In-Silico Structure Database (LMISSD)

Common Name
Cer(d14:1(4E)/20:0)
Systematic Name
N-(eicosanoyl)-4E-tetradecasphingenine
LM ID
LMSP02010036
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
537.512094
Formula
C34H67NO3
Predict MS/MS spectrum ([M-H]-)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

String Representations

InChiKey (Click to copy)
DLTXHYMYPKOZOA-TURZORIXSA-N
InChi (Click to copy)
InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 628.85
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.42
Molar Refractivity 167.07