In-Silico Structure Database (LMISSD)

Common Name
PC(P-18:1(9Z)/16:0)
Systematic Name
1-(1Z,9Z-octadecadienyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01030144
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
743.582892
Formula
C42H82NO7P
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]
1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]

String Representations

InChiKey (Click to copy)
IWCUEZYKNAGNRQ-ILDAMNDZSA-N
InChi (Click to copy)
InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h20-21,34,37,41H,6-19,22-33,35-36,38-40H2,1-5H3/b21-20-,37-34-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCC

References

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

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 819.60
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 13.19
Molar Refractivity 215.00