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	LMGL03049F6E
Common Name	TG(P-16:0/16:1(7Z)/10:0)
Systematic Name	1-(1Z-hexadecenyl)-2-(7Z-hexadecenoyl)-3-decanoyl-sn-glycerol
Synonyms	TG(P-42:1); TG(P-16:0_10:0_16:1)
Exact Mass	704.6319 (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	C45H84O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	QITMYPGSVKMNSV-YMEKCCERSA-N
InChI	InChI=1S/C45H84O5/c1-4-7-10-13-16-18-20-22-24-26-28-31-34-37-40-48-41-43(42-49-4 4(46)38-35-32-29-15-12-9-6-3)50-45(47)39-36-33-30-27-25-23-21-19-17-14-11-8-5-2/ h23,25,37,40,43H,4-22,24,26-36,38-39,41-42H2,1-3H3/b25-23-,40-37-/t43-/m1/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\CCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)