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	LMGL03049AU2
Common Name	TG(P-14:0/16:1(7Z)/11:0)
Systematic Name	2-(7Z-hexadecenoyl)-3-undecanoyl-sn-glycerol
Synonyms	TG(P-41:1); TG(P-14:0_11:0_16:1)
Exact Mass	690.6162 (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	C44H82O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	BXKJALNXELZGQH-XXSVWPGZSA-N
InChI	InChI=1S/C44H82O5/c1-4-7-10-13-16-19-21-23-24-26-29-32-35-38-44(46)49-42(41-48-4 3(45)37-34-31-28-18-15-12-9-6-3)40-47-39-36-33-30-27-25-22-20-17-14-11-8-5-2/h23 -24,36,39,42H,4-22,25-35,37-38,40-41H2,1-3H3/b24-23-,39-36-/t42-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\CCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)