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	LMGL03013191
Common Name	TG(12:0/13:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-dodecanoyl-2-tridecanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
Synonyms	TG(43:4); TG(12:0_13:0_18:4)
Exact Mass	728.5955 (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	C46H80O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	ZGGFXAULMUKSGT-KISCDLBPSA-N
InChI	InChI=1S/C46H80O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-4 3(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11- 8-5-2/h7,10,16,19,22-23,25,28,43H,4-6,8-9,11-15,17-18,20-21,24,26-27,29-42H2,1-3 H3/b10-7-,19-16-,23-22-,28-25-/t43-/m1/s1
SMILES	C(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCC CC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 52 Rings 0 Aromatic Rings 0 Rotatable Bonds 41   van der Waals Molecular Volume 838.62 Topological Polar Surface Area 78.90 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 6   logP 14.44 Molar Refractivity 220.76