In-Silico Structure Database (LMISSD)

Common Name
PC(14:1(9Z)/17:1(9Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011387
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
715.515207
Formula
C39H74NO8P
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)
FDLDWJCPBNQVRB-YAXMXBBOSA-N
InChi (Click to copy)
InChI=1S/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-17-15-13-11-9-7-2/h13,15,18-19,37H,6-12,14,16-17,20-36H2,1-5H3/b15-13-,19-18-/t37-/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\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 773.85
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 11.20
Molar Refractivity 201.54