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	LMGL030190YA
Common Name	TG(14:1(9Z)/11:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-(9Z-tetradecenoyl)-2-undecanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn- glycerol
Synonyms	TG(43:5); TG(11:0_14:1_18:4)
Exact Mass	726.5798 (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	C46H78O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	XVAHFBHMZTZBOQ-XQVKNSOHSA-N
InChI	InChI=1S/C46H78O6/c1-4-7-10-13-16-19-21-22-23-24-26-28-31-33-36-39-45(48)51-42-4 3(52-46(49)40-37-34-29-18-15-12-9-6-3)41-50-44(47)38-35-32-30-27-25-20-17-14-11- 8-5-2/h7,10,14,16-17,19,22-23,26,28,43H,4-6,8-9,11-13,15,18,20-21,24-25,27,29-42 H2,1-3H3/b10-7-,17-14-,19-16-,23-22-,28-26-/t43-/m1/s1
SMILES	C(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCC/C=C \CCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)