Methyl-o-D-galacturonate
PubChem CID: 86346375
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| Compound Synonyms | Methyl-o-D-galacturonate, Methyl D-galacturonate, D-Galacturonic acid, methyl ester, Methyl o-D-galacturonate, methyl galacturonate, Galacturonic acid, methyl ester, D-, UNII-X890382180, X890382180, (2S,3R,4S,5R)-Methyl 2,3,4,5-tetrahydroxy-6-oxohexanoate, SCHEMBL933475, UNSKAUSCLTVFGO-KCDKBNATSA-N, AKOS024462685, HY-W142936, CS-0204967, Q27896753, (2S,3R,4S,5R)-Methyl2,3,4,5-tetrahydroxy-6-oxohexanoate, METHYL (2S,3R,4S,5R)-2,3,4,5-TETRAHYDROXY-6-OXOHEXANOATE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Monosaccharides |
| Deep Smiles | COC=O)[C@H][C@@H][C@@H][C@H]C=O))O))O))O))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O7 |
| Inchi Key | UNSKAUSCLTVFGO-KCDKBNATSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | methyl d-galacturonate |
| Esol Class | Highly soluble |
| Functional Groups | CC=O, CO, COC(C)=O |
| Compound Name | Methyl-o-D-galacturonate |
| Exact Mass | 208.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 208.17 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h2-6,9-12H,1H3/t3-,4+,5+,6-/m0/s1 |
| Smiles | COC(=O)[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Lagenaria Siceraria (Plant) Rel Props:Reference:ISBN:9770972795006