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	LMGP04039AAA
Common Name	PG(P-16:0/10:0)
Systematic Name	1-(1Z-hexadecenyl)-2-decanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(P-26:0); PG(P-16:0/10:0)
Exact Mass	622.4210 (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	C32H63O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	KIXXALHKALURQW-QYJAIOJNSA-N
InChI	InChI=1S/C32H63O9P/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-38-28-31(29-40-42 (36,37)39-27-30(34)26-33)41-32(35)24-22-20-18-10-8-6-4-2/h23,25,30-31,33-34H,3-2 2,24,26-29H2,1-2H3,(H,36,37)/b25-23-/t30-,31+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)