In-Silico Structure Database (LMISSD)
Common Name
PS(16:0/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name
1-hexadecanoyl-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphoserine
LM ID
LMGP20049AP1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
829.474132
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
PICFABFVJHJZGA-RKOSRVEHSA-N
InChi (Click to copy)
InChI=1S/C42H72NO13P/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-25-40(46)52-29-32(30-53-57(50,51)54-31-35(43)42(48)49)55-41(47)26-22-24-38-39(56-38)27-34-33(36(44)28-37(34)45)23-20-18-10-8-6-4-2/h18,20,27,32-33,35-36,38-39,44H,3-17,19,21-26,28-31,43H2,1-2H3,(H,48,49)(H,50,51)/b20-18-,34-27+/t32-,33?,35+,36?,38?,39?/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O