In-Silico Structure Database (LMISSD)

P O O H O O OH HO O O
Common Name
PA(14:1(9Z)/15:1(9Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010111
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
602.394758
Formula
C32H59O8P
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)
TWEQLENCVWUKPW-OLFVASKPSA-N
InChi (Click to copy)
InChI=1S/C32H59O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h10-13,30H,3-9,14-29H2,1-2H3,(H2,35,36,37)/b12-10-,13-11-/t30-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 641.75
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.09
Molar Refractivity 166.64