In-Silico Structure Database (LMISSD)

Common Name
PC(14:0/12:0)
Systematic Name
1-tetradecanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01010475
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
649.468257
Formula
C34H68NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
ILWIKTKZALUJSY-JGCGQSQUSA-N
InChi (Click to copy)
InChI=1S/C34H68NO8P/c1-6-8-10-12-14-16-17-19-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35(3,4)5)43-34(37)27-25-23-21-18-15-13-11-9-7-2/h32H,6-31H2,1-5H3/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 692.63
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 9.70
Molar Refractivity 178.64