In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP03029AK2
Common Name	PS(O-16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name	1-(9Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3- phosphoserine
Synonyms	PS(O-38:6); PS(O-16:1/22:5)
Exact Mass	793.5258 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C44H76NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	ZHNWTGYWUHKPID-KIDAEMMBSA-N
InChI	InChI=1S/C44H76NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-4 3(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-18-16- 14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,24,26,30,32,41-42H,3-10,12,15,18,20,23 ,25,27-29,31,33-40,45H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,16-14-,19-17-,22-21-,26 -24-,32-30-/t41-,42+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O) COCCCCCCCC/C=C\CCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)