In-Silico Structure Database (LMISSD)
Common Name
PS(39:0/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name
1-nonatriacontanoyl-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphoserine
LM ID
LMGP20049ELU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1133.823517
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
FUPISKIGSKUSOR-GAZOXEGWSA-N
InChi (Click to copy)
InChI=1S/C65H116NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-48-63(68)74-53-57(54-75-79(72,73)76-55-59(66)65(70)71)77-64(69)49-45-47-61-62(78-61)52-58-56(50-51-60(58)67)46-43-41-10-8-6-4-2/h41,43,50-52,56-57,59,61-62H,3-40,42,44-49,53-55,66H2,1-2H3,(H,70,71)(H,72,73)/b43-41-,58-52+/t56?,57-,59+,61?,62?/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC1OC1/C=C1/C(=O)C=CC/1C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(=O)O