In-Silico Structure Database (LMISSD)
Common Name
PI-Cer(d18:0/20:0)
Systematic Name
N-(eicosanoyl)-sphinganine-1-phospho-(1'-myo-inositol)
LM ID
LMSP03030008
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
837.609502
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoinositols [SP0303]
String Representations
InChiKey (Click to copy)
MGOSIQPUTOHGQS-IZABSHADSA-N
InChi (Click to copy)
InChI=1S/C44H88NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(47)45-36(37(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)35-55-57(53,54)56-44-42(51)40(49)39(48)41(50)43(44)52/h36-37,39-44,46,48-52H,3-35H2,1-2H3,(H,45,47)(H,53,54)/t36-,37+,39?,40+,41?,42?,43?,44+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
1
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
882.28
Topological Polar Surface Area
206.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
12
logP
11.42
Molar Refractivity
232.16