In-Silico Structure Database (LMISSD)

Common Name
PG(18:2(9Z,12Z)/13:0)
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010341
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
704.462838
Formula
C37H69O10P
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]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
LEQIXGBEZBNXGA-JCXFCRQFSA-N
InChi (Click to copy)
InChI=1S/C37H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-36(40)44-32-35(33-46-48(42,43)45-31-34(39)30-38)47-37(41)29-27-25-23-20-14-12-10-8-6-4-2/h11,13,16-17,34-35,38-39H,3-10,12,14-15,18-33H2,1-2H3,(H,42,43)/b13-11-,17-16-/t34-,35+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 745.83
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.94
Molar Refractivity 194.33