In-Silico Structure Database (LMISSD)

HO O H O O O P O O OH HO H
Common Name
PG(P-18:0/13:0)
Systematic Name
1-(1Z-octadecenyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030029
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
692.499223
Formula
C37H73O9P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]

String Representations

InChiKey (Click to copy)
GMDJECWSGBJPKY-CZTMWHFZSA-N
InChi (Click to copy)
InChI=1S/C37H73O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-43-33-36(34-45-47(41,42)44-32-35(39)31-38)46-37(40)29-27-25-23-21-14-12-10-8-6-4-2/h28,30,35-36,38-39H,3-27,29,31-34H2,1-2H3,(H,41,42)/b30-28-/t35-,36+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 742.32
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 11.98
Molar Refractivity 194.03