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Showing NP-Card for Acetic acid (NP0000174)

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Record Information
Version2.0
Created at2005-11-16 15:48:42 UTC
Updated at2022-01-19 18:42:57 UTC
NP-MRD IDNP0000174
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetic acid
DescriptionAcetic acid is a two-carbon, straight-chain fatty acid. It is the smallest short-chain fatty acid (SCFA) and one of the simplest carboxylic acids. Is an acidic, colourless liquid and is the main component in vinegar. Acetic acid has a sour taste and pungent smell. It is an important chemical reagent and industrial chemical that is used in the production of plastic soft drink bottles, photographic film; and polyvinyl acetate for wood glue, as well as many synthetic fibres and fabrics. In households diluted acetic acid is often used as a cleaning agent. In the food industry acetic acid is used as an acidity regulator. Acetic acid is found in all organisms, from bacteria to plants to humans. The acetyl group, derived from acetic acid, is fundamental to the biochemistry of virtually all forms of life. When bound to coenzyme A (to form acetylCoA) it is central to the metabolism of carbohydrates and fats. However, the concentration of free acetic acid in cells is kept at a low level to avoid disrupting the control of the pH of the cell contents. Acetic acid is produced and excreted in large amounts by certain acetic acid bacteria, notably the Acetobacter genus and Clostridium acetobutylicum. These bacteria are found universally in foodstuffs, water, and soil. Due to their widespread presence on fruit, acetic acid is produced naturally as fruits and many other sugar-rich foods spoil. Several species of anaerobic bacteria, including members of the genus Clostridium and Acetobacterium can convert sugars to acetic acid directly. However, Clostridium bacteria are less acid-tolerant than Acetobacter. Even the most acid-tolerant Clostridium strains can produce acetic acid in concentrations of only a few per cent, compared to Acetobacter strains that can produce acetic acid in concentrations up to 20%. Acetic acid is also a component of the vaginal lubrication of humans and other primates, where it appears to serve as a mild antibacterial agent. Acetic acid can be found in other biofluids such as urine at low concentrations. Urinary acetic acid is produced by bacteria such as Escherichia coli, Pseudomonas aeruginosa, Klebsiella pneumonia, Enterobacter, Acinetobacter, Proteus mirabilis, Citrobacter frundii, Enterococcus faecalis, Streptococcus group B, Staphylococcus saprophyticus (PMID: 22292465 ). Acetic acid concentrations greater than 30 uM/mM creatinine in the urine can indicate a urinary tract infection, which typically suggests the presence of E. Coli or Klebshiella pneumonia in the urinary tract. (PMID: 24909875 ) Acetic acid is also produced by other bacteria such as Akkermansia, Bacteroidetes, Bifidobacterium, Prevotella and Ruminococcus (PMID: 20444704 ; PMID: 22292465 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000174 (Acetic acid)


  Mrv1652303182019222D          

  4  3  0  0  0  0            999 V2000
   -0.0074   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
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3D MOL for NP0000174 (Acetic acid)

HMDB0000042
     RDKit          3D
Acetic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.8628   -0.1331    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.4946   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    1.6760   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.2845    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -0.0792   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.4429    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -1.1957    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.9209   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
M  END
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3D SDF for NP0000174 (Acetic acid)


  Mrv1652303182019222D          

  4  3  0  0  0  0            999 V2000
   -0.0074   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

> <INCHI_KEY>
QTBSBXVTEAMEQO-UHFFFAOYSA-N

> <FORMULA>
C2H4O2

> <MOLECULAR_WEIGHT>
60.052

> <EXACT_MASS>
60.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.338057886014139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
12.643699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0000174 (Acetic acid)

HMDB0000042
     RDKit          3D
Acetic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.8628   -0.1331    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.4946   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    1.6760   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.2845    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -0.0792   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.4429    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -1.1957    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.9209   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
M  END
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PDB for NP0000174 (Acetic acid)

HEADER    PROTEIN                                 18-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.014  -0.451   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -1.197   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.018   1.245   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.334  -1.245   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for NP0000174 (Acetic acid)

COMPND    HMDB0000042
HETATM    1  C1  UNL     1      -0.863  -0.133   0.168  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.464   0.495  -0.025  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.601   1.676  -0.343  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.598  -0.285   0.162  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.455  -0.079  -0.785  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.383   0.443   0.988  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.790  -1.196   0.447  1.00  0.00           H  
HETATM    8  H4  UNL     1       1.827  -0.921  -0.613  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    3    4
CONECT    4    8
END
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SMILES for NP0000174 (Acetic acid)

CC(O)=O
Download

INCHI for NP0000174 (Acetic acid)

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
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View in JSmol
Synonyms
ValueSource
Acide acetiqueChEBI
AcOHChEBI
CH3-COOHChEBI
CH3CO2HChEBI
e 260ChEBI
e-260ChEBI
e260ChEBI
EssigsaeureChEBI
Ethanoic acidChEBI
Ethoic acidChEBI
Ethylic acidChEBI
HOAcChEBI
INS no. 260ChEBI
MeCO2hChEBI
MeCOOHChEBI
Methanecarboxylic acidChEBI
Glacial acetic acidKegg
AcetasolKegg
EthanoateGenerator
EthoateGenerator
EthylateGenerator
MethanecarboxylateGenerator
Glacial acetateGenerator
AcetateGenerator
Kyselina octovaHMDB
VinegarHMDB
Vinegar acidHMDB
Acid, aceticHMDB
Acetic acid glacialHMDB
Acid glacial, aceticHMDB
Acid, glacial aceticHMDB
Acetic acid, glacialHMDB
Glacial, acetic acidHMDB
Chemical FormulaC2H4O2
Average Mass60.0520 Da
Monoisotopic Mass60.02113 Da
IUPAC Nameacetic acid
Traditional Nameacetic acid
CAS Registry Number64-19-7
SMILES
CC(O)=O
InChI Identifier
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChI KeyQTBSBXVTEAMEQO-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Ahselim2022-01-19View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Mb12021-08-18View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Mb12021-08-14View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Mb12021-08-13View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Mb12021-08-13View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Mb12021-08-13View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Varshavi.d262021-08-12View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)V.dorna832021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)V.dorna832021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Varshavi.d262021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Mb12021-08-10View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Mb12021-08-10View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Mb12021-08-09View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, simulated)Mb12021-08-09View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, simulated)Mb12021-08-09View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Mb12021-08-09View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Mb12021-07-14View Spectrum
1D NMR1H NMR Spectrum (1D, 700MHz, H2O, simulated)Mb12020-11-09View Spectrum
1D NMR13C NMR Spectrum (1D, 700Mz, H2O(Solvent-Peak), simulated)Mb12020-10-21View Spectrum
1D NMR1H NMR Spectrum (1D, 700Mz, H2O(Solvent-Peak), simulated)Mb12020-10-21View Spectrum
1D NMR1H NMR Spectrum (1D, 700Mz, H2O(Solvent-Peak), simulated)Mb12020-10-21View Spectrum
1D NMR1H NMR Spectrum (1D, 700Mz, H2O, simulated)Mb12020-10-14View Spectrum
1D NMR1H NMR Spectrum (1D, 700Mz, H2O, simulated)Mb12020-10-14View Spectrum
1D NMR1H NMR Spectrum (1D, 700Mz, H2O, simulated)Mb12020-10-14View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)varshavi.d26@gmail.comNot AvailableNot Available2021-08-11View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)mb1@ualberta.caNot AvailableNot Available2021-08-09View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)mb1@ualberta.caNot AvailableNot Available2021-08-09View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, simulated)v.dorna83@yahoo.comNot AvailableNot Available2021-07-26View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)mb1@ualberta.caNot AvailableNot Available2021-07-14View Spectrum
1D NMR1H NMR Spectrum (1D, 500MHz, H2O, simulated)mb1@ualberta.caNot AvailableNot Available2021-04-08View Spectrum
1D NMR1H NMR Spectrum (1D, 700MHz, H2O, simulated)mb1@ualberta.caNot AvailableNot Available2020-11-09View Spectrum
1D NMR1H NMR Spectrum (1D, 700Mz, H2O(Solvent-Peak), simulated)mb1@ualberta.caNot AvailableNot Available2020-10-21View Spectrum
1D NMR1H NMR Spectrum (1D, 700Mz, H2O(Solvent-Peak), simulated)mb1@ualberta.caNot AvailableNot Available2020-10-21View Spectrum
1D NMR1H NMR Spectrum (1D, 700Mz, H2O(Solvent-Peak), simulated)mb1@ualberta.caNot AvailableNot Available2020-10-21View Spectrum
1D NMR1H NMR Spectrum (1D, 700Mz, H2O(Solvent-Peak), simulated)mb1@ualberta.caNot AvailableNot Available2020-10-21View Spectrum
1D NMR1H NMR Spectrum (1D, 700Mz, H2O(Solvent-Peak), simulated)mb1@ualberta.caNot AvailableNot Available2020-10-21View Spectrum
1D NMR1H NMR Spectrum (1D, 700Mz, H2O(Solvent-Peak), simulated)mb1@ualberta.caNot AvailableNot Available2020-10-15View Spectrum
Species
Species of Origin
Species NameSourceReference
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Actinidia chinensisFooDB
Agaricus bisporusFooDB
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Allium ampeloprasumFooDB
Allium ascalonicumFooDB
Allium cepaFooDB
Allium cepa L.FooDB
Allium fistulosumFooDB
Allium sativumFooDB
Allium schoenoprasumFooDB
Allium tuberosumFooDB
Aloysia triphyllaFooDB
AmaranthusFooDB
Amelanchier alnifoliaFooDB
Anacardium occidentaleFooDB
Ananas comosusFooDB
Anas platyrhynchosFooDB
AnatidaeFooDB
Anethum graveolensFooDB
Angelica keiskeiFooDB
Annona cherimolaFooDB
Annona muricataFooDB
Annona reticulataFooDB
Annona squamosaFooDB
Anser anserFooDB
Anthriscus cerefoliumFooDB
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
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Apium graveolens var. rapaceumFooDB
Apium graveolens var. secalinumFooDB
Arachis hypogaeaFooDB
Arctium lappaFooDB
Armoracia rusticanaFooDB
Artemisia dracunculusFooDB
Artemisia vulgarisFooDB
Artocarpus altilisFooDB
Artocarpus heterophyllusFooDB
Asparagus officinalisFooDB
Attalea speciosaFooDB
Auricularia auricula-judaeFooDB
Auricularia polytrichaFooDB
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Basella albaFooDB
Benincasa hispidaFooDB
Bertholletia excelsaFooDB
Beta vulgarisFooDB
Beta vulgaris ssp. ciclaFooDB
Bison bisonFooDB
Borago officinalisFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Brassica alboglabraFooDB
Brassica junceaFooDB
Brassica napusFooDB
Brassica napus var. napusFooDB
Brassica oleraceaFooDB
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gemmiferaFooDB
Brassica oleracea var. gongylodesFooDB
Brassica oleracea var. italicaFooDB
Brassica oleracea var. sabaudaFooDB
Brassica oleracea var. viridisFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisFooDB
Brassica rapa var. pekinensisFooDB
Brassica rapa var. rapaFooDB
Brassica ruvoFooDB
Brosimum alicastrumFooDB
Bubalus bubalisFooDB
Burkholderia tropica-
Byrsonima crassifoliaFooDB
Cajanus cajanFooDB
Canarium ovatumFooDB
Cannabis sativaCannabisDB
      Not Available
Cantharellus cibariusFooDB
Capparis spinosaFooDB
Capra aegagrus hircusFooDB
Capsicum annuumFooDB
Capsicum annuum L.FooDB
Capsicum annuum var. annuumFooDB
Capsicum chinenseFooDB
Capsicum pubescensFooDB
Carica papaya L.Plant
Carissa macrocarpaFooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
CaryaFooDB
Carya illinoinensisFooDB
CastaneaFooDB
Castanea crenataFooDB
Castanea mollissimaFooDB
Castanea sativaFooDB
Ceratonia siliquaFooDB
CervidaeFooDB
Cervus canadensisFooDB
Chamaemelum nobileFooDB
Chamerion angustifoliumFooDB
Chenopodium albumFooDB
Chenopodium quinoaFooDB
Chrysanthemum coronariumFooDB
Cicer arietinumFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum aromaticumFooDB
Cinnamomum verumFooDB
CirsiumFooDB
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantiifoliaFooDB
Citrus latifoliaFooDB
Citrus limonFooDB
Citrus maximaFooDB
Citrus paradisiFooDB
Citrus reticulataFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cocos nuciferaFooDB
Coffea arabica L.Plant
Coffea canephoraPlant
Colocasia esculentaFooDB
ColumbaFooDB
ColumbidaeFooDB
Corchorus olitoriusFooDB
Coriandrum sativum L.FooDB
CorylusFooDB
Corylus avellanaFooDB
Crateva religiosaFooDB
Crocus sativusFooDB
Cucumis meloFooDB
Cucumis metuliferusFooDB
Cucumis sativus L.FooDB
    • Ancheng Zhou and Roger F. McFeeters. Volatile Compounds in Cucumbers Fermented in Low-Salt Condit...
CucurbitaFooDB
Cucurbita maximaFooDB
Cucurbita moschataFooDB
Cuminum cyminumFooDB
Curcuma longaPlant
Cuscuta chinensisPlant
Cydonia oblongaFooDB
Cymbopogon citratusFooDB
Cynara cardunculusFooDB
Cynara scolymusFooDB
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Dimocarpus longanFooDB
DioscoreaFooDB
Dioscorea pentaphyllaFooDB
DiospyrosFooDB
Diospyros kakiFooDB
Diospyros virginianaFooDB
Dromaius novaehollandiaeFooDB
Durio zibethinusFooDB
Dysphania ambrosioidesFooDB
ElaeisFooDB
Eleocharis dulcisFooDB
Elettaria cardamomumFooDB
Empetrum nigrumFooDB
Equus caballusFooDB
Eragrostis tefFooDB
Eriobotrya japonicaFooDB
Eruca vesicaria subsp. SativaFooDB
Escherichia coli KO11Bacteria
Eugenia javanicaFooDB
Eugenia unifloraFooDB
Eutrema japonicumFooDB
Fagopyrum esculentumFooDB
Fagopyrum tataricumFooDB
FagusFooDB
Feijoa sellowianaFooDB
Ficus caricaFooDB
Flammulina velutipesFooDB
Foeniculum vulgareFooDB
Fragaria x ananassaFooDB
Gallus gallusFooDB
Garcinia mangostanaFooDB
Gaylussacia baccataFooDB
Ginkgo bilobaFooDB
Glycine maxFooDB
GossypiumFooDB
Grifola frondosaFooDB
Hedysarum alpinumFooDB
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Hibiscus sabbariffaFooDB
Hippophae rhamnoidesFooDB
Homo sapiens (Serum)Animalia
Homo sapiens (Urine)Animalia
Hordeum vulgareFooDB
Hyssopus officinalis L.FooDB
Illicium verumFooDB
Ipomoea aquaticaFooDB
Ipomoea batatasFooDB
JuglansFooDB
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Juglans cinereaFooDB
Juglans nigra L.FooDB
Juglans regiaFooDB
Lablab purpureusFooDB
Lactuca sativaFooDB
Lagenaria sicerariaFooDB
Lagopus mutaFooDB
Lathyrus sativusFooDB
Laurus nobilis L.FooDB
Lens culinarisFooDB
Lentinus edodesFooDB
Lepidium sativumFooDB
LeporidaeFooDB
Lepus timidusFooDB
Levisticum officinaleFooDB
Linum usitatissimumFooDB
Litchi chinensisFooDB
Litsea cubebaPlant
Luffa aegyptiacaFooDB
LupinusFooDB
Lupinus albusFooDB
MacadamiaFooDB
Macadamia tetraphyllaFooDB
Malpighia emarginataFooDB
MalusFooDB
Malus pumilaFooDB
Mammea americanaFooDB
Mandragora autumnalisPlant
Mangifera indicaFooDB
Manihot esculentaFooDB
Manilkara zapotaFooDB
Maranta arundinaceaFooDB
Matricaria recutitaFooDB
Matteuccia struthiopterisFooDB
Medicago sativaFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Melissa officinalis L.FooDB
MenthaFooDB
Mentha aquaticaFooDB
Mentha arvensisFooDB
Mentha spicataFooDB
Mentha x piperitaFooDB
Mespilus germanicaFooDB
Metroxylon saguFooDB
Momordica charantiaFooDB
MorchellaceaeFooDB
Morella rubraFooDB
Moringa oleiferaFooDB
MorusFooDB
Morus nigraFooDB
Musa acuminataFooDB
Musa x paradisiacaFooDB
MyricaFooDB
Myristica fragransFooDB
NelumboFooDB
Nelumbo nuciferaFooDB
Nephelium lappaceumFooDB
Numida meleagrisFooDB
Nuphar luteaFooDB
Ocimum basilicumFooDB
OdocoileusFooDB
Oenothera biennisFooDB
Olea europaeaFooDB
OpuntiaFooDB
Opuntia cochenilliferaFooDB
Opuntia macrorhizaFooDB
Origanum majoranaFooDB
Origanum onitesFooDB
Origanum vulgareFooDB
Origanum X majoricumFooDB
OryctolagusFooDB
Oryza rufipogonFooDB
Oryza sativaFooDB
Ovis ariesFooDB
Pachyrhizus erosusFooDB
Panax ginsengFooDB
Pangium eduleFooDB
Panicum miliaceumFooDB
Passiflora edulisFooDB
Pastinaca sativaFooDB
Pediomelum esculentumFooDB
Perideridia oreganaFooDB
Persea americanaFooDB
Petasites japonicusFooDB
Petroselinum crispumFooDB
Phaseolus coccineusFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Phoenix dactyliferaFooDB
Photinia melanocarpaFooDB
Phyllostachys edulisFooDB
PhysalisFooDB
Physalis philadelphica var. immaculataFooDB
Phytolacca americanaFooDB
Pimenta dioicaFooDB
Pimpinella anisumFooDB
PinusFooDB
Pinus edulisFooDB
Piper nigrum L.FooDB
Pistacia veraFooDB
Pisum sativumFooDB
Pleurotus ostreatusFooDB
Polygonum alpinumFooDB
Portulaca oleraceaFooDB
Pouteria sapotaFooDB
Prunus armeniacaFooDB
Prunus aviumFooDB
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Prunus avium L.FooDB
Prunus cerasusFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Prunus persica var. nucipersicaFooDB
Prunus persica var. persicaFooDB
Prunus tomentosaFooDB
Prunus virginianaFooDB
Psidium cattleianumFooDB
Psidium guajavaFooDB
Psophocarpus tetragonolobusFooDB
Punica granatumFooDB
Pyrus communisFooDB
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Pyrus pyrifoliaFooDB
QuercusFooDB
Raphanus sativusFooDB
Raphanus sativus var. longipinnatusFooDB
Raphanus sativus var. sativusFooDB
Rheum rhabarbarumFooDB
Rhodiola crenulataPlant
Rhodiola kirilowiiPlant
Rhodiola roseaPlant
Ribes aureumFooDB
Ribes glandulosumFooDB
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
RosaFooDB
Rubus arcticusFooDB
Rubus chamaemorusFooDB
Rubus idaeusFooDB
Rubus occidentalisFooDB
Rubus spectabilisFooDB
RumexFooDB
Rumex acetosaFooDB
Rumex articusFooDB
Sagittaria latifoliaFooDB
Salix pulchraFooDB
Salvia elegansFooDB
Salvia hispanicaFooDB
Salvia officinalisFooDB
Salvia rosmarinusFooDB
Sambucus nigraFooDB
Sambucus nigra L.FooDB
Satureja hortensis L.FooDB
Satureja montanaFooDB
Scorzonera hispanicaFooDB
Secale cerealeFooDB
Sechium eduleFooDB
Sesamum indicumFooDB
Sesbania bispinosaFooDB
Sinapis albaFooDB
SisymbriumFooDB
Solanum lycopersicumFooDB
Solanum lycopersicum var. cerasiformeFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum quitoenseFooDB
Solanum tuberosumFooDB
Sorbus aucupariaFooDB
Sorghum bicolorFooDB
Spinacia oleraceaFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Syzygium aromaticumFooDB
Syzygium cuminiFooDB
Syzygium jambosFooDB
Tamarindus indicaFooDB
Taraxacum officinaleFooDB
Tetragonia tetragonioidesFooDB
ThelespermaFooDB
Theobroma cacaoFooDB
Thymus pulegioidesFooDB
Thymus vulgarisFooDB
Tilia cordataFooDB
Tilia L.FooDB
Tragopogon porrifoliusFooDB
Trigonella foenum-graecumFooDB
TriticumFooDB
Triticum aestivumFooDB
Triticum durumFooDB
Triticum speltaFooDB
Triticum turanicumFooDB
Typha angustifoliaFooDB
VacciniumFooDB
Vaccinium angustifoliumFooDB
Vaccinium angustifolium X Vaccinium corymbosumFooDB
Vaccinium arboreumFooDB
Vaccinium corymbosumFooDB
Vaccinium deliciosumFooDB
Vaccinium elliottiiFooDB
Vaccinium macrocarponFooDB
Vaccinium myrtilloidesFooDB
Vaccinium myrtillusFooDB
Vaccinium ovalifoliumFooDB
Vaccinium ovatumFooDB
Vaccinium oxycoccosFooDB
Vaccinium parvifoliumFooDB
Vaccinium reticulatumFooDB
Vaccinium stamineumFooDB
Vaccinium uliginosumFooDB
Vaccinium vitis-idaeaFooDB
Valerianella locustaFooDB
VanillaFooDB
Verbena officinalisFooDB
Viburnum eduleFooDB
Vicia fabaFooDB
Vigna aconitifoliaFooDB
Vigna angularisFooDB
Vigna mungoFooDB
Vigna radiataFooDB
Vigna umbellataFooDB
Vigna unguiculataFooDB
Vigna unguiculata ssp. cylindricaFooDB
Vigna unguiculata ssp. unguiculataFooDB
Vigna unguiculata var. sesquipedalisFooDB
VitisFooDB
Vitis aestivalisFooDB
Vitis labruscaFooDB
Vitis rotundifoliaFooDB
Vitis vinifera L.FooDB
Xanthosoma sagittifoliumFooDB
Zea mays L.FooDB
Zingiber officinaleFooDB
ZizaniaFooDB
Zizania aquaticaFooDB
Ziziphus zizyphusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point16.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogP-0.17Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).
Predicted Properties
PropertyValueSource
Water Solubility323 g/LALOGPS
logP-0.12ALOGPS
logP-0.22ChemAxon
logS0.73ALOGPS
pKa (Strongest Acidic)4.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.64 m³·mol⁻¹ChemAxon
Polarizability5.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000042
DrugBank IDDB03166
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019725
KNApSAcK IDC00001176
Chemspider ID171
KEGG Compound IDC00033
BioCyc IDACET
BiGG ID33590
Wikipedia LinkAcetic_acid
METLIN ID3206
PubChem Compound176
PDB IDNot Available
ChEBI ID15366
Good Scents IDrw1431771
References
General References
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  10. Yri OE, Bjoro T, Fossa SD: Failure to achieve castration levels in patients using leuprolide acetate in locally advanced prostate cancer. Eur Urol. 2006 Jan;49(1):54-8; discussion 58. Epub 2005 Nov 15. [PubMed:16314038 ]
  11. Lam CW, Law CY, To KK, Cheung SK, Lee KC, Sze KH, Leung KF, Yuen KY: NMR-based metabolomic urinalysis: a rapid screening test for urinary tract infection. Clin Chim Acta. 2014 Sep 25;436:217-23. doi: 10.1016/j.cca.2014.05.014. Epub 2014 Jun 6. [PubMed:24909875 ]
  12. Gupta A, Dwivedi M, Mahdi AA, Khetrapal CL, Bhandari M: Broad identification of bacterial type in urinary tract infection using (1)h NMR spectroscopy. J Proteome Res. 2012 Mar 2;11(3):1844-54. doi: 10.1021/pr2010692. Epub 2012 Jan 31. [PubMed:22292465 ]
  13. Rey FE, Faith JJ, Bain J, Muehlbauer MJ, Stevens RD, Newgard CB, Gordon JI: Dissecting the in vivo metabolic potential of two human gut acetogens. J Biol Chem. 2010 Jul 16;285(29):22082-90. doi: 10.1074/jbc.M110.117713. Epub 2010 May 5. [PubMed:20444704 ]
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  15. eMedicine [Link]