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	LMGL03049M04
Common Name	TG(P-16:1(11Z)/18:4(9E,11E,13E,15E)/11:0)
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-3-undecanoyl- sn-glycerol
Synonyms	TG(P-45:5); TG(P-16:1_11:0_18:4)
Exact Mass	738.6162 (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	C48H82O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	VSHQOJLYZDERNF-PUSSULBPSA-N
InChI	InChI=1S/C48H82O5/c1-4-7-10-13-16-19-21-23-25-26-28-30-33-36-39-42-48(50)53-46(4 5-52-47(49)41-38-35-32-18-15-12-9-6-3)44-51-43-40-37-34-31-29-27-24-22-20-17-14- 11-8-5-2/h7,10,13-14,16-17,19,21,23,25,40,43,46H,4-6,8-9,11-12,15,18,20,22,24,26 -39,41-42,44-45H2,1-3H3/b10-7+,16-13+,17-14-,21-19+,25-23+,43-40-/t46-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)CO/C=C\CCCCCCCC/C= C\CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)