In-Silico Structure Database (LMISSD)

Common Name
PA(O-18:0/22:0)
Systematic Name
1-octadecyl-2-docosanoyl-sn-glycero-3-phosphate
LM ID
LMGP10020086
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
746.618943
Formula
C43H87O7P
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)
CURFQVPSGGTELP-HUESYALOSA-N
InChi (Click to copy)
InChI=1S/C43H87O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H2,45,46,47)/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 831.18
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 15.59
Molar Refractivity 217.96