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	LMGL0301GN89
Common Name	TG(20:5(5Z,8Z,11Z,14Z,17Z)/13:0/10:0)
Systematic Name	1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-tridecanoyl-3-decanoyl-sn-glycerol
Synonyms	TG(43:5); TG(10:0_13:0_20:5)
Exact Mass	726.5798 (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	C46H78O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	XPHIGDVYYDKBPJ-MSALOALWSA-N
InChI	InChI=1S/C46H78O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-28-30-33-36-39-45(48)5 1-42-43(41-50-44(47)38-35-32-29-15-12-9-6-3)52-46(49)40-37-34-31-27-19-17-14-11- 8-5-2/h7,10,16,18,21-22,24-25,28,30,43H,4-6,8-9,11-15,17,19-20,23,26-27,29,31-42 H2,1-3H3/b10-7-,18-16-,22-21-,25-24-,30-28-/t43-/m0/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C =C\CC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)