In-Silico Structure Database (LMISSD)

Common Name
PC(12:0/22:2(13Z,16Z))
Systematic Name
1-dodecanoyl-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011336
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
757.562157
Formula
C42H80NO8P
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)
XJHXMEGXCYRRPW-HRJWAVGKSA-N
InChi (Click to copy)
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h14,16,18-19,40H,6-13,15,17,20-39H2,1-5H3/b16-14-,19-18-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 825.75
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 12.37
Molar Refractivity 215.39