In-Silico Structure Database (LMISSD)

Common Name
PC(18:1(11Z)/20:3(5Z,8Z,11Z))
Systematic Name
1-(11Z-octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012154
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
809.593457
Formula
C46H84NO8P
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)
GUKWLDDRYZDHHJ-QQZUSIKJSA-N
InChi (Click to copy)
InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17,19-20,22,25,27,31,33,44H,6-16,18,21,23-24,26,28-30,32,34-43H2,1-5H3/b19-17-,22-20-,27-25-,33-31-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCC)=O

References

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

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 889.67
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 13.48
Molar Refractivity 233.67