SCS-C006683
methyl 11,14-octadecadienoate
Pathway: Fatty acids
Superclass: Fatty esters
Class: Wax monoesters
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus carneus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus carneus
South China Sea
DOI:
10.3390/metabo15110721
· Metabolites
Drug-likeness (Lipinski Ro5)
Molecular Weight
294.5 Da
Threshold ≤ 500
ALogP
5.97
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C19H34O2
Molecular Weight:
294.4790 Da
SMILES:
CCC/C=C/C/C=C/CCCCCCCCCC(=O)OC
InChIKey:
KXQNNBUXFKDSAX-HHWLVVFRSA-N
InChI:
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h5-6,8-9H,3-4,7,10-18H2,1-2H3/b6-5+,9-8+
Calculated Properties
ALogP:
5.973 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
14
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.7368 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006683
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty esters
NPClassifier Class:
Wax monoesters
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.