In-Silico Structure Database (LMISSD)

Common Name
PC(15:1(9Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-(9Z-pentadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011453
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
767.546507
Formula
C43H78NO8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
WAJMRNCBPDLVAS-UEBFWZTFSA-N
InChi (Click to copy)
InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14-17,20-21,23-24,41H,6-13,18-19,22,25-40H2,1-5H3/b16-14-,17-15-,21-20-,24-23-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 837.77
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 12.31
Molar Refractivity 219.82