In-Silico Structure Database (LMISSD)

Common Name
PA(14:0/17:2(9Z,12Z))
Systematic Name
1-tetradecanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010096
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
630.426058
Formula
C34H63O8P
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)
IOPQXHCREAVPQA-KVLXOFBTSA-N
InChi (Click to copy)
InChI=1S/C34H63O8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-18-14-12-10-8-6-4-2/h9,11,15-16,32H,3-8,10,12-14,17-31H2,1-2H3,(H2,37,38,39)/b11-9-,16-15-/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 676.35
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.87
Molar Refractivity 175.87