In-Silico Structure Database (LMISSD)

Common Name
PA(O-18:0/18:0)
Systematic Name
1-octadecyl-2-octadecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10020089
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
690.556343
Formula
C39H79O7P
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]
Glycerophosphates [GP10]
1-alkyl,2-acylglycerophosphates [GP1002]

String Representations

InChiKey (Click to copy)
NQHZLZRAMJZPSE-KXQOOQHDSA-N
InChi (Click to copy)
InChI=1S/C39H79O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H2,41,42,43)/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 761.98
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 14.03
Molar Refractivity 199.49