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	LMGP04029AKT
Common Name	PG(O-16:1(9Z)/20:4(5Z,8Z,11Z,14Z))
Systematic Name	1-(9Z-hexadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'- sn-glycerol)
Synonyms	PG(O-36:5); PG(O-16:1/20:4)
Exact Mass	754.5149 (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	C42H75O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	RUFYSKAXJLSSID-ZLFKUXQNSA-N
InChI	InChI=1S/C42H75O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51 -41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8 -6-4-2/h11,13-14,16-17,19,21-22,26,28,40-41,43-44H,3-10,12,15,18,20,23-25,27,29- 39H2,1-2H3,(H,46,47)/b13-11-,16-14-,19-17-,22-21-,28-26-/t40-,41+/m0/s1
SMILES	[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COC CCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)