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	LMGP10029ACI
Common Name	PA(O-14:0/37:0)
Systematic Name	1-tetradecyl-2-heptatriacontanoyl-sn-glycero-3-phosphate
Synonyms	PA(O-51:0); PA(O-14:0/37:0)
Exact Mass	900.7911 (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	C54H109O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	NXRWITVKUOXDRA-IONAWPRUSA-N
InChI	InChI=1S/C54H109O7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-3 0-31-32-33-34-35-36-37-38-39-41-43-45-47-49-54(55)61-53(52-60-62(56,57)58)51-59- 50-48-46-44-42-40-16-14-12-10-8-6-4-2/h53H,3-52H2,1-2H3,(H2,56,57,58)/t53-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCC CC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)