In-Silico Structure Database (LMISSD)
Common Name
PGP(P-22:1(9Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
LM ID
LMGP05039A0U
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
918.575106
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerophosphates [GP05]
1-(1Z-alkenyl),2-acylglycerophosphoglycerophosphates [GP0503]
String Representations
InChiKey (Click to copy)
PKJMPSPKZULKRC-OPBGDZNBSA-N
InChi (Click to copy)
InChI=1S/C48H88O12P2/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-56-44-47(45-59-62(54,55)58-43-46(49)42-57-61(51,52)53)60-48(50)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,23,25-26,28,39,41,46-47,49H,3-11,13,15-17,19,21-22,24,27,29-38,40,42-45H2,1-2H3,(H,54,55)(H2,51,52,53)/b14-12-,20-18-,25-23-,28-26-,41-39-/t46-,47+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC