In-Silico Structure Database (LMISSD)

Common Name
PG(18:1(9Z)/17:0)
Systematic Name
1-(9Z-octadecenoyl)-2-heptadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010327
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
762.541088
Formula
C41H79O10P
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)
WXNDWBCNJOAEJF-KOXHLKJNSA-N
InChi (Click to copy)
InChI=1S/C41H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,38-39,42-43H,3-16,18,20-37H2,1-2H3,(H,46,47)/b19-17-/t38-,39+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 817.67
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.72
Molar Refractivity 212.89