In-Silico Structure Database (LMISSD)

Common Name
PC(P-18:1(9Z)/24:0)
Systematic Name
1-(1Z,9Z-octadecadienyl)-2-tetracosanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01030149
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
855.708092
Formula
C50H98NO7P
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-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]

String Representations

InChiKey (Click to copy)
GJCSGDXRDRUPGA-NOOMALMASA-N
InChi (Click to copy)
InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h21,23,42,45,49H,6-20,22,24-41,43-44,46-48H2,1-5H3/b23-21-,45-42-/t49-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCC

References

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

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 958.00
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 16.31
Molar Refractivity 251.94