In-Silico Structure Database (LMISSD)

Common Name
Cer(t18:0/18:0)
Systematic Name
N-(octadecanoyl)-4R-hydroxysphinganine
LM ID
LMSP02030006
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
583.553959
Formula
C36H73NO4
Predict MS/MS spectrum ([M-H]-)
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

String Representations

InChiKey (Click to copy)
IEZRNEGTKRQRFV-LFBNJJMOSA-N
InChi (Click to copy)
InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/t33-,34+,36-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 674.88
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 10.68
Molar Refractivity 178.30