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	LMGL030496RS
Common Name	TG(P-18:1(9Z)/12:0/12:0)
Systematic Name	1-(1Z,9Z-octadecadienyl)-2-dodecanoyl-3-dodecanoyl-sn-glycerol
Synonyms	TG(P-42:1); TG(P-18:1_12:0_12:0)
Exact Mass	704.6319 (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	C45H84O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	PCGUDHCKYYSCAL-VKRONGSLSA-N
InChI	InChI=1S/C45H84O5/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-31-34-37-40-48-41-43(5 0-45(47)39-36-33-30-27-18-15-12-9-6-3)42-49-44(46)38-35-32-29-26-17-14-11-8-5-2/ h21-22,37,40,43H,4-20,23-36,38-39,41-42H2,1-3H3/b22-21-,40-37-/t43-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)