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	LMGP04029AUF
Common Name	PG(O-20:0/24:0)
Systematic Name	1-eicosyl-2-tetracosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(O-44:0); PG(O-20:0/24:0)
Exact Mass	876.7183 (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	C50H101O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	NNZJIAWTHJPEFS-NXWRKTHKSA-N
InChI	InChI=1S/C50H101O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-4 0-42-50(53)59-49(47-58-60(54,55)57-45-48(52)44-51)46-56-43-41-39-37-35-33-31-29- 27-22-20-18-16-14-12-10-8-6-4-2/h48-49,51-52H,3-47H2,1-2H3,(H,54,55)/t48-,49+/m0 /s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCC CCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)