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	LMGL0304ASEL
Common Name	TG(P-22:0/13:0/10:0)
Systematic Name	1-(1Z-docosenyl)-2-tridecanoyl-3-decanoyl-sn-glycerol
Synonyms	TG(P-45:0); TG(P-22:0_10:0_13:0)
Exact Mass	748.6945 (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	C48H92O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	NNODIBAFFXEBFE-OENHAXBHSA-N
InChI	InChI=1S/C48H92O5/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-28-29-31-34-37-40-4 3-51-44-46(45-52-47(49)41-38-35-32-15-12-9-6-3)53-48(50)42-39-36-33-30-19-17-14- 11-8-5-2/h40,43,46H,4-39,41-42,44-45H2,1-3H3/b43-40-/t46-/m1/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)