In-Silico Structure Database (LMISSD)

Common Name
PG(P-18:0/12:0)
Systematic Name
1-(1Z-octadecenyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030028
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
678.483573
Formula
C36H71O9P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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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)
BYSMZGWQOHPOQW-KWDRQGPDSA-N
InChi (Click to copy)
InChI=1S/C36H71O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-42-32-35(33-44-46(40,41)43-31-34(38)30-37)45-36(39)28-26-24-22-20-12-10-8-6-4-2/h27,29,34-35,37-38H,3-26,28,30-33H2,1-2H3,(H,40,41)/b29-27-/t34-,35+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 725.02
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 11.59
Molar Refractivity 189.41