In-Silico Structure Database (LMISSD)

Common Name
Cer(d14:1(4E)/16:0)
Systematic Name
N-(hexadecanoyl)-4E-tetradecasphingenine
LM ID
LMSP02010033
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
481.449494
Formula
C30H59NO3
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)
OCXQIBPNDRJADM-VARSQMIESA-N
InChi (Click to copy)
InChI=1S/C30H59NO3/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/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 559.65
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 8.86
Molar Refractivity 148.60