In-Silico Structure Database (LMISSD)

Common Name
PG(18:1(9Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-(9Z-octadecenoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010331
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
768.494138
Formula
C42H73O10P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

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

String Representations

InChiKey (Click to copy)
YVZZIWWOKDNDMG-FGFVIOFVSA-N
InChi (Click to copy)
InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,39-40,43-44H,3-5,7,9-11,13,15-16,21-23,25,27-38H2,1-2H3,(H,47,48)/b8-6-,14-12-,19-17-,20-18-,26-24-/t39-,40+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 824.41
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.21
Molar Refractivity 217.13