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	LMGL0301D5TW
Common Name	TG(18:4(9E,11E,13E,15E)/12:0/13:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl)-2-dodecanoyl-3-tridecanoyl-sn-glycerol
Synonyms	TG(43:4); TG(12:0_13:0_18:4)
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	TVCXSIKMTHLPSH-ZEHYVOHVSA-N
InChI	InChI=1S/C46H80O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-4 3(52-46(49)40-37-34-31-26-18-15-12-9-6-3)41-50-44(47)38-35-32-29-27-20-17-14-11- 8-5-2/h7,10,13,16,19,21-23,43H,4-6,8-9,11-12,14-15,17-18,20,24-42H2,1-3H3/b10-7+ ,16-13+,21-19+,23-22+/t43-/m0/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C=C/C=C/C=C/CC) =O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)