SCS-C000763
1,2-O-[2'-Hydroxyoctadecyl]-glycerol
Pathway: Fatty acids
Superclass: Fatty acyls
Class: Fatty alcohols
Chemical Structure
![Structure of 1,2-O-[2'-Hydroxyoctadecyl]-glycerol](/scsmarinenp/static/images/structures/SCS-C000763.png)
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
Junceella juncea
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Junceella
Species
Junceella juncea
South China Sea
DOI:
10.3390/md9122773
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
358.6 Da
Threshold ≤ 500
ALogP
4.95
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H42O4
Molecular Weight:
358.5630 Da
SMILES:
CCCCCCCCCCCCCCCCC(O)C1OCC(CO)O1
InChIKey:
UHYXGONBMPZBKP-UHFFFAOYSA-N
InChI:
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)21-24-18-19(17-22)25-21/h19-23H,2-18H2,1H3
Calculated Properties
ALogP:
4.952 lipophilicity
TPSA:
58.92 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
17
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000763
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty acyls
NPClassifier Class:
Fatty alcohols
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.