In-Silico Structure Database (LMISSD)

Common Name
PG(21:0/15:1(9Z))
Systematic Name
1-heneicosanoyl-2-(9Z-pentadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010679
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
776.556738
Formula
C42H81O10P
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)
VCNOYDZSBUVUPH-BQLILCRZSA-N
InChi (Click to copy)
InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-23-16-14-12-10-8-6-4-2/h12,14,39-40,43-44H,3-11,13,15-38H2,1-2H3,(H,47,48)/b14-12-/t39-,40+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 834.97
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 13.11
Molar Refractivity 217.51