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	LMGL03049AAF
Common Name	TG(P-14:0/10:0/14:1(9Z))
Systematic Name	2-decanoyl-3-(9Z-tetradecenoyl)-sn-glycerol
Synonyms	TG(P-38:1); TG(P-14:0_10:0_14:1)
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	QBNQYLAJXMQLQL-HNGGKQRASA-N
InChI	InChI=1S/C41H76O5/c1-4-7-10-13-16-18-20-22-24-27-30-33-36-44-37-39(46-41(43)35-3 2-29-25-15-12-9-6-3)38-45-40(42)34-31-28-26-23-21-19-17-14-11-8-5-2/h14,17,33,36 ,39H,4-13,15-16,18-32,34-35,37-38H2,1-3H3/b17-14-,36-33-/t39-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(OC(CCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)