In-Silico Structure Database (LMISSD)

Common Name
PG(O-18:0/16:1(9Z))
Systematic Name
1-octadecyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04020072
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
734.546173
Formula
C40H79O9P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-alkyl,2-acylglycerophosphoglycerols [GP0402]

String Representations

InChiKey (Click to copy)
BVJKVBGCVIQQQI-VIGWCXIXSA-N
InChi (Click to copy)
InChI=1S/C40H79O9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-46-36-39(37-48-50(44,45)47-35-38(42)34-41)49-40(43)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,38-39,41-42H,3-13,15,17-37H2,1-2H3,(H,44,45)/b16-14-/t38-,39+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 794.22
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 13.09
Molar Refractivity 208.62