In-Silico Structure Database (LMISSD)

Common Name
Cer(d14:2(4E,6E)/16:0)
Systematic Name
N-(hexadecanoyl)-4E,6E-tetradecasphingadienine
LM ID
LMSP02010051
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
479.433844
Formula
C30H57NO3
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)
SUFXADQEIOCBSI-FPLHUCQRSA-N
InChi (Click to copy)
InChI=1S/C30H57NO3/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-30(34)31-28(27-32)29(33)25-23-21-19-17-12-10-8-6-4-2/h19,21,23,25,28-29,32-33H,3-18,20,22,24,26-27H2,1-2H3,(H,31,34)/b21-19+,25-23+/t28-,29+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 557.01
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 8.64
Molar Refractivity 148.51