SCS-C005891
(2S)-1-O-heptatriacontanoyl glycerol
Pathway: Fatty acids
Superclass: Glycerolipids
Class: Diacylglycerols
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sargassum parvivesiculosum
(NA)
Kingdom
NA
Phylum
Ochrophyta
Class
Phaeophyceae
Order
Fucales
Family
Sargassaceae
Genus
Sargassum
Species
Sargassum parvivesiculosum
South China Sea
DOI:
10.1248/cpb.52.986
· Chemical and Pharmaceutical Bulletin
Drug-likeness (Lipinski Ro5)
Molecular Weight
484.8 Da
Threshold ≤ 500
ALogP
8.66
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H60O4
Molecular Weight:
484.8060 Da
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIKey:
UBPHNKCXZWAOFK-UHFFFAOYSA-N
InChI:
InChI=1S/C30H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30(33)34-28-29(32)27-31/h29,31-32H,2-28H2,1H3
Calculated Properties
ALogP:
8.655 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
28
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.9667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005891
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Glycerolipids
NPClassifier Class:
Diacylglycerols
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.