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	LMGL02019FUY
Common Name	DG(14:0/0:0/13:0)
Systematic Name	1-tetradecanoyl-3-tridecanoyl-sn-glycerol
Synonyms	DG(27:0); DG(13:0_14:0)
Exact Mass	498.4284 (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	C30H58O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	ZGCRXFDGBFNUKE-NDEPHWFRSA-N
InChI	InChI=1S/C30H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-28(31)26-34-29( 32)24-22-20-18-16-14-12-10-8-6-4-2/h28,31H,3-27H2,1-2H3/t28-/m0/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(O)COC(CCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)