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Valeric acid

PubChem CID: 7991

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Compound Synonyms Valeric acid, PENTANOIC ACID, 109-52-4, n-Valeric acid, n-Pentanoic acid, Valerianic acid, 1-Butanecarboxylic acid, Propylacetic acid, Butanecarboxylic acid, pentoic acid, Kyselina valerova, VALERIC ACID, N-, Valeric acid, normal, Valeriansaeure, n-Pentanoate, FEMA No. 3101, Kyselina valerova [Czech], NSC 406833, HSDB 5390, n-Valerate, UNII-GZK92PJM7B, GZK92PJM7B, 1-pentanoic acid, EINECS 203-677-2, MFCD00004413, n-BuCOOH, BRN 0969454, DTXSID7021655, CHEBI:17418, AI3-08657, Pentanoic acid-1-13C, n-C4H9COOH, NSC-406833, CH3-[CH2]3-COOH, DTXCID801655, EC 203-677-2, 4-02-00-00868 (Beilstein Handbook Reference), NCGC00183281-01, C5:0, CH3-(CH2)3-COOH, VALERIC ACID (MART.), VALERIC ACID [MART.], CAS-109-52-4, SHF, VALPROIC ACID IMPURITY A (EP IMPURITY), VALPROIC ACID IMPURITY A [EP IMPURITY], Butane-1-carboxylic acid, pentoate, Valerianate, Valeriansaure, Butanecarboxylate, 1-pentanoate, 1ylv, Pentanoic Acid, Valproic Acid Imp. A (EP), Valeric Acid, Valproic Acid Impurity A, 1-Butanecarboxylate, Valeric acid normal, Valeric acid, 99%, Valeric acid, >=99%, bmse000345, Pentanoic acid Valeric acid, SCHEMBL5886, VALERIC ACID [FCC], WLN: QV4, VALERIC ACID [FHFI], N-VALERIC ACID [MI], MLS001066335, PENTANOIC ACID [HSDB], Pentanoic Acid (Valeric Acid), CHEMBL268736, GTPL1061, DTXSID70217623, Valeric acid ( Pentanoic acid ), Valeric acid, analytical standard, HMS2267A03, HY-N6056, Tox21_113414, Tox21_201561, Tox21_303030, FA 5:0, LMFA01010005, NSC406833, STL169350, Valeric acid, >=99%, FCC, FG, AKOS000118960, DB02406, FV34914, NCGC00183281-02, NCGC00183281-03, NCGC00256597-01, NCGC00259110-01, BS-42203, DA-76713, FA179604, SMR000471834, CS-0032261, NS00003555, V0003, EN300-19254, Valeric acid, pharmaceutical impurity standard, C00803, SBI-0653906.0001, Q407796, doi:10.14272/NQPDZGIKBAWPEJ-UHFFFAOYSA-N.1, F2191-0105, Z104473312, InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7, 203-677-2, 67291-18-3
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Branched fatty acids, Unsaturated fatty acids
Deep Smiles CCCCC=O)O
Heavy Atom Count 7.0
Classyfire Class Fatty acyls
Description Minor constituent of biological systems e.g. yeast fat, some plant oilsand is also present in blue cheeses, wines, apple, banana, morello cherry, cooked shrimp, scallop, roasted peanut, roasted filberts and other foodstuffs. Flavouring agent. Pentanoic acid is found in many foods, some of which are red raspberry, pepper (c. frutescens), tea, and fats and oils.
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 59.1
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P22309, Q08AH1, Q6P461, Q08AH3, Q68CK6, Q53FZ2, Q6NUN0, P0C7M7, Q969S8, P63092
Iupac Name pentanoic acid
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.4
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Gsk 4 400 Rule True
Molecular Formula C5H10O2
Prediction Swissadme 0.0
Inchi Key NQPDZGIKBAWPEJ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -0.623
Rotatable Bond Count 3.0
State Liquid
Logd 0.978
Synonyms 1-Butanecarboxylate, 1-Butanecarboxylic acid, 1-Pentanoate, 1-Pentanoic acid, Butanecarboxylate, Butanecarboxylic acid, CH3-[CH2]3-COOH, FEMA 3101, Kyselina valerova, N-BuCOOH, N-C4H9COOH, n-Pentanoate, n-Pentanoic acid, n-Valerate, n-Valeric acid, Pentanoate, Pentoate, Pentoic acid, Valerate, Valerate, normal, Valerianate, Valerianic acid, Valeriansaeure, Valeriansaure, Valeric acid, Valeric acid normal, Valeric acid, normal, N-Pentanoate, N-Pentanoic acid, N-Valeric acid, Pentanoic acid, Propylacetic acid, N-Valerate, Propylacetate, N-Pentanoic acid, ammonium salt, N-Pentanoic acid, potassium salt, N-Pentanoic acid, sodium salt, N-Pentanoic acid, zinc salt, N-Pentanoic acid, maganese (+2) salt, N-Pentanoic acid, 11C-labeled, Lithium pentanoate, N-Pentanoic acid, 11C-labeled sodium salt, n-valeric acid, pentanoic acid, valeric acid, valeric acid
Substituent Name Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CC(=O)O
Compound Name Valeric acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 102.068
Formal Charge 0.0
Monoisotopic Mass 102.068
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 102.13
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -1.1509245999999997
Inchi InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
Smiles CCCCC(=O)O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Straight chain fatty acids
Np Classifier Superclass Fatty Acids and Conjugates

  • 1. Outgoing r'ship FOUND_IN to/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Aquilaria Agallocha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699008
  • 8. Outgoing r'ship FOUND_IN to/from Araucaria Cunninghamii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701065
  • 9. Outgoing r'ship FOUND_IN to/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060403
  • 12. Outgoing r'ship FOUND_IN to/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604
  • 13. Outgoing r'ship FOUND_IN to/from Calotropis Procera (Plant) Rel Props:Reference:ISBN:9770972795006
  • 14. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304
  • 16. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409
  • 18. Outgoing r'ship FOUND_IN to/from Cistus Creticus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698549
  • 19. Outgoing r'ship FOUND_IN to/from Eschweilera Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Eucalyptus Cladocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Euryale Ferox (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1595165
  • 22. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Reference:ISBN:9788185042053
  • 23. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700609
  • 24. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:fooddb_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310
  • 28. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 29. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643338
  • 31. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Limnophila Roxburghii (Plant) Rel Props:Reference:ISBN:9788185042084
  • 33. Outgoing r'ship FOUND_IN to/from Limnophila Rugosa (Plant) Rel Props:Reference:ISBN:9788185042084
  • 34. Outgoing r'ship FOUND_IN to/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9699345
  • 37. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Momordica Charantia (Plant) Rel Props:Reference:ISBN:9788172362461
  • 39. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Pachira Aquatica (Plant) Rel Props:Reference:ISBN:9788185042114
  • 45. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128
  • 46. Outgoing r'ship FOUND_IN to/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Source_db:fooddb_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Persicaria Hydropiper (Plant) Rel Props:Source_db:cmaup_ingredients
  • 49. Outgoing r'ship FOUND_IN to/from Persicaria Maculosa (Plant) Rel Props:Reference:ISBN:9788185042114
  • 50. Outgoing r'ship FOUND_IN to/from Podocarpus Elongata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
  • 52. Outgoing r'ship FOUND_IN to/from Polygonum Aviculare (Plant) Rel Props:Reference:ISBN:9788185042114
  • 53. Outgoing r'ship FOUND_IN to/from Polygonum Hydropiper (Plant) Rel Props:Source_db:npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 55. Outgoing r'ship FOUND_IN to/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 56. Outgoing r'ship FOUND_IN to/from Rhododendron Mucronulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 57. Outgoing r'ship FOUND_IN to/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644047
  • 59. Outgoing r'ship FOUND_IN to/from Salvadora Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 60. Outgoing r'ship FOUND_IN to/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all
  • 61. Outgoing r'ship FOUND_IN to/from Sambucus Wightiana (Plant) Rel Props:Reference:ISBN:9788172363093
  • 62. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 63. Outgoing r'ship FOUND_IN to/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1269
  • 64. Outgoing r'ship FOUND_IN to/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all
  • 65. Outgoing r'ship FOUND_IN to/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 66. Outgoing r'ship FOUND_IN to/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 67. Outgoing r'ship FOUND_IN to/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 68. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Reference:Standardization of Single Drugs of Unani Medicine Part - V
  • 69. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 70. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 71. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625
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