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	LMGP03029ARO
Common Name	PS(O-18:1(9Z)/20:4(5Z,8Z,10E,14Z))
Systematic Name	1-(9Z-octadecenyl)-2-(5Z,8Z,10E,14Z-eicosatetraenoyl)-sn-glycero-3- phosphoserine
Synonyms	PS(O-38:5); PS(O-18:1/20:4)
Exact Mass	795.5414 (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	C44H78NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	SBGRUAFTIVGDEJ-GZPSTMAQSA-N
InChI	InChI=1S/C44H78NO9P/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/h11,13,18-22,24,28,30,41-42H,3-10,12,14-17,23,25-27,29,31-40,45 H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,20-18-,21-19+,24-22-,30-28-/t41-,42+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)=O)COCCCC CCCC/C=C\CCCCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)