In-Silico Structure Database (LMISSD)
Common Name
PI(10:0/12:1(10E)(9OH,12Ke))
Systematic Name
1-decanoyl-2-(9-hydroxy-12-oxo-10E-dodecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AAE
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
698.327863
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
NMDPWRCNXHWTMO-SLWWMFTPSA-N
InChi (Click to copy)
InChI=1S/C31H55O15P/c1-2-3-4-5-6-9-12-17-24(34)43-20-23(45-25(35)18-13-10-7-8-11-15-22(33)16-14-19-32)21-44-47(41,42)46-31-29(39)27(37)26(36)28(38)30(31)40/h14,16,19,22-23,26-31,33,36-40H,2-13,15,17-18,20-21H2,1H3,(H,41,42)/b16-14+/t22?,23-,26?,27-,28?,29?,30?,31-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCC(O)/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC)=O