In-Silico Structure Database (LMISSD)

Common Name
PA(18:3(9Z,12Z,15Z)/14:0)
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-tetradecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010397
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
642.426058
Formula
C35H63O8P
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)
SORHESCXNCMGIL-DKEKZCSRSA-N
InChi (Click to copy)
InChI=1S/C35H63O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,33H,3-4,6,8-10,12,14-15,18-32H2,1-2H3,(H2,38,39,40)/b7-5-,13-11-,17-16-/t33-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 691.01
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.04
Molar Refractivity 180.39