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	LMGL03049K1M
Common Name	TG(P-16:1(11Z)/12:0/10:0)
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-dodecanoyl-3-decanoyl-sn-glycerol
Synonyms	TG(P-38:1); TG(P-16:1_10:0_12:0)
Exact Mass	648.5693 (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	C41H76O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	CRWATDWNOMLYQP-CROHQJIBSA-N
InChI	InChI=1S/C41H76O5/c1-4-7-10-13-16-18-19-20-21-22-24-27-30-33-36-44-37-39(38-45-4 0(42)34-31-28-25-15-12-9-6-3)46-41(43)35-32-29-26-23-17-14-11-8-5-2/h13,16,33,36 ,39H,4-12,14-15,17-32,34-35,37-38H2,1-3H3/b16-13-,36-33-/t39-/m1/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)