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	LMGL03049VVE
Common Name	TG(P-18:0/14:1(9Z)/14:1(9Z))
Systematic Name	1-(1Z-octadecenyl)-2-(9Z-tetradecenoyl)-3-(9Z-tetradecenoyl)-sn-glycerol
Synonyms	TG(P-46:2); TG(P-18:0_14:1_14:1)
Exact Mass	758.6788 (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	C49H90O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	MLGLXMWSLDKWSR-UILTYCAPSA-N
InChI	InChI=1S/C49H90O5/c1-4-7-10-13-16-19-22-23-24-25-26-29-32-35-38-41-44-52-45-47(5 4-49(51)43-40-37-34-31-28-21-18-15-12-9-6-3)46-53-48(50)42-39-36-33-30-27-20-17- 14-11-8-5-2/h14-15,17-18,41,44,47H,4-13,16,19-40,42-43,45-46H2,1-3H3/b17-14-,18- 15-,44-41-/t47-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)CO/C=C\CCCCCCCCCCCCCCC C
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)