In-Silico Structure Database (LMISSD)

Common Name
PC(12:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-dodecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011337
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
753.530857
Formula
C42H76NO8P
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)
YOKRROJLYKOJNI-SRHQVDMPSA-N
InChi (Click to copy)
InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h14,16,18-19,21-22,24-25,40H,6-13,15,17,20,23,26-39H2,1-5H3/b16-14-,19-18-,22-21-,25-24-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 820.47
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 11.92
Molar Refractivity 215.20