3-Hydroxyanthranilic Acid
PubChem CID: 86
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| Compound Synonyms | 2-Amino-3-hydroxybenzoic acid, 3-Hydroxyanthranilic acid, 548-93-6, 3-Oxyanthranilic acid, 3-hydroxyanthranilate, 2-AMINO-3-HYDROXY-BENZOIC ACID, Anthranilic acid, 3-hydroxy-, Benzoic acid, 2-amino-3-hydroxy-, 3-Ohaa, 3-Hydroxy-anthranilsaeure, 3-oh-anthranilic acid, 3-Hydroxy-anthranilsaeure [German], 3-hydroxy-anthranilate, CCRIS 4427, HSDB 4040, UNII-1UQB1BT4OT, 3-Oxyanthranilate, EINECS 208-962-5, MFCD00007700, 3-hydroxanthranilate, NSC 522891, BRN 0973356, CHEBI:15793, AI3-52837, 3-hydroxyantranilic acid, 3-Hydroxy anthranilic acid, 1UQB1BT4OT, 3-Hydroxy-2-aminobenzoate, 3-hydroxy-Anthranilic acid, NSC-522891, 2-amino-3-hydroxy-Benzoate, 3-Hydroxy-2-aminobenzoic acid, DTXSID40203290, 4-14-00-02071 (Beilstein Handbook Reference), 2-AMINO-3-HYDROXY-BENZOIC ACID [HSDB], 3 Hydroxyanthranilic Acid, Acid, 3-Hydroxyanthranilic, 1u1w, WLN: ZR BQ FVQ, bmse000321, Oprea1_735317, SCHEMBL88229, MLS001066415, 3-HAA, 3-HANA, CHEMBL445304, 3-Hydroxyanthranilic acid, 97%, ACon1_002137, DTXCID40125781, 2-Aminobenzoic acid, 3-hydroxy-, HMS2231F22, HMS3373P15, ALBB-024973, HY-W001171R, 2-AMINO-3-HYDROXYBENZOICACID, 3-Hydroxyanthranilic acid (Standard), NSC522891, s3355, STK894860, AKOS015856349, Anthranilic acid, 3-hydroxy- (8CI), CS-W001171, DB03644, FH66789, GS-4375, HY-W001171, SB76097, NCGC00179794-01, AC-23861, PD006740, SMR000471838, SY030553, DB-023057, A0316, NS00014716, EN300-98786, C00632, Benzoic acid, 2-amino-3-hydroxy-, hydrochloride, Q2823213, 6B30EFED-FCCC-46EA-A7A4-40DDB1804913, BRD-K27265817-001-01-4, Z1255485352 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)cccccc6N))O |
| Heavy Atom Count | 11.0 |
| Pathway Kegg Map Id | map00380 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from Brassica oleracea (cauliflower) 3-Hydroxyanthranilic acid is an intermediate in the metabolism of tryptophan., An oxidation product of tryptophan metabolism. It may be a free radical scavenger and a carcinogen. 3-Hydroxyanthranilic acid is found in brassicas. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P46952 |
| Uniprot Id | Q16719, P46952, P04040, Q9Y5R4, Q6P1Q9, Q8TCB7, O43709, O75164, Q16236, Q9BHT9, P03070, P9WMR3, P9WHJ3, P11413, Q9UNA4, Q9UBT6, O89049, O75874, O94925, Q9NUW8, P55210, P55212, P55211 |
| Iupac Name | 2-amino-3-hydroxybenzoic acid |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.9 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H7NO3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WJXSWCUQABXPFS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 2-amino-3-Hydroxy-benzoate, 2-amino-3-Hydroxy-benzoic acid, 2-Amino-3-hydroxybenzoate, 2-amino-3-Hydroxybenzoic acid, 3-Hydroxanthranilate, 3-Hydroxy-2-aminobenzoate, 3-Hydroxy-2-aminobenzoic acid, 3-Hydroxy-anthranilate, 3-Hydroxy-anthranilic acid, 3-Hydroxy-anthranilsaeure, 3-Hydroxyanthranilate, 3-Hydroxyanthranilic acid, 3-Hydroxyantranilic acid, 3-OH-Anthranilic acid, 3-Ohaa, 3-Oxyanthranilate, 3-Oxyanthranilic acid, 2-Amino-3-hydroxy-benzoic acid, 2-Amino-3-hydroxybenzoic acid, 2-Amino-3-hydroxy-benzoate, 3 Hydroxyanthranilic acid, Acid, 3-hydroxyanthranilic, 2-amino-3-hydroxybenzoic acid |
| Substituent Name | Hydroxybenzoic acid, Aminobenzoic acid or derivatives, Aminobenzoic acid, Benzoic acid, Substituted aniline, Benzyl alcohol, Benzoyl, Aminophenol, Phenol, Aniline, Primary aromatic amine, Vinylogous amide, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Primary amine, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)O, cN, cO |
| Compound Name | 3-Hydroxyanthranilic Acid |
| Kingdom | Organic compounds |
| Exact Mass | 153.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 153.043 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 153.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) |
| Smiles | C1=CC(=C(C(=C1)O)N)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxybenzoic acid derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729