In-Silico Structure Database (LMISSD)

Common Name
PG(12:0/15:0)
Systematic Name
1-dodecanoyl-2-pentadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010047
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
652.431538
Formula
C33H65O10P
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)
KFOZNWMRPHTVQI-IOWSJCHKSA-N
InChi (Click to copy)
InChI=1S/C33H65O10P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-33(37)43-31(29-42-44(38,39)41-27-30(35)26-34)28-40-32(36)24-22-20-18-16-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,38,39)/t30-,31+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 681.91
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 9.82
Molar Refractivity 176.05