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	LMGL03049AAN
Common Name	TG(P-14:0/10:0/17:2(9Z,12Z))
Systematic Name	2-decanoyl-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
Synonyms	TG(P-41:2); TG(P-14:0_10:0_17:2)
Exact Mass	688.6006 (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	C44H80O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	QVHZICHFWXZUAN-TXXVITRDSA-N
InChI	InChI=1S/C44H80O5/c1-4-7-10-13-16-18-20-22-23-24-26-29-31-34-37-43(45)48-41-42(4 9-44(46)38-35-32-28-15-12-9-6-3)40-47-39-36-33-30-27-25-21-19-17-14-11-8-5-2/h13 ,16,20,22,36,39,42H,4-12,14-15,17-19,21,23-35,37-38,40-41H2,1-3H3/b16-13-,22-20- ,39-36-/t42-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)