In-Silico Structure Database (LMISSD)
Common Name
PA(13:0/20:2(5Z,13E)(11OH[R],9Ke,15OH[S]){8a,12b})
Systematic Name
1-tridecanoyl-2-PGE2-sn-glycero-3-phosphate
LM ID
LMGP20079AGJ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
702.410803
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphates [GP2007]
String Representations
InChiKey (Click to copy)
JUYWGNXQBAKZMR-JUTABIKZSA-N
InChi (Click to copy)
InChI=1S/C36H63O11P/c1-3-5-7-8-9-10-11-12-13-18-22-35(40)45-27-30(28-46-48(42,43)44)47-36(41)23-19-15-14-17-21-31-32(34(39)26-33(31)38)25-24-29(37)20-16-6-4-2/h14,17,24-25,29-32,34,37,39H,3-13,15-16,18-23,26-28H2,1-2H3,(H2,42,43,44)/b17-14-,25-24+/t29-,30+,31+,32+,34+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)=O)COC(CCCCCCCCCCCC)=O