SCS-C000898
9,12-octadecadienoic acid
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Unsaturated fatty acids
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
Penicillium sp. SCSIO 41411
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Gaoqiao Mangrove
· 21.573° N, 109.767° E
DOI:
10.3390/md21060327
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
280.4 Da
Threshold ≤ 500
ALogP
5.88
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C18H32O2
Molecular Weight:
280.4000 Da
SMILES:
CCCCCC=CCC=CCCCCCCCC(=O)O
InChIKey:
OYHQOLUKZRVURQ-UHFFFAOYSA-N
InChI:
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)
Calculated Properties
ALogP:
5.885 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
14
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.7222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000898
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Unsaturated fatty acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.