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	LMGL02049AA7
Common Name	DG(P-14:0/18:4(9E,11E,13E,15E)/0:0)
Systematic Name	1-(1Z-tetradecenyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycerol
Synonyms	DG(P-32:4); DG(P-14:0_18:4)
Exact Mass	544.4492 (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	C35H60O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1Z-alkenylacylglycerols [GL0204]
PubChem Compound ID (CID)	-
InChIKey	JRRVVIOXBOGISC-AJZCODKCSA-N
InChI	InChI=1S/C35H60O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)39-34(32- 36)33-38-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,17-18,29,31,34,36 H,3-4,6,8,10,12,14,16,19-28,30,32-33H2,1-2H3/b7-5+,11-9+,15-13+,18-17+,31-29-/t3 4-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)