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	LMGL0301ADLW
Common Name	TG(15:1(9Z)/18:4(9E,11E,13E,15E)/10:0)
Systematic Name	1-(9Z-pentadecenoyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-3-decanoyl-sn- glycerol
Synonyms	TG(43:5); TG(10:0_15:1_18:4)
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	SMJVSHXYXAYKRI-VUMCSSAUSA-N
InChI	InChI=1S/C46H78O6/c1-4-7-10-13-16-18-20-22-23-24-26-28-31-34-37-40-46(49)52-43(4 1-50-44(47)38-35-32-29-15-12-9-6-3)42-51-45(48)39-36-33-30-27-25-21-19-17-14-11- 8-5-2/h7,10,13,16-20,22-23,43H,4-6,8-9,11-12,14-15,21,24-42H2,1-3H3/b10-7+,16-13 +,19-17-,20-18+,23-22+/t43-/m0/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)COC(CCCCCCC/C=C\CCC CC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)