In-Silico Structure Database (LMISSD)

Common Name
PA(O-16:0/20:3(8Z,11Z,14Z))
Systematic Name
1-hexadecyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10020077
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
684.509393
Formula
C39H73O7P
Predict MS/MS spectrum (Neg. Mode)
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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)
XAZWQDFVISZXQF-WCUDSYPDSA-N
InChi (Click to copy)
InChI=1S/C39H73O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,38H,3-10,12,14-16,18,20,23-37H2,1-2H3,(H2,41,42,43)/b13-11-,19-17-,22-21-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 754.06
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 13.36
Molar Refractivity 199.21