeca-6Z,9Z-diene-5,11-dione
Systematic Name
Heptadeca-6Z,9Z-diene-5,11-dione
Synonyms
  • (6Z,9Z)-heptadeca-6,9-diene-5,11-dione
LM ID
LMFA12000398
Formula
C17H28O2
Exact Mass
Calculate m/z
264.20893
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
Calendula officinalis (#41496)
Magnoliopsida (#3398)
A new antiprotozoal compound from Calendula officinalis,
Nat Prod Res, 2022
Pubmed ID: 35007183

String Representations

InChiKey (Click to copy)
LDTSNZOZJWHQPZ-HYQBVQLESA-N
InChi (Click to copy)
InChI=1S/C17H28O2/c1-3-5-7-9-13-17(19)15-11-8-10-14-16(18)12-6-4-2/h10-11,14-15H,3-9,12-13H2,1-2H3/b14-10-,15-11-
SMILES (Click to copy)
CCCCC(=O)/C=C\C/C=C\C(=O)CCCCCC

Other Databases

PubChem CID
171120336

Calculated Physicochemical Properties

Heavy Atoms 19
Rings
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 309.68
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 4.79
Molar Refractivity 81.20

Admin

Created at
11th Jan 2022
Updated at
22nd May 2024