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	LMGL02019AQH
Common Name	DG(15:1(9Z)/12:0/0:0)
Systematic Name	1-(9Z-pentadecenoyl)-2-dodecanoyl-sn-glycerol
Synonyms	DG(27:1); DG(12:0_15:1)
Exact Mass	496.4128 (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	C30H56O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	XKXRALHISAOOFB-CKLWSYQGSA-N
InChI	InChI=1S/C30H56O5/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-29(32)34-27-28(26-31)35- 30(33)25-23-21-19-16-12-10-8-6-4-2/h11,13,28,31H,3-10,12,14-27H2,1-2H3/b13-11-/t 28-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)