In-Silico Structure Database (LMISSD)
Common Name
PS(14:1(9Z)/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name
1-(9Z-tetradecenoyl)-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphoserine
LM ID
LMGP20049AKD
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
799.427182
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
TWTDHTURZQVYJY-AYGOUUPHSA-N
InChi (Click to copy)
InChI=1S/C40H66NO13P/c1-3-5-7-9-11-12-13-14-15-17-19-23-38(44)50-27-30(28-51-55(48,49)52-29-33(41)40(46)47)53-39(45)24-20-22-36-37(54-36)25-32-31(34(42)26-35(32)43)21-18-16-10-8-6-4-2/h9,11,16,18,25,30-31,33-34,36-37,42H,3-8,10,12-15,17,19-24,26-29,41H2,1-2H3,(H,46,47)(H,48,49)/b11-9-,18-16-,32-25+/t30-,31?,33+,34?,36?,37?/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(CCCCCCC/C=C\CCCC)=O)(=O)O