CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 116.9 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)] |
|---|
COMPUTED DESCRIPTORS
| Molecular Weight | 114.06 g/mol |
|---|---|
| XLogP3 | 1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Exact Mass | 113.99530854 g/mol |
| Monoisotopic Mass | 113.99530854 g/mol |
| Topological Polar Surface Area | 80.3 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | -2 |
| Complexity | 108 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Fumarate(2-) is a C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-) It has a role as a metabolite, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a butenedioate and a C4-dicarboxylate. It is a conjugate base of a fumarate(1-).