In-Silico Structure Database (LMISSD)

Common Name
PC(12:0/18:3(9Z,12Z,15Z))
Systematic Name
1-dodecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011325
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
699.483907
Formula
C38H70NO8P
Predict MS/MS spectrum (Neg. Mode)
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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
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
FAQKPOZLVPUOLJ-RGOHLUCRSA-N
InChi (Click to copy)
InChI=1S/C38H70NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-15-13-11-9-7-2/h8,10,14,16,18-19,36H,6-7,9,11-13,15,17,20-35H2,1-5H3/b10-8-,16-14-,19-18-/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 753.91
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 10.59
Molar Refractivity 196.83