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	LMGP20049EGV
Common Name	PS(36:0/4:0)
Systematic Name	1-hexatriacontanoyl-2-butyryl-sn-glycero-3-phosphoserine
Synonyms	PS(40:0); PS(36:0/4:0)
Exact Mass	847.6302 (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	C46H90NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	YKXHFMHZODDRTR-QAZBPYKKSA-N
InChI	InChI=1S/C46H90NO10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24 -25-26-27-28-29-30-31-32-33-34-35-36-38-44(48)54-39-42(57-45(49)37-4-2)40-55-58( 52,53)56-41-43(47)46(50)51/h42-43H,3-41,47H2,1-2H3,(H,50,51)(H,52,53)/t42-,43+/m 1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)