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	LMGL03049A4C
Common Name	TG(P-14:0/17:2(9Z,12Z)/13:0)
Systematic Name	2-(9Z,12Z-heptadecadienoyl)-3-tridecanoyl-sn-glycerol
Synonyms	TG(P-44:2); TG(P-14:0_13:0_17:2)
Exact Mass	730.6475 (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	C47H86O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	XBWNGLBNVSFYHH-VHISPVHZSA-N
InChI	InChI=1S/C47H86O5/c1-4-7-10-13-16-19-22-24-25-26-29-32-35-38-41-47(49)52-45(43-5 0-42-39-36-33-30-27-23-20-17-14-11-8-5-2)44-51-46(48)40-37-34-31-28-21-18-15-12- 9-6-3/h13,16,22,24,39,42,45H,4-12,14-15,17-21,23,25-38,40-41,43-44H2,1-3H3/b16-1 3-,24-22-,42-39-/t45-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)