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	LMGP20049AI7
Common Name	PS(14:0/4:0)
Systematic Name	1-tetradecanoyl-2-butyryl-sn-glycero-3-phosphoserine
Synonyms	PS(18:0); PS(14:0/4:0)
Exact Mass	539.2859 (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	C24H46NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	HWLNEMCKCNCWJS-RTWAWAEBSA-N
InChI	InChI=1S/C24H46NO10P/c1-3-5-6-7-8-9-10-11-12-13-14-16-22(26)32-17-20(35-23(27)15 -4-2)18-33-36(30,31)34-19-21(25)24(28)29/h20-21H,3-19,25H2,1-2H3,(H,28,29)(H,30, 31)/t20-,21+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC)=O)COC(CCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)