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	LMGL03029AAT
Common Name	TG(O-14:0/10:0/18:1(4E))
Systematic Name	1-tetradecyl-2-decanoyl-3-(4E-octadecenoyl)-sn-glycerol
Synonyms	TG(O-42:1); TG(O-14:0_10:0_18:1)
Exact Mass	706.6475 (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	C45H86O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	MRKVJKBPXLQISB-RZZUVQAQSA-N
InChI	InChI=1S/C45H86O5/c1-4-7-10-13-16-18-20-22-23-24-25-27-30-32-35-38-44(46)49-42-4 3(50-45(47)39-36-33-29-15-12-9-6-3)41-48-40-37-34-31-28-26-21-19-17-14-11-8-5-2/ h30,32,43H,4-29,31,33-42H2,1-3H3/b32-30+/t43-/m1/s1
SMILES	C(OC(=O)CC/C=C/CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)