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	LMGP03029AIT
Common Name	PS(O-16:1(11Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name	1-(11Z-hexadecenyl)-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycero-3- phosphoserine
Synonyms	PS(O-38:7); PS(O-16:1/22:6)
Exact Mass	791.5101 (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	C44H74NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	BGCCXYNZBUAOAJ-AZXIRASVSA-N
InChI	InChI=1S/C44H74NO9P/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/h5,7,10-13,19-22,24,26,30,32,41-42H,3-4,6,8-9,14-18,23,25,27-29 ,31,33-40,45H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,12-10-,13-11-,20-19+,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\CC/C=C\C/C=C\CC)= O)COCCCCCCCCCC/C=C\CCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)