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	LMGP04029AGW
Common Name	PG(O-16:0/29:0)
Systematic Name	1-hexadecyl-2-nonacosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(O-45:0); PG(O-16:0/29:0)
Exact Mass	890.7340 (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	C51H103O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	ZXNLAXYYVADEJM-LOYCUKJKSA-N
InChI	InChI=1S/C51H103O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-3 1-33-35-37-39-41-43-51(54)60-50(48-59-61(55,56)58-46-49(53)45-52)47-57-44-42-40- 38-36-34-32-18-16-14-12-10-8-6-4-2/h49-50,52-53H,3-48H2,1-2H3,(H,55,56)/t49-,50+ /m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCC CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)