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	LMGP20049AHC
Common Name	PS(13:0/4:1(3E))
Systematic Name	1-tridecanoyl-2-3E-butenoyl-sn-glycero-3-phosphoserine
Synonyms	PS(17:1); PS(13:0/4:1)
Exact Mass	523.2546 (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	C23H42NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	CDNTYKCQNBHRCY-UXHICEINSA-N
InChI	InChI=1S/C23H42NO10P/c1-3-5-6-7-8-9-10-11-12-13-15-21(25)31-16-19(34-22(26)14-4- 2)17-32-35(29,30)33-18-20(24)23(27)28/h4,19-20H,2-3,5-18,24H2,1H3,(H,27,28)(H,29 ,30)/t19-,20+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CC=C)=O)COC(CCCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)