In-Silico Structure Database (LMISSD)

Common Name
PC(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012135
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
777.530857
Formula
C44H76NO8P
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)
QXPGEDBVJUZDLW-WKOATJLPSA-N
InChi (Click to copy)
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,25,27,42H,6-7,9,11-12,17-18,21,24,26,28-41H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,23-22-,27-25-/t42-/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\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

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

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 849.79
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 12.25
Molar Refractivity 224.25