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3-Methoxysalicylic acid

PubChem CID: 70140

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Compound Synonyms 3-Methoxysalicylic acid, 2-Hydroxy-3-methoxybenzoic acid, 877-22-5, o-Vanillic acid, Benzoic acid, 2-hydroxy-3-methoxy-, Acide orthovanillique, m-Anisic acid, 2-hydroxy-, 3-Hydroxy-m-anisic acid, 2-Hydroxy-3-Methoxy Benzoic Acid, EINECS 212-888-9, UNII-3J31Y0E2IM, MFCD00002445, NSC 134533, NSC 408167, BRN 2209642, CHEBI:68496, 2-hydroxy-3-methoxy-benzoic acid, NSC-134533, NSC-408167, 3J31Y0E2IM, 3-methoxy-2-hydroxybenzoic acid, DTXSID20236566, 3-10-00-01363 (Beilstein Handbook Reference), SALICYLIC ACID, 3-METHOXY-, WLN: QVR BQ CO1, 3-Methoxysalicylicacid, 3-methoxysalicyclic acid, 3-methoxy-salicylic acid, Guaiacol-3-carboxylic Acid, SCHEMBL5458, 2-hydroxy-3-methoxybenzoate, CHEMBL450441, 3-methoxy-2-hydroxobenzoic acid, 3-methoxysalicylic acid (2-hydroxy-3-methoxybenzoic acid), DTXCID50159057, '3-methoxy-2-hydroxobenzoic acid, BBL027382, NSC134533, NSC408167, STL372636, AKOS000120843, CS-W017817, FH71354, 2-Hydroxy-3-methoxybenzoic acid, 97%, 3-Methoxysalicylic acid, o-Vanillic acid, AC-11840, AS-10831, SY014328, DB-021165, M1153, NS00014726, EN300-21507, F52710, Q27136978, Z104500498
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 12.0
Description 2-hydroxy-3-methoxybenzoic acid, also known as O-vanillic acid or O-vanillate, belongs to M-methoxybenzoic acids and derivatives class of compounds. Those are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. 2-hydroxy-3-methoxybenzoic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 2-hydroxy-3-methoxybenzoic acid can be found in evening primrose, which makes 2-hydroxy-3-methoxybenzoic acid a potential biomarker for the consumption of this food product.
Isotope Atom Count 0.0
Molecular Complexity 168.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P59534
Iupac Name 2-hydroxy-3-methoxybenzoic acid
Prediction Hob 1.0
Class Benzene and substituted derivatives
Xlogp 1.9
Superclass Benzenoids
Subclass Benzoic acids and derivatives
Molecular Formula C8H8O4
Prediction Swissadme 0.0
Inchi Key AUZQQIPZESHNMG-UHFFFAOYSA-N
Fcsp3 0.125
Rotatable Bond Count 2.0
State Solid
Synonyms 2-Hydroxy-3-methoxybenzoic acid, 3-Hydroxy-m-anisic acid, 3-Methoxysalicylic acid, Benzoic acid, 2-hydroxy-3-methoxy-, Benzoic acid, 2-hydroxy-3-methoxy- (9CI), Guaiacol-3-carboxylic acid, m-Anisic acid, 2-hydroxy-, o-Vanillic acid, O-Vanillic acid, O-Vanillate, 3-Methoxysalicylate, 2-Hydroxy-3-methoxybenzoate
Compound Name 3-Methoxysalicylic acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 168.042
Formal Charge 0.0
Monoisotopic Mass 168.042
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 168.15
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Esol -2.3427176
Inchi InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)
Smiles COC1=CC=CC(=C1O)C(=O)O
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent M-methoxybenzoic acids and derivatives

  • 1. Outgoing r'ship FOUND_IN to/from Abies Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Acrocomia Sclerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Alkanna Hirsutissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Amsinckia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Avrainvillea Nigricans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Buddleja Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Calea Megacephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cordyline Indivisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Corydalis Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Delphinium Campylocentrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Disepalum Plagioneurum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Drypetes Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Eremophila Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Grindelia Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Hakea Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Jasminum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Leucanthemum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Melaleuca Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Mentha Pulegiformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Oenothera Biennis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Persea Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Phegopteris Bukoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Picris Radicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Pinus Picea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Piper Aequale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Primula Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Rhododendron Ferrugineum (Plant) Rel Props:Source_db:npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Rodgersia Podophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Salvia Nubicola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Scapania Nemorea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Vallaris Solanacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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