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	LMGL0301G9BS
Common Name	TG(22:2(13Z,16Z)/10:0/10:0)
Systematic Name	1-(13Z,16Z-docosadienoyl)-2-decanoyl-3-decanoyl-sn-glycerol
Synonyms	TG(42:2); TG(10:0_10:0_22:2)
Exact Mass	718.6111 (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	C45H82O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	ODHBSQVIRFBIFR-CLUWHTRPSA-N
InChI	InChI=1S/C45H82O6/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-27-30-32-35-38-4 4(47)50-41-42(51-45(48)39-36-33-29-15-12-9-6-3)40-49-43(46)37-34-31-28-14-11-8-5 -2/h16-17,19-20,42H,4-15,18,21-41H2,1-3H3/b17-16-,20-19-/t42-/m0/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)