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	LMGP04029AAD
Common Name	PG(O-14:0/13:0)
Systematic Name	1-tetradecyl-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(O-27:0); PG(O-14:0/13:0)
Exact Mass	638.4523 (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	C33H67O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	REDNKRRLNVDUFV-AJQTZOPKSA-N
InChI	InChI=1S/C33H67O9P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-39-29-32(30-41-43(37,38 )40-28-31(35)27-34)42-33(36)25-23-21-19-17-14-12-10-8-6-4-2/h31-32,34-35H,3-30H2 ,1-2H3,(H,37,38)/t31-,32+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)