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	LMGP03029APB
Common Name	PS(O-18:1(11Z)/20:3(8Z,11Z,14Z))
Systematic Name	1-(11Z-octadecenyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(O-38:4); PS(O-18:1/20:3)
Exact Mass	797.5571 (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	C44H80NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	MFGOBQUDWHYWSK-RUICWVLNSA-N
InChI	InChI=1S/C44H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)5 4-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16- 14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,41-42H,3-10,12,15,18,20-21,23,25-40,45 H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,16-14-,19-17-,24-22-/t41-,42+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCC CCCC/C=C\CCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)