In-Silico Structure Database (LMISSD)

Common Name
PG(13:0/18:0)
Systematic Name
1-tridecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010076
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
708.494138
Formula
C37H73O10P
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)
PKNLMEZEMVTJDM-OIDHKYIRSA-N
InChi (Click to copy)
InChI=1S/C37H73O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,42,43)/t34-,35+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 751.11
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.38
Molar Refractivity 194.51