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	LMGL0304ACK4
Common Name	TG(P-20:0/14:1(9Z)/10:0)
Systematic Name	1-(1Z-eicosenyl)-2-(9Z-tetradecenoyl)-3-decanoyl-sn-glycerol
Synonyms	TG(P-44:1); TG(P-20:0_10:0_14:1)
Exact Mass	732.6632 (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	C47H88O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	NUJXGIDRUYJMCM-VUTXURMZSA-N
InChI	InChI=1S/C47H88O5/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-28-30-33-36-39-42-50-4 3-45(44-51-46(48)40-37-34-31-15-12-9-6-3)52-47(49)41-38-35-32-29-27-19-17-14-11- 8-5-2/h14,17,39,42,45H,4-13,15-16,18-38,40-41,43-44H2,1-3H3/b17-14-,42-39-/t45-/ m1/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)