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	LMGP04029AJ8
Common Name	PG(O-16:1(9Z)/18:2(9E,11E))
Systematic Name	1-(9Z-hexadecenyl)-2-(9E,11E-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(O-34:3); PG(O-16:1/18:2)
Exact Mass	730.5149 (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	C40H75O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	XYGFWPLQBUDCEX-ACSNJPSOSA-N
InChI	InChI=1S/C40H75O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37 -48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2 /h13-17,19,38-39,41-42H,3-12,18,20-37H2,1-2H3,(H,44,45)/b15-13+,16-14-,19-17+/t3 8-,39+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C/C=C/CCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCC/C =C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)