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	LMGP20049CZZ
Common Name	PS(21:0/4:0)
Systematic Name	1-heneicosanoyl-2-butyryl-sn-glycero-3-phosphoserine
Synonyms	PS(25:0); PS(21:0/4:0)
Exact Mass	637.3955 (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	C31H60NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	JDEBZTFTINOUJL-IZLXSDGUSA-N
InChI	InChI=1S/C31H60NO10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29(33 )39-24-27(42-30(34)22-4-2)25-40-43(37,38)41-26-28(32)31(35)36/h27-28H,3-26,32H2, 1-2H3,(H,35,36)(H,37,38)/t27-,28+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)