In-Silico Structure Database (LMISSD)
Common Name
PA(10:0/12:1(10E)(9OH,12OH,12Ke))
Systematic Name
1-decanoyl-2-(9-hydroxy-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphate
LM ID
LMGP20079AAF
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
552.269953
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphates [GP2007]
String Representations
InChiKey (Click to copy)
VPQOVXDEFHWZPC-QWJCPXICSA-N
InChi (Click to copy)
InChI=1S/C25H45O11P/c1-2-3-4-5-6-9-12-15-24(29)34-19-22(20-35-37(31,32)33)36-25(30)16-13-10-7-8-11-14-21(26)17-18-23(27)28/h17-18,21-22,26H,2-16,19-20H2,1H3,(H,27,28)(H2,31,32,33)/b18-17+/t21?,22-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCC(O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O