In-Silico Structure Database (LMISSD)
Common Name
PS(16:0/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name
1-hexadecanoyl-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphoserine
LM ID
LMGP20049AP2
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
811.463567
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
DGMBFWOVBOCAGE-XJRMPYIBSA-N
InChi (Click to copy)
InChI=1S/C42H70NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-25-40(45)51-30-34(31-52-56(49,50)53-32-36(43)42(47)48)54-41(46)26-22-24-38-39(55-38)29-35-33(27-28-37(35)44)23-20-18-10-8-6-4-2/h18,20,27-29,33-34,36,38-39H,3-17,19,21-26,30-32,43H2,1-2H3,(H,47,48)(H,49,50)/b20-18-,35-29+/t33?,34-,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)C=CC/1C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O