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	LMGL03049ASZ
Common Name	TG(P-14:0/16:0/16:1(7Z))
Systematic Name	2-hexadecanoyl-3-(7Z-hexadecenoyl)-sn-glycerol
Synonyms	TG(P-46:1); TG(P-14:0_16:0_16:1)
Exact Mass	760.6945 (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	C49H92O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	XDPJEROMELPQCB-CZSYADSWSA-N
InChI	InChI=1S/C49H92O5/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-48(50)53-46-47(45-5 2-44-41-38-35-32-29-24-21-18-15-12-9-6-3)54-49(51)43-40-37-34-31-28-26-23-20-17- 14-11-8-5-2/h25,27,41,44,47H,4-24,26,28-40,42-43,45-46H2,1-3H3/b27-25-,44-41-/t4 7-/m1/s1
SMILES	C(OC(=O)CCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)