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	LMGL03049IOB
Common Name	TG(P-16:0/20:4(6E,8Z,11Z,14Z)/10:0)
Systematic Name	1-(1Z-hexadecenyl)-2-(6E,8Z,11Z,14Z-eicosatetraenoyl)-3-decanoyl-sn-glycerol
Synonyms	TG(P-46:4); TG(P-16:0_10:0_20:4)
Exact Mass	754.6475 (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	C49H86O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	RDQABDPLXGZKPZ-WFMDZACOSA-N
InChI	InChI=1S/C49H86O5/c1-4-7-10-13-16-18-20-22-24-25-26-27-29-31-34-37-40-43-49(51)5 4-47(46-53-48(50)42-39-36-33-15-12-9-6-3)45-52-44-41-38-35-32-30-28-23-21-19-17- 14-11-8-5-2/h16,18,22,24,26-27,29,31,41,44,47H,4-15,17,19-21,23,25,28,30,32-40,4 2-43,45-46H2,1-3H3/b18-16-,24-22-,27-26-,31-29+,44-41-/t47-/m1/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCCCC CCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)