In-Silico Structure Database (LMISSD)

Common Name
Cer(d18:0/20:0)
Systematic Name
N-(eicosanoyl)-sphinganine
LM ID
LMSP02020009
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
595.590344
Formula
C38H77NO3
Predict MS/MS spectrum ([M-H]-)
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphinganines (dihydroceramides) [SP0202]

String Representations

InChiKey (Click to copy)
ZWAUSWHRQBSECP-PQQNNWGCSA-N
InChi (Click to copy)
InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 700.69
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 12.20
Molar Refractivity 185.63