In-Silico Structure Database (LMISSD)

Common Name
PA(O-16:0/18:0)
Systematic Name
1-hexadecyl-2-octadecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10020082
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
662.525043
Formula
C37H75O7P
Predict MS/MS spectrum (Neg. Mode)
Download as...
MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
1-alkyl,2-acylglycerophosphates [GP1002]

String Representations

InChiKey (Click to copy)
BIMPCBJDAYKNLD-PSXMRANNSA-N
InChi (Click to copy)
InChI=1S/C37H75O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,39,40,41)/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 727.38
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 13.25
Molar Refractivity 190.26