In-Silico Structure Database (LMISSD)

Common Name
PA(20:2(11Z,14Z)/17:0)
Systematic Name
1-(11Z,14Z-eicosadienoyl)-2-heptadecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010564
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
714.519958
Formula
C40H75O8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]

String Representations

InChiKey (Click to copy)
IAHGSOHZOCTTBZ-YQIUVMGYSA-N
InChi (Click to copy)
InChI=1S/C40H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37H2,1-2H3,(H2,43,44,45)/b13-11-,19-17-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 780.15
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.21
Molar Refractivity 203.57