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	LMGL0301FR8J
Common Name	TG(20:4(5E,8E,11E,14E)/11:0/12:0)
Systematic Name	1-(5E,8E,11E,14E-eicosatetraenoyl)-2-undecanoyl-3-dodecanoyl-sn-glycerol
Synonyms	TG(43:4); TG(11:0_12:0_20:4)
Exact Mass	728.5955 (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	C46H80O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	QUHYMBNPWKGHOY-QNZVNURHSA-N
InChI	InChI=1S/C46H80O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-28-31-33-36-39-45(48)5 1-42-43(52-46(49)40-37-34-29-18-15-12-9-6-3)41-50-44(47)38-35-32-30-27-17-14-11- 8-5-2/h16,19,21-22,24-25,28,31,43H,4-15,17-18,20,23,26-27,29-30,32-42H2,1-3H3/b1 9-16+,22-21+,25-24+,31-28+/t43-/m0/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCC CC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)