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	LMGP20049EOG
Common Name	PS(O-14:0/4:1(3E))
Systematic Name	1-tetradecyl-2-3E-butenoyl-sn-glycero-3-phosphoserine
Synonyms	PS(O-18:1); PS(O-14:0/4:1)
Exact Mass	523.2910 (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	C24H46NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	JXTCYNMBDYHSHH-YADHBBJMSA-N
InChI	InChI=1S/C24H46NO9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-31-18-21(34-23(26)16-4-2 )19-32-35(29,30)33-20-22(25)24(27)28/h4,21-22H,2-3,5-20,25H2,1H3,(H,27,28)(H,29, 30)/t21-,22+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CC=C)=O)COCCCCCCCCCCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)