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	LMGL030491RW
Common Name	TG(P-18:1(11Z)/17:2(9Z,12Z)/12:0)
Systematic Name	1-(1Z,11Z-octadecadienyl)-2-(9Z,12Z-heptadecadienoyl)-3-dodecanoyl-sn-glycerol
Synonyms	TG(P-47:3); TG(P-18:1_12:0_17:2)
Exact Mass	770.6788 (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	C50H90O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	XLDFZHHIJUAJMR-DBRYOCKMSA-N
InChI	InChI=1S/C50H90O5/c1-4-7-10-13-16-19-21-23-25-26-28-30-33-36-39-42-45-53-46-48(4 7-54-49(51)43-40-37-34-31-18-15-12-9-6-3)55-50(52)44-41-38-35-32-29-27-24-22-20- 17-14-11-8-5-2/h14,17,19,21-22,24,42,45,48H,4-13,15-16,18,20,23,25-41,43-44,46-4 7H2,1-3H3/b17-14-,21-19-,24-22-,45-42-/t48-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)CO/C=C\CCCCCCCC/C=C\C CCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)