CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 191.96 Ų [M+Na]+ [CCS Type: DT, Method: stepped-field] |
|---|
COMPUTED DESCRIPTORS
| Molecular Weight | 388.4 g/mol |
|---|---|
| XLogP3 | -1.6 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 8 |
| Exact Mass | 388.13694696 g/mol |
| Monoisotopic Mass | 388.13694696 g/mol |
| Topological Polar Surface Area | 152 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 576 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 8 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
(-)-secologanin is an iridoid monoterpenoid that is acetaldehyde in which on of the hydrogens of the methyl group has been replaced by a 2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-4-yl group which is substituted at positions 3 and 5 by a vinyl and a methoxycarbonyl group, respectively (the 2S,3R,4S stereoisomer). It has a role as a plant metabolite. It is a beta-D-glucoside, a methyl ester, an aldehyde, an enoate ester, a secoiridoid glycoside and a member of pyrans.