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	LMGL03019AA7
Common Name	TG(10:0/10:0/18:4(9E,11E,13E,15E))
Systematic Name	1,2-di-decanoyl-3-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycerol
Synonyms	TG(38:4); TG(10:0_10:0_18:4)
Exact Mass	658.5172 (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	C41H70O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	RSAXDZSTUIBYBY-JEFKBCDJSA-N
InChI	InChI=1S/C41H70O6/c1-4-7-10-13-16-17-18-19-20-21-22-23-26-28-31-34-40(43)46-37-3 8(47-41(44)35-32-29-25-15-12-9-6-3)36-45-39(42)33-30-27-24-14-11-8-5-2/h7,10,13, 16-20,38H,4-6,8-9,11-12,14-15,21-37H2,1-3H3/b10-7+,16-13+,18-17+,20-19+/t38-/m1/ s1
SMILES	C(OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)