In-Silico Structure Database (LMISSD)

Common Name
PA(14:0/16:1(9Z))
Systematic Name
1-tetradecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010931
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
618.426058
Formula
C33H63O8P
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]
Diacylglycerophosphates [GP1001]

String Representations

InChiKey (Click to copy)
ALDWDBNWDITVID-UFOOELKISA-N
InChi (Click to copy)
InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,31H,3-12,14,16-30H2,1-2H3,(H2,36,37,38)/b15-13-/t31-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 661.69
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.71
Molar Refractivity 171.35