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	LMGL0304964G
Common Name	TG(P-18:1(9Z)/15:1(9Z)/13:0)
Systematic Name	1-(1Z,9Z-octadecadienyl)-2-(9Z-pentadecenoyl)-3-tridecanoyl-sn-glycerol
Synonyms	TG(P-46:2); TG(P-18:1_13:0_15:1)
Exact Mass	758.6788 (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	C49H90O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	KMANYZQASNQURD-RHOKZFDPSA-N
InChI	InChI=1S/C49H90O5/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-52-45-47(4 6-53-48(50)42-39-36-33-30-21-18-15-12-9-6-3)54-49(51)43-40-37-34-31-28-23-20-17- 14-11-8-5-2/h17,20,24-25,41,44,47H,4-16,18-19,21-23,26-40,42-43,45-46H2,1-3H3/b2 0-17-,25-24-,44-41-/t47-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCC C
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)