In-Silico Structure Database (LMISSD)

Common Name
PG(17:1(9Z)/18:3(9Z,12Z,15Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010262
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
756.494138
Formula
C41H73O10P
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)
PQEYJCHVTWVVAP-NSVJKKFVSA-N
InChi (Click to copy)
InChI=1S/C41H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,38-39,42-43H,3-4,6,8-10,12,14-15,20-37H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-16-,19-17-/t38-,39+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 809.75
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.05
Molar Refractivity 212.61