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	LMGL03049A10
Common Name	TG(P-14:0/17:1(9Z)/12:0)
Systematic Name	2-(9Z-heptadecenoyl)-3-dodecanoyl-sn-glycerol
Synonyms	TG(P-43:1); TG(P-14:0_12:0_17:1)
Exact Mass	718.6475 (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	C46H86O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	ABVNVFKECVPSEF-CWAUFYOVSA-N
InChI	InChI=1S/C46H86O5/c1-4-7-10-13-16-19-21-23-24-25-28-31-34-37-40-46(48)51-44(43-5 0-45(47)39-36-33-30-27-18-15-12-9-6-3)42-49-41-38-35-32-29-26-22-20-17-14-11-8-5 -2/h21,23,38,41,44H,4-20,22,24-37,39-40,42-43H2,1-3H3/b23-21-,41-38-/t44-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)