In-Silico Structure Database (LMISSD)

Common Name
PG(21:0/22:0)
Systematic Name
1-heneicosanoyl-2-docosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010698
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
876.681938
Formula
C49H97O10P
Predict MS/MS spectrum (Neg. Mode)
Download as...
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)
CPSBVSUBVRUZOJ-KBRGEABDSA-N
InChi (Click to copy)
InChI=1S/C49H97O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)59-47(45-58-60(54,55)57-43-46(51)42-50)44-56-48(52)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-47,50-51H,3-45H2,1-2H3,(H,54,55)/t46-,47+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 958.71
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 16.06
Molar Refractivity 249.92