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	LMGL02019FQR
Common Name	DG(12:0/0:0/18:1(17Z))
Systematic Name	1-dodecanoyl-3-(13Z-octadecenoyl)-sn-glycerol
Synonyms	DG(30:1); DG(12:0_18:1)
Exact Mass	538.4597 (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	C33H62O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	BBOVNABGWUCCDY-WJOKGBTCSA-N
InChI	InChI=1S/C33H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(36)38-30-31( 34)29-37-32(35)27-25-23-21-19-12-10-8-6-4-2/h3,31,34H,1,4-30H2,2H3/t31-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCCCCCC=C)[C@]([H])(O)COC(CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)