In-Silico Structure Database (LMISSD)
Common Name
PA(12:0/22:6(4Z,7Z,10Z,13Z,17E,19Z)(16OH))
Systematic Name
1-dodecanoyl-2-(16-HDoHE)-sn-glycero-3-phosphate
LM ID
LMGP20079AE7
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
680.405323
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphates [GP2007]
String Representations
InChiKey (Click to copy)
VQUVQMFQDNLBOA-MVRDLRRJSA-N
InChi (Click to copy)
InChI=1S/C37H61O9P/c1-3-5-7-9-10-15-19-22-26-30-36(39)44-32-35(33-45-47(41,42)43)46-37(40)31-27-23-20-17-14-12-11-13-16-18-21-25-29-34(38)28-24-8-6-4-2/h6,8,12-14,16,20-21,23-25,28,34-35,38H,3-5,7,9-11,15,17-19,22,26-27,29-33H2,1-2H3,(H2,41,42,43)/b8-6-,14-12-,16-13-,23-20-,25-21-,28-24+/t34?,35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CC)=O)COC(CCCCCCCCCCC)=O