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	LMGL030498WS
Common Name	TG(P-18:1(9Z)/18:4(9E,11E,13E,15E)/11:0)
Systematic Name	1-(1Z,9Z-octadecadienyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-3-undecanoyl-sn- glycerol
Synonyms	TG(P-47:5); TG(P-18:1_11:0_18:4)
Exact Mass	766.6475 (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	C50H86O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	ICHOZACZNWXFIJ-BCJPKKKZSA-N
InChI	InChI=1S/C50H86O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-45-53-46-48(4 7-54-49(51)43-40-37-34-18-15-12-9-6-3)55-50(52)44-41-38-35-32-30-28-26-24-22-20- 17-14-11-8-5-2/h8,11,14,17,20,22-26,42,45,48H,4-7,9-10,12-13,15-16,18-19,21,27-4 1,43-44,46-47H2,1-3H3/b11-8+,17-14+,22-20+,25-23-,26-24+,45-42-/t48-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)CO/C=C\CCCCCC/C=C\ CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)