SCS-C002313
Trihydroxy ceramide
Pathway: Fatty acids
Superclass: Sphingolipids
Class: Ceramides
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
Fungus 2526,1850
(mangrove endophytic fungus)
Hong Kong
Chinese Journal of Organic Chemistry, 2003.
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
11.88
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C42H85NO4
Molecular Weight:
N/A
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
InChIKey:
ZESJDNWGTANZCC-UHFFFAOYSA-N
InChI:
InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)
Calculated Properties
ALogP:
11.879 lipophilicity
TPSA:
89.79 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
39
Ring Count:
0
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.9762 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002313
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Sphingolipids
NPClassifier Class:
Ceramides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.