In-Silico Structure Database (LMISSD)

Common Name
PC(16:0/17:2(9Z,12Z))
Systematic Name
1-hexadecanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011465
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
743.546507
Formula
C41H78NO8P
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)
ZZNMZLGABPPOKH-KNERPIHHSA-N
InChi (Click to copy)
InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,18,20,39H,6-11,13,15-17,19,21-38H2,1-5H3/b14-12-,20-18-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 808.45
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 11.98
Molar Refractivity 210.77