In-Silico Structure Database (LMISSD)

Common Name
CerP(d18:1(4E)/12:0)
Systematic Name
N-(dodecanoyl)-4E-sphingenine-1-phosphate
LM ID
LMSP02050001
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
561.415827
Formula
C30H60NO6P
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
Ceramide 1-phosphates [SP0205]

String Representations

InChiKey (Click to copy)
KXEMZGPJXBKYJP-VARSQMIESA-N
InChi (Click to copy)
InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 605.85
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 9.32
Molar Refractivity 159.23