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	LMGL0301C4S7
Common Name	TG(18:2(9E,11E)/14:1(9Z)/10:0)
Systematic Name	1-(9E,11E-octadecadienoyl)-2-(9Z-tetradecenoyl)-3-decanoyl-sn-glycerol
Synonyms	TG(42:3); TG(10:0_14:1_18:2)
Exact Mass	716.5955 (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	C45H80O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	NVAQUIPARJFIQN-ZIVYKFPBSA-N
InChI	InChI=1S/C45H80O6/c1-4-7-10-13-16-18-20-21-22-23-25-26-29-32-35-38-44(47)50-41-4 2(40-49-43(46)37-34-31-28-15-12-9-6-3)51-45(48)39-36-33-30-27-24-19-17-14-11-8-5 -2/h14,17-18,20-22,42H,4-13,15-16,19,23-41H2,1-3H3/b17-14-,20-18+,22-21+/t42-/m0 /s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C/C=C/CCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)