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	LMGL03049KW0
Common Name	TG(P-16:1(11Z)/10:0/10:0)
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-decanoyl-3-decanoyl-sn-glycerol
Synonyms	TG(P-36:1); TG(P-16:1_10:0_10:0)
Exact Mass	620.5380 (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	C39H72O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	KGOJPQCTEVTTHN-XWQGDCKNSA-N
InChI	InChI=1S/C39H72O5/c1-4-7-10-13-16-17-18-19-20-21-22-25-28-31-34-42-35-37(44-39(4 1)33-30-27-24-15-12-9-6-3)36-43-38(40)32-29-26-23-14-11-8-5-2/h13,16,31,34,37H,4 -12,14-15,17-30,32-33,35-36H2,1-3H3/b16-13-,34-31-/t37-/m1/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)