In-Silico Structure Database (LMISSD)

Common Name
PC(18:2(9Z,12Z)/17:1(9Z))
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011622
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
769.562157
Formula
C43H80NO8P
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)
HSLQQWUKCMBZIZ-SMHLTHDGSA-N
InChi (Click to copy)
InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,19-22,41H,6-13,15,17-18,23-40H2,1-5H3/b16-14-,21-19-,22-20-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 840.41
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 12.54
Molar Refractivity 219.91