In-Silico Structure Database (LMISSD)

Common Name
PG(O-20:0/22:0)
Systematic Name
1-eicosyl-2-docosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04020069
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
848.687023
Formula
C48H97O9P
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]
1-alkyl,2-acylglycerophosphoglycerols [GP0402]

String Representations

InChiKey (Click to copy)
HEKYKUXTGUKOIP-KBRGEABDSA-N
InChi (Click to copy)
InChI=1S/C48H97O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h46-47,49-50H,3-45H2,1-2H3,(H,52,53)/t46-,47+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 935.26
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 16.43
Molar Refractivity 245.65