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	LMGP03069AAA
Common Name	LPS(O-14:0/0:0)
Systematic Name	1-tetradecyl-sn-glycero-3-phosphoserine
Synonyms	-
Exact Mass	455.2648 (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	C20H42NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Monoalkylglycerophosphoserines [GP0306]
PubChem Compound ID (CID)	-
InChIKey	NJSIKUUIZCSKTQ-MOPGFXCFSA-N
InChI	InChI=1S/C20H42NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-15-18(22)16-28-30(25,26 )29-17-19(21)20(23)24/h18-19,22H,2-17,21H2,1H3,(H,23,24)(H,25,26)/t18-,19+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(O)COCCCCCCCCCCCCCC)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)