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	LMGP03019EHY
Common Name	PS(26:0/26:0)
Systematic Name	1-2-di-hexacosanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(52:0); PS(26:0/26:0)
Exact Mass	1015.8180 (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	C58H114NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	FKWQFIPOZNSHOG-OMUYKDLESA-N
InChI	InChI=1S/C58H114NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41 -43-45-47-49-56(60)66-51-54(52-67-70(64,65)68-53-55(59)58(62)63)69-57(61)50-48-4 6-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h54-55H,3-53,59H 2,1-2H3,(H,62,63)(H,64,65)/t54-,55+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC CCCCCCCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)