In-Silico Structure Database (LMISSD)

Common Name
PC(O-18:1(11Z)/18:2(9Z,12Z))
Systematic Name
1-(11Z-octadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01020262
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
769.598542
Formula
C44H84NO7P
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]
1-alkyl,2-acylglycerophosphocholines [GP0102]

String Representations

InChiKey (Click to copy)
KBRIWDRDGVERBB-VXKJXORPSA-N
InChi (Click to copy)
InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,43H,6-14,19-20,22,24-42H2,1-5H3/b17-15-,18-16-,23-21-/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCC/C=C\CCCCCC

References

Comments
Yeast Metabolome Database (http://www.ymdb.ca)

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 851.56
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 13.68
Molar Refractivity 224.88