SCS-C007577
(E)-12-hydroxyoctadec-10-enoic acid
Pathway: Fatty acids
Superclass: Octadecanoids
Class: Other Octadecanoids
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 sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1002/cbdv.202100925
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
298.5 Da
Threshold ≤ 500
ALogP
5.08
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C18H34O3
Molecular Weight:
298.4670 Da
SMILES:
CCCCCCC(O)/C=C/CCCCCCCCC(=O)O
InChIKey:
KQSRBPJISPYLOS-NTCAYCPXSA-N
InChI:
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+
Calculated Properties
ALogP:
5.079 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
15
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.8333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007577
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Octadecanoids
NPClassifier Class:
Other Octadecanoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.