In-Silico Structure Database (LMISSD)

Common Name
PG(15:1(9Z)/14:1(9Z))
Systematic Name
1-(9Z-pentadecenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010164
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
676.431538
Formula
C35H65O10P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
FCJNEWSMZORYJG-XHUFWTAKSA-N
InChi (Click to copy)
InChI=1S/C35H65O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-34(38)42-30-33(31-44-46(40,41)43-29-32(37)28-36)45-35(39)27-25-23-21-19-16-14-12-10-8-6-4-2/h10-13,32-33,36-37H,3-9,14-31H2,1-2H3,(H,40,41)/b12-10-,13-11-/t32-,33+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 711.23
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.15
Molar Refractivity 185.09