In-Silico Structure Database (LMISSD)

Common Name
PA(O-20:0/12:0)
Systematic Name
1-eicosyl-2-dodecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10020042
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
634.493743
Formula
C35H71O7P
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)
WRJSLRMROBEPGL-UUWRZZSWSA-N
InChi (Click to copy)
InChI=1S/C35H71O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-40-32-34(33-41-43(37,38)39)42-35(36)30-28-26-24-22-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,37,38,39)/t34-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 692.78
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.47
Molar Refractivity 181.03