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	LMGP03029AM1
Common Name	PS(O-18:0/20:4(5E,8E,11E,14E))
Systematic Name	1-octadecyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(O-38:4); PS(O-18:0/20:4)
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	XGNSPFNPPQLLIF-SMXBRHSESA-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/h11,13,17,19,22,24,28,30,41-42H,3-10,12,14-16,18,20-21,23,25-27 ,29,31-40,45H2,1-2H3,(H,47,48)(H,49,50)/b13-11+,19-17+,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=C/C/C=C/CCCCC)=O)COCCC CCCCCCCCCCCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)