In-Silico Structure Database (LMISSD)
Common Name
PI(12:0/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name
1-dodecanoyl-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AEP
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
848.432328
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
QNGMKKTWEFBOLP-VMPFGCNBSA-N
InChi (Click to copy)
InChI=1S/C41H69O16P/c1-3-5-7-9-11-12-13-15-17-21-34(44)53-25-27(26-54-58(51,52)57-41-39(49)37(47)36(46)38(48)40(41)50)55-35(45)22-18-20-32-33(56-32)23-29-28(30(42)24-31(29)43)19-16-14-10-8-6-4-2/h14,16,23,27-28,30,32-33,36-42,46-50H,3-13,15,17-22,24-26H2,1-2H3,(H,51,52)/b16-14-,29-23+/t27-,28?,30?,32?,33?,36?,37-,38?,39?,40?,41-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCC)=O