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	LMGL03019CEF
Common Name	TG(10:0/18:4(9E,11E,13E,15E)/12:0)
Systematic Name	1-decanoyl-2-(9E,11E,13E,15E-octadecatetraenoyl)-3-dodecanoyl-sn-glycerol
Synonyms	TG(40:4); TG(10:0_12:0_18:4)
Exact Mass	686.5485 (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	C43H74O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	LCHSPTZGQSSTBZ-XECONWITSA-N
InChI	InChI=1S/C43H74O6/c1-4-7-10-13-16-18-19-20-21-22-23-25-28-31-34-37-43(46)49-40(3 8-47-41(44)35-32-29-26-15-12-9-6-3)39-48-42(45)36-33-30-27-24-17-14-11-8-5-2/h7, 10,13,16,18-21,40H,4-6,8-9,11-12,14-15,17,22-39H2,1-3H3/b10-7+,16-13+,19-18+,21- 20+/t40-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)