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	LMGL02019B9W
Common Name	DG(18:3(9Z,12Z,15Z)/14:1(9Z)/0:0)
Systematic Name	1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z-tetradecenoyl)-sn-glycerol
Synonyms	DG(32:4); DG(14:1_18:3)
Exact Mass	560.4441 (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	C35H60O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	HRKVGHDLVUYVQB-UKRSEQBJSA-N
InChI	InChI=1S/C35H60O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33( 31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,33,36H,3-4,6, 8-9,14-15,18-32H2,1-2H3/b7-5-,12-10-,13-11-,17-16-/t33-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)