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	LMGL030192R9
Common Name	TG(14:1(9Z)/18:3(6Z,9Z,12Z)/10:0)
Systematic Name	1-(9Z-tetradecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-decanoyl-sn-glycerol
Synonyms	TG(42:4); TG(10:0_14:1_18:3)
Exact Mass	714.5798 (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	C45H78O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	ILJSEHSTNQZSAW-IEQAWALASA-N
InChI	InChI=1S/C45H78O6/c1-4-7-10-13-16-18-20-21-22-23-25-27-30-33-36-39-45(48)51-42(4 0-49-43(46)37-34-31-28-15-12-9-6-3)41-50-44(47)38-35-32-29-26-24-19-17-14-11-8-5 -2/h14,16-18,21-22,25,27,42H,4-13,15,19-20,23-24,26,28-41H2,1-3H3/b17-14-,18-16- ,22-21-,27-25-/t42-/m0/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCC C)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)