In-Silico Structure Database (LMISSD)

Common Name
PA(14:0/14:1(9Z))
Systematic Name
1-tetradecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010092
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
590.394758
Formula
C31H59O8P
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)
BTHNPADFEAXVFZ-PTTAUQLNSA-N
InChi (Click to copy)
InChI=1S/C31H59O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,29H,3-9,11,13-28H2,1-2H3,(H2,34,35,36)/b12-10-/t29-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 627.09
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 9.93
Molar Refractivity 162.11