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	LMGL03049AMQ
Common Name	TG(P-14:0/14:1(9Z)/18:4(9E,11E,13E,15E))
Systematic Name	2-(9Z-tetradecenoyl)-3-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycerol
Synonyms	TG(P-46:5); TG(P-14:0_14:1_18:4)
Exact Mass	752.6319 (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	C49H84O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	RAFIMIZOJJXNOJ-RKKHWPAESA-N
InChI	InChI=1S/C49H84O5/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-48(50)53-46-4 7(45-52-44-41-38-35-32-29-23-20-17-14-11-8-5-2)54-49(51)43-40-37-34-31-27-21-18- 15-12-9-6-3/h7,10,13,15-16,18-19,22,24-25,41,44,47H,4-6,8-9,11-12,14,17,20-21,23 ,26-40,42-43,45-46H2,1-3H3/b10-7+,16-13+,18-15-,22-19+,25-24+,44-41-/t47-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)CO/C=C\CCCCC CCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)