NP-MRD: Showing NP-Card for Catechin (NP0000179)

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Record Information

Version

2.0

Created at

2006-05-22 15:12:09 UTC

Updated at

2024-09-03 04:18:56 UTC

NP-MRD ID

NP0000179

Natural Product DOI

https://doi.org/10.57994/1570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Catechin

Description

Catechin, also known as cyanidanol or catechuic acid, belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. Catechin also belongs to the group of compounds known as flavan-3-ols (or simply flavanols), part of the chemical family of flavonoids. Catechin is one of the 4 catechin known diastereoisomers. Two of the isomers are in trans configuration and are called catechin and the other two are in cis configuration and are called epicatechin. The most common catechin isomer is the (+)-catechin. The other stereoisomer is (-)-catechin or ent-catechin. The most common epicatechin isomer is (-)-epicatechin. Catechin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Catechin is a bitter tasting compound and is associated with the bitterness in tea. Catechin is a plant secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Catechin is an antioxidant flavonoid, occurring especially in woody plants as both Catechin and (-)-Catechin (cis) forms. Outside of the human body, Catechin is found, on average, in the highest concentration in foods, such as blackcurrants (Ribes nigrum), evergreen blackberries (Rubus laciniatus), and blackberries (Rubus) and in a lower concentration in dills (Anethum graveolens), hot chocolates, and medlars (Mespilus germanica). Catechin has also been detected, but not quantified in, several different foods, such as rice (Oryza sativa), apple ciders, peanuts (Arachis hypogaea), fruit juices, and red teas. This could make catechin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Catechin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306202100193D          

 35 37  0  0  0  0            999 V2000
   -1.8874   -3.0799   -4.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -2.1195   -3.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -0.9125   -3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    0.0907   -3.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    1.2849   -3.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -0.0947   -1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.3281   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -2.3363   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -1.6290    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -0.7493    1.0164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0668   -1.0679    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -1.2095    2.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.4775    4.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.5992    5.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -1.8585    6.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -1.4559    4.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -1.5705    5.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -1.1929    3.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    0.7363    0.7116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7398    1.6191    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    0.9915   -0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0954   -3.8677   -3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -0.7728   -4.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    1.2518   -4.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -3.2784   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -0.9928    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271   -1.1186    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.5871    4.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -1.9517    6.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -1.7608    6.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.0842    3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    0.9807    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    1.4828    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    1.0582   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    1.9673   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
 10 11  1  0  0  0  0
  3  2  2  0  0  0  0
 11 18  2  0  0  0  0
 18 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 14  2  0  0  0  0
  8  7  2  0  0  0  0
 14 13  1  0  0  0  0
  7  9  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
  6 21  1  0  0  0  0
 14 15  1  0  0  0  0
 21 19  1  0  0  0  0
 16 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 20  1  0  0  0  0
  3 23  1  0  0  0  0
  8 25  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 19 32  1  6  0  0  0
 10 26  1  6  0  0  0
  1 22  1  0  0  0  0
  5 24  1  0  0  0  0
 18 31  1  0  0  0  0
 13 28  1  0  0  0  0
 12 27  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 20 33  1  0  0  0  0
M  END

HMDB0002780
     RDKit          3D
Catechin
 35 37  0  0  0  0  0  0  0  0999 V2000
    3.9708    3.3268   -1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    2.0803   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.0894   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -0.1864   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -1.1558    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -0.4952   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.5209   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    1.7851   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    0.2123   -1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -0.8920   -0.8441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8105   -0.4455   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -1.1560   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -0.7377   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.4179    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    0.8715    0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    1.1311    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131    2.2884    1.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    0.7010    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -1.5092    0.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3213   -2.6725    0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.8013   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    4.0750   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155    1.2804   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -2.0834    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    2.5457   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -1.6889   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -2.0625   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804   -1.3120   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290    0.3652    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    2.8240    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    1.2468    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.7541    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -2.9975    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -2.3601   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -2.4517    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
  8  2  1  0
 18 11  1  0
 21  6  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  6
 12 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  1
 20 33  1  0
 21 34  1  0
 21 35  1  0
M  END


  Mrv1652306202100193D          

 35 37  0  0  0  0            999 V2000
   -1.8874   -3.0799   -4.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -2.1195   -3.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -0.9125   -3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    0.0907   -3.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    1.2849   -3.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -0.0947   -1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.3281   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -2.3363   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -1.6290    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -0.7493    1.0164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0668   -1.0679    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -1.2095    2.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.4775    4.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.5992    5.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -1.8585    6.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -1.4559    4.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -1.5705    5.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -1.1929    3.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    0.7363    0.7116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7398    1.6191    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    0.9915   -0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0954   -3.8677   -3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -0.7728   -4.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    1.2518   -4.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -3.2784   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -0.9928    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271   -1.1186    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.5871    4.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -1.9517    6.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -1.7608    6.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.0842    3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    0.9807    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    1.4828    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    1.0582   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    1.9673   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
 10 11  1  0  0  0  0
  3  2  2  0  0  0  0
 11 18  2  0  0  0  0
 18 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 14  2  0  0  0  0
  8  7  2  0  0  0  0
 14 13  1  0  0  0  0
  7  9  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
  6 21  1  0  0  0  0
 14 15  1  0  0  0  0
 21 19  1  0  0  0  0
 16 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 20  1  0  0  0  0
  3 23  1  0  0  0  0
  8 25  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 19 32  1  6  0  0  0
 10 26  1  6  0  0  0
  1 22  1  0  0  0  0
  5 24  1  0  0  0  0
 18 31  1  0  0  0  0
 13 28  1  0  0  0  0
 12 27  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@@]([H])(O[H])C2([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1

> <INCHI_KEY>
PFTAWBLQPZVEMU-DZGCQCFKSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.8872798853884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.795107015333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.624022697297178

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.004573813837975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.289719332242856

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
73.99970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-catechol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002780
     RDKit          3D
Catechin
 35 37  0  0  0  0  0  0  0  0999 V2000
    3.9708    3.3268   -1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    2.0803   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.0894   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -0.1864   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -1.1558    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -0.4952   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.5209   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    1.7851   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    0.2123   -1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -0.8920   -0.8441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8105   -0.4455   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -1.1560   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -0.7377   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.4179    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    0.8715    0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    1.1311    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131    2.2884    1.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    0.7010    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -1.5092    0.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3213   -2.6725    0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.8013   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    4.0750   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155    1.2804   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -2.0834    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    2.5457   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -1.6889   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -2.0625   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804   -1.3120   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290    0.3652    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    2.8240    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    1.2468    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.7541    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -2.9975    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -2.3601   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -2.4517    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
  8  2  1  0
 18 11  1  0
 21  6  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  6
 12 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  1
 20 33  1  0
 21 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.887  -3.080  -4.095  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.383  -2.119  -3.268  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.999  -0.913  -3.838  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.484   0.091  -3.020  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.097   1.285  -3.561  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.352  -0.095  -1.638  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.722  -1.328  -1.092  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.252  -2.336  -1.901  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.634  -1.629   0.239  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.196  -0.749   1.016  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.067  -1.068   2.483  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.379  -1.210   2.976  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.616  -1.478   4.328  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.536  -1.599   5.192  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.701  -1.859   6.525  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.764  -1.456   4.717  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.820  -1.571   5.575  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.010  -1.193   3.376  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.083   0.736   0.712  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.740   1.619   1.483  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.207   0.992  -0.766  0.00  0.00           C+0
HETATM   22  H   UNK     0      -2.095  -3.868  -3.565  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.108  -0.773  -4.908  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.234   1.252  -4.522  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.545  -3.278  -1.450  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.245  -0.993   0.796  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.227  -1.119   2.299  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.637  -1.587   4.678  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.653  -1.952   6.699  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.412  -1.761   6.442  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.037  -1.084   3.036  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.133   0.981   0.917  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.515   1.483   2.421  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.290   1.058  -0.930  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.213   1.967  -1.040  0.00  0.00           H+0
CONECT    1    2   22                                                       
CONECT    2    1    3    8                                                  
CONECT    3    4    2   23                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   24                                                       
CONECT    6    7    4   21                                                  
CONECT    7    6    8    9                                                  
CONECT    8    2    7   25                                                  
CONECT    9   10    7                                                       
CONECT   10    9   11   19   26                                             
CONECT   11   10   18   12                                                  
CONECT   12   13   11   27                                                  
CONECT   13   14   12   28                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   29                                                       
CONECT   16   18   14   17                                                  
CONECT   17   16   30                                                       
CONECT   18   11   16   31                                                  
CONECT   19   21   10   20   32                                             
CONECT   20   19   33                                                       
CONECT   21    6   19   34   35                                             
CONECT   22    1                                                            
CONECT   23    3                                                            
CONECT   24    5                                                            
CONECT   25    8                                                            
CONECT   26   10                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   15                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   21                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0002780
HETATM    1  O1  UNL     1       3.971   3.327  -1.277  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.407   2.080  -1.027  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.178   1.089  -0.475  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.662  -0.186  -0.201  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.477  -1.156   0.355  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.351  -0.495  -0.479  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.573   0.521  -1.042  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.097   1.785  -1.309  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.256   0.212  -1.322  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.449  -0.892  -0.844  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.810  -0.445  -0.420  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.936  -1.156  -0.759  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.206  -0.738  -0.362  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.337   0.418   0.388  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.589   0.871   0.806  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.213   1.131   0.729  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.313   2.288   1.477  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.969   0.701   0.328  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.300  -1.509   0.314  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.321  -2.673   0.749  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.710  -1.801  -0.227  1.00  0.00           C  
HETATM   22  H1  UNL     1       3.419   4.075  -1.686  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.215   1.280  -0.238  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.187  -2.083   0.575  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.461   2.546  -1.746  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.534  -1.689  -1.621  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.874  -2.062  -1.343  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.080  -1.312  -0.639  1.00  0.00           H  
HETATM   29  H8  UNL     1      -6.429   0.365   0.568  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.497   2.824   1.736  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.062   1.247   0.583  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.426  -0.754   1.106  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.155  -2.997   1.551  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.531  -2.360  -1.187  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.245  -2.452   0.471  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3    3    8
CONECT    3    4   23
CONECT    4    5    6    6
CONECT    5   24
CONECT    6    7   21
CONECT    7    8    8    9
CONECT    8   25
CONECT    9   10
CONECT   10   11   19   26
CONECT   11   12   12   18
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15   16
CONECT   15   29
CONECT   16   17   18   18
CONECT   17   30
CONECT   18   31
CONECT   19   20   21   32
CONECT   20   33
CONECT   21   34   35
END

HMDB0002780
     RDKit          3D
Catechin
 35 37  0  0  0  0  0  0  0  0999 V2000
    3.9708    3.3268   -1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    2.0803   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.0894   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -0.1864   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -1.1558    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -0.4952   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.5209   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    1.7851   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    0.2123   -1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -0.8920   -0.8441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8105   -0.4455   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -1.1560   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -0.7377   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.4179    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    0.8715    0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    1.1311    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131    2.2884    1.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    0.7010    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -1.5092    0.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3213   -2.6725    0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.8013   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    4.0750   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155    1.2804   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -2.0834    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    2.5457   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -1.6889   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -2.0625   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804   -1.3120   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290    0.3652    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    2.8240    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    1.2468    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.7541    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -2.9975    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -2.3601   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -2.4517    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
  8  2  1  0
 18 11  1  0
 21  6  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  6
 12 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  1
 20 33  1  0
 21 34  1  0
 21 35  1  0
M  END

View in JSmol

Synonyms

Value	Source
(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol	ChEBI
(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol	ChEBI
(+)-Catechol	ChEBI
(+)-Cyanidan-3-ol	ChEBI
(2R,3S)-(+)-Catechin	ChEBI
(2R,3S)-Catechin	ChEBI
(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol	ChEBI
Catechuic acid	ChEBI
Cianidanol	ChEBI
Cyanidanol	ChEBI
D-Catechin	ChEBI
Catechuate	Generator
(+)-Catechin	HMDB
(+)-Catechin hydrate	HMDB
(+)-Cyanidanol	HMDB
(+/-)-catechin	HMDB
(+/-)-catechin hydrate	HMDB
3,3',4',5,7-Flavanpentol	HMDB
Biocatechin	HMDB
Catechinate	HMDB
Catechinic acid	HMDB
Catergen	HMDB
Cianidanolum	HMDB
Cianidol	HMDB
D-(+)-Catechin	HMDB
trans3,3,4,5,7 Pentahydroxyflavane	HMDB
YK-85 light yellow powder 85	HMDB
Acid, catechinic	HMDB
KB-53	HMDB
Zyma	HMDB
Cyanidanol 3	HMDB
Cyanidanol-3	HMDB
KB 53	HMDB
Acid, catechuic	HMDB
(+)-Cyanidanol-3	HMDB
Epicatechin	HMDB
(-)-Epicatechin	HMDB
(+)-(2R:3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol	HMDB
(+)-(2R:3S)-5,7,3’,4’-tetrahydroxyflavan-3-ol	HMDB
(+)-3’,4’,5,7-tetrahydroxy-2,3-trans-flavan-3-ol	HMDB
(+)-Cianidanol	HMDB
Cyanidol	HMDB
Dexcyanidanol	HMDB
trans-(+)-3,3',4',5,7-Flavanpentol	HMDB
trans-(+)-3,3’,4’,5,7-flavanpentol	HMDB
Catechin	MeSH
3-Cyanidanol, (+)-	PhytoBank

Chemical Formula

C₁₅H₁₄O₆

Average Mass

290.2681 Da

Monoisotopic Mass

290.07904 Da

IUPAC Name

(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

(+)-catechol

CAS Registry Number

154-23-4

SMILES

[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@@]([H])(O[H])C2([H])[H])=C1[H]

InChI Identifier

InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1

InChI Key

PFTAWBLQPZVEMU-DZGCQCFKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, simulated)	Ahselim			2022-04-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	Sumner lab, University of Missouri	Zach Tretter	2024-01-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	Sumner lab, University of Missouri	Zach Tretter	2024-01-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	Sumner lab, University of Missouri	Zach Tretter	2024-01-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	Not Available	Sumner lab, University of Missouri	Zach Tretter	2024-01-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)	Not Available	Sumner lab, University of Missouri	Zach Tretter	2024-01-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)	Not Available	Sumner lab, University of Missouri	Zach Tretter	2024-01-10	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol, simulated)	varshavi.d26@gmail.com	Not Available	Not Available	2021-07-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400Mz, Acetone, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-08-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Abies nephrolepis	LOTUS Database	35616633
Abutilon theophrasti	LOTUS Database	35616633
Acacia adunca	KNApSAcK Database	22123792
Acacia baileyana	LOTUS Database	35616633
Acacia calamifolia	KNApSAcK Database	22123792
Acacia cardiophylla	KNApSAcK Database	22123792
Acacia catechu	KNApSAcK Database	22123792
Acacia chrysotricha	KNApSAcK Database	22123792
Acacia clunies-rossiae	KNApSAcK Database	22123792
Acacia concurrens	KNApSAcK Database	22123792
Acacia confusa	LOTUS Database	35616633
Acacia constablei	KNApSAcK Database	22123792
Acacia cultriformis	KNApSAcK Database	22123792
Acacia dealbata	KNApSAcK Database	22123792
Acacia deanei	KNApSAcK Database	22123792
Acacia decurrens	KNApSAcK Database	22123792
Acacia elata	KNApSAcK Database	22123792
Acacia erioloba	KNApSAcK Database	22123792
Acacia falciformis	KNApSAcK Database	22123792
Acacia filicifolia	KNApSAcK Database	22123792
Acacia fimbriata	KNApSAcK Database	22123792
Acacia gerrardii	LOTUS Database	35616633
Acacia holosericea	KNApSAcK Database	22123792
Acacia irrorata	KNApSAcK Database	22123792
Acacia ixiophylla	KNApSAcK Database	22123792
Acacia kettlewelliae	KNApSAcK Database	22123792
Acacia lanigera	KNApSAcK Database	22123792
Acacia leucoclada	KNApSAcK Database	22123792
Acacia longifolia	KNApSAcK Database	22123792
Acacia mabellae	KNApSAcK Database	22123792
Acacia mearnsii	KNApSAcK Database	22123792
Acacia melanoxylon	KNApSAcK Database	22123792
Acacia mollifolia	KNApSAcK Database	22123792
Acacia neriifolia	KNApSAcK Database	22123792
Acacia nilotica	KNApSAcK Database	22123792
Acacia obtusifolia	KNApSAcK Database	22123792
Acacia omalophylla	KNApSAcK Database	22123792
Acacia oshanesii	KNApSAcK Database	22123792
Acacia oswaldii	KNApSAcK Database	22123792
Acacia parramattensis	KNApSAcK Database	22123792
Acacia pendula	KNApSAcK Database	22123792
Acacia pennatula	LOTUS Database	35616633
Acacia planifrons	KNApSAcK Database	22123792
Acacia polyacantha	LOTUS Database	35616633
Acacia retinodes	KNApSAcK Database	22123792
Acacia rigens	KNApSAcK Database	22123792
Acacia silvestris	KNApSAcK Database	22123792
Acacia terminalis	KNApSAcK Database	22123792
Acacia trachyphloia	KNApSAcK Database	22123792
Acacia verniciflua	KNApSAcK Database	22123792
Acacia vestita	KNApSAcK Database	22123792
Acaena magellanica	LOTUS Database	35616633
Acaena pinnatifida	LOTUS Database	35616633
Acer barbinerve	LOTUS Database	35616633
Acer griseum	LOTUS Database	35616633
Acer nikoense	KNApSAcK Database	22123792
Actinidia arguta	LOTUS Database	35616633
Actinidia chinensis	FooDB	PHENOL EXPLORER
Agrimonia pilosa	LOTUS Database	35616633
Agrimonia pilosa var.japonica	KNApSAcK Database	22123792
Agrobacterium rhizogenes	LOTUS Database	35616633
Aiouea hammeliana	LOTUS Database	35616633
Ajuga reptans	LOTUS Database	35616633
Alhagi kirghisorum	KNApSAcK Database	22123792
Alhagi maurorum	KNApSAcK Database	22123792
Alhagi sparsifolia	LOTUS Database	35616633
Alpinia zerumbet	LOTUS Database	35616633
Ampelopsis japonica	KNApSAcK Database	22123792
Anacardium humile	LOTUS Database	35616633
Anacardium occidentale	FooDB	PHENOL EXPLORER
Ananas comosus	FooDB	PHENOL EXPLORER
Anchomanes difformis	LOTUS Database	35616633
Annona ambotay	LOTUS Database	35616633
Annona muricata	KNApSAcK Database	22123792
Annona reticulata	FooDB	PHENOL EXPLORER
Apis cerana	LOTUS Database	35616633
Apocynum venetum	KNApSAcK Database	22123792
Arabidopsis thaliana	KNApSAcK Database	22123792
Arachis hypogaea	KNApSAcK Database	22123792
Arbutus andrachne L.	LOTUS Database	35616633
Arbutus unedo	LOTUS Database	35616633
Areca catechu	KNApSAcK Database	22123792
Artabotrys hexapetalus	LOTUS Database	35616633
Artabotrys uncinatus	KNApSAcK Database	22123792
Artocarpus dadah	KNApSAcK Database	22123792
Artocarpus tonkinensis	LOTUS Database	35616633
Asparagus officinalis	KNApSAcK Database	22123792
Astragalus floccosifolius	KNApSAcK Database	22123792
Astragalus kabadianus	KNApSAcK Database	22123792
Atraphaxis spinosa	Plant	KNApSAcK
Averrhoa carambola	KNApSAcK Database	22123792
Azadirachta indica	LOTUS Database	35616633
Berchemia formosana	Plant	KNApSAcK
Berchemia racemosa	LOTUS Database	35616633
Bergenia pacumbis	LOTUS Database	35616633
Bergenia purpurascens	LOTUS Database	35616633
Berneuxia thibetica	LOTUS Database	35616633
Bertholletia excelsa	FooDB	PHENOL EXPLORER
Betula davurica	LOTUS Database	35616633
Betula fruticosa	LOTUS Database	35616633
Betula maximowicziana	LOTUS Database	35616633
Betula papyrifera	KNApSAcK Database	22123792
Betula pendula	LOTUS Database	35616633
Betula pubescens	LOTUS Database	35616633
Betula schmidtii	LOTUS Database	35616633
Brassica oleracea	FooDB	PHENOL EXPLORER
Brassica oleracea var. botrytis	FooDB	PHENOL EXPLORER
Brassica oleracea var. gemmifera	FooDB	PHENOL EXPLORER
Brassica oleracea var. italica	FooDB	PHENOL EXPLORER
Burkea africana	LOTUS Database	35616633
Byrsonima crassifolia	LOTUS Database	35616633
Calluna vulgaris	LOTUS Database	35616633
Caloncoba glauca	LOTUS Database	35616633
Camellia japonica	LOTUS Database	35616633
Camellia sinensis	KNApSAcK Database	22123792
Capsicum annuum	FooDB	PHENOL EXPLORER
Carallia brachiata	LOTUS Database	35616633
Carpinus cordata	KNApSAcK Database	22123792
Carpobrotus edulis	LOTUS Database	35616633
Carum carvi	FooDB	PHENOL EXPLORER
Carya illinoinensis	FooDB	PHENOL EXPLORER
Cassia fistula	KNApSAcK Database	22123792
Cassia grandis	LOTUS Database	35616633
Cassia roxburghii	KNApSAcK Database	22123792
Castanea	FooDB	PHENOL EXPLORER
Castanea sativa	LOTUS Database	35616633
Casuarina equisetifolia L.	KNApSAcK Database	22123792
Cedrela odorata	LOTUS Database	35616633
Ceiba pentandra	KNApSAcK Database	22123792
Celastrus angulatus	LOTUS Database	35616633
Celastrus flagellaris	LOTUS Database	35616633
Ceratiola ericoides	LOTUS Database	35616633
Ceratonia siliqua	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Chamaebatia foliolosa	Plant	KNApSAcK
Chamaecyparis formosensis	KNApSAcK Database	22123792
Chamaerops humilis	KNApSAcK Database	22123792
Cheniella glauca	LOTUS Database	35616633
Chimarrhis turbinata	LOTUS Database	35616633
Chrysanthemum morifolium	LOTUS Database	35616633
Chrysophyllum cainito	LOTUS Database	35616633
Chrysosplenium flagelliferum	LOTUS Database	35616633
Cicer arietinum	FooDB	PHENOL EXPLORER
Cinnamomum aromaticum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cinnamomum kotoense	LOTUS Database	35616633
Cinnamomum sieboldii	KNApSAcK Database	22123792
Cinnamomum subavenium	KNApSAcK Database	22123792
Cinnamomum tenuifolium	LOTUS Database	35616633
Cinnamomum verum	FooDB	PHENOL EXPLORER
Cistus creticus	LOTUS Database	35616633
Cistus incanus	LOTUS Database	35616633
Cistus salviifolius	KNApSAcK Database	22123792
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	PHENOL EXPLORER
Coffea arabica L.	FooDB	PHENOL EXPLORER
Coffea canephora	FooDB	PHENOL EXPLORER
Cola acuminata	KNApSAcK Database	22123792
Cola nitida	LOTUS Database	35616633
Coleogyne ramosissima	LOTUS Database	35616633
Coleogyne ramosissima Torr.	KNApSAcK Database	22123792
Colophospermum mopane	KNApSAcK Database	22123792
Combretum quadrangulare	KNApSAcK Database	22123792
Cornus kousa	LOTUS Database	35616633
Corylus avellana	FooDB	PHENOL EXPLORER
Cotoneaster orbicularis	LOTUS Database	35616633
Cotoneaster symondsii	LOTUS Database	35616633
Crataegus monogyna calli	KNApSAcK Database	22123792
Crataegus rhipidophylla	LOTUS Database	35616633
Croton insularis	LOTUS Database	35616633
Croton lechleri	LOTUS Database	35616633
Croton urucurana	KNApSAcK Database	22123792
Cryptomeria japonica	LOTUS Database	35616633
Cucumis melo	FooDB	PHENOL EXPLORER
Cucumis sativus L.	FooDB	PHENOL EXPLORER
Cucurbita	FooDB	PHENOL EXPLORER
Cuminum cyminum	FooDB	PHENOL EXPLORER
Cupressus sempervirens	LOTUS Database	35616633
Cydonia oblonga	FooDB	PHENOL EXPLORER
Cynomorium songaricum	LOTUS Database	35616633
Cyperus longus	LOTUS Database	35616633
Daucus carota ssp. sativus	FooDB	PHENOL EXPLORER
Desmoncus polyacanthos	KNApSAcK Database	22123792
Detarium microcarpum	LOTUS Database	35616633
Dioscorea alata	LOTUS Database	35616633
Dioscorea antaly	LOTUS Database	35616633
Dioscorea bulbifera	LOTUS Database	35616633
Dioscorea cirrhosa	LOTUS Database	35616633
Diospyros kaki	FooDB	PHENOL EXPLORER
Dorstenia contrajerva	LOTUS Database	35616633
Elaeagnus angustifolia	KNApSAcK Database	22123792
Elephantorrhiza goetzei	LOTUS Database	35616633
Embelia ribes	LOTUS Database	35616633
Embelia ribes Burm.	KNApSAcK Database	22123792
Entada phaseoloides	LOTUS Database	35616633
Ephedra sinica	KNApSAcK Database	22123792
Erodium cicutarium	LOTUS Database	35616633
Erythroxylum cambodianum	KNApSAcK Database	22123792
Erythroxylum novogranatense	LOTUS Database	35616633
Etlingera elatior	KNApSAcK Database	22123792
Eucalyptus alba	LOTUS Database	35616633
Eucalyptus camaldulensis	KNApSAcK Database	22123792
Eucalyptus globulus	LOTUS Database	35616633
Eucalyptus nitens	LOTUS Database	35616633
Eucalyptus ovata	LOTUS Database	35616633
Eucalyptus tereticornis	LOTUS Database	35616633
Euclea crispa	LOTUS Database	35616633
Euclea divinorum	LOTUS Database	35616633
Eucommia ulmoides	LOTUS Database	35616633
Eucommia ulmoides Oliver	KNApSAcK Database	22123792
Eugenia brasiliensis	LOTUS Database	35616633
Euodia meliaefolia	KNApSAcK Database	22123792
Euptelea polyandra	LOTUS Database	35616633
Excoecaria agallocha	LOTUS Database	35616633
Eysenhardtia subcoriacea Pennell	KNApSAcK Database	22123792
Fagopyrum esculentum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Fagus sylvatica	LOTUS Database	35616633
Fallopia multiflora	LOTUS Database	35616633
Ficus carica	FooDB	PHENOL EXPLORER
Ficus microcarpa	LOTUS Database	35616633
Fragaria vesca	LOTUS Database	35616633
Fragaria x ananassa	FooDB	PHENOL EXPLORER
Geranium sanguineum	LOTUS Database	35616633
Geranium thunbergii	LOTUS Database	35616633
Ginkgo biloba	KNApSAcK Database	22123792
Gleditsia triacanthos	KNApSAcK Database	22123792
Glycine max	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Gossypium hirsutum	LOTUS Database	35616633
Guazuma ulmifolia	Plant	KNApSAcK
Gymnosporia pyria	LOTUS Database	35616633
Gymnosporia trigyna	KNApSAcK Database	22123792
Hamamelis virginiana	LOTUS Database	35616633
Hibiscus cannabinus	LOTUS Database	35616633
Hippophae rhamnoides	KNApSAcK Database	22123792
Hordeum vulgare	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Hovenia dulcis	LOTUS Database	35616633
Humulus lupulus	KNApSAcK Database	22123792
Hypericum hirsutum	LOTUS Database	35616633
Hypericum maculatum	LOTUS Database	35616633
Hypericum montbretii	LOTUS Database	35616633
Hypericum perforatum	LOTUS Database	35616633
Illicium anisatum	LOTUS Database	35616633
Illicium verum	FooDB	PHENOL EXPLORER
Isodon japonicus	LOTUS Database	35616633
Ixora coccinea	LOTUS Database	35616633
Juglans regia	FooDB	PHENOL EXPLORER
Kalmia latifolia	LOTUS Database	35616633
Kandelia candel	LOTUS Database	35616633
Khaya grandifoliola	LOTUS Database	35616633
Koelreuteria paniculata	LOTUS Database	35616633
Koenigia divaricata	LOTUS Database	35616633
Kummerowia stipulacea	LOTUS Database	35616633
Lactuca sativa	FooDB	16666434
Larix decidua Miller.	KNApSAcK Database	22123792
Larix gmelini	LOTUS Database	35616633
Larix sibirica	KNApSAcK Database	22123792
Laurus nobilis	KNApSAcK Database	22123792
Laurus nobilis L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lens culinaris	FooDB	PHENOL EXPLORER
Leptarrhena pyrolifolia	LOTUS Database	35616633
Ligaria cuneifolia	LOTUS Database	35616633
Lindera aggregata	LOTUS Database	35616633
Lindera umbellata	LOTUS Database	35616633
Liquidambar styraciflua	KNApSAcK Database	22123792
Loranthus kaoi	LOTUS Database	35616633
Lotus corniculatus	LOTUS Database	35616633
Lotus hirsutus	LOTUS Database	35616633
Lotus pedunculatus	LOTUS Database	35616633
Lotus uliginosus	LOTUS Database	35616633
Macadamia tetraphylla	FooDB	PHENOL EXPLORER
Machilus thunbergii	KNApSAcK Database	22123792
Mallotus japonicus	LOTUS Database	35616633
Malus domestica	LOTUS Database	35616633
Malus pumila	FooDB	9818410
Mammea americana	LOTUS Database	35616633
Mangifera indica	KNApSAcK Database	22123792
Manilkara zapota	FooDB	KNAPSACK
Manilkara zapota cv.Tikal	KNApSAcK Database	22123792
Margyricarpus setosus	LOTUS Database	35616633
Matricaria chamomilla	LOTUS Database	35616633
Matricaria recutita	FooDB	PHENOL EXPLORER
Maytenus chubutensis	LOTUS Database	35616633
Medicago sativa	LOTUS Database	35616633
Medicago truncatula	KNApSAcK Database	22123792
Melia azedarach var.japonica	KNApSAcK Database	22123792
Mentha x piperita	FooDB	PHENOL EXPLORER
Mespilus germanica	FooDB	PHENOL EXPLORER
Microcos paniculata	LOTUS Database	35616633
Mitrella kentii	KNApSAcK Database	22123792
Momordica charantia	KNApSAcK Database	22123792
Muehlenbeckia platyclada	LOTUS Database	35616633
Musa acuminata	KNApSAcK Database	22123792
Musanga cecropioides	LOTUS Database	35616633
Myrcia multiflora	LOTUS Database	35616633
Myristica fragrans	FooDB	PHENOL EXPLORER
Nelia pillansii	LOTUS Database	35616633
Nelumbo nucifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Oenothera biennis	LOTUS Database	35616633
Okoubaka aubrevillei	LOTUS Database	35616633
Olea europaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Onobrychis viciifolia	LOTUS Database	35616633
Origanum majorana	FooDB	PHENOL EXPLORER
Osyris alba	LOTUS Database	35616633
Paeonia obovata	LOTUS Database	35616633
Parkia biglobosa	KNApSAcK Database	22123792
Parthenocissus tricuspidata	LOTUS Database	35616633
Paullinia cupana	LOTUS Database	35616633
Pavetta owariensis	LOTUS Database	35616633
Pelargonium reniforme	KNApSAcK Database	22123792
Pelargonium sidoides	KNApSAcK Database	22123792
Persea americana	FooDB	F. W. Knapp. Some Characteristics of Eggplant and Avocado Poiyphenolases. J. Food Science. 30(6),...
Persicaria hydropiper	LOTUS Database	35616633
Phaseolus vulgaris	FooDB	PHENOL EXPLORER
Phoenix dactylifera	LOTUS Database	35616633
Phoenix hanceana var. formosana	KNApSAcK Database	22123792
Phoenix loureiroi	LOTUS Database	35616633
Phyllanthus emblica	KNApSAcK Database	22123792
Phyllanthus klotzschianus	LOTUS Database	35616633
Phyllanthus niruri	LOTUS Database	35616633
Phyllocladus alpinus	LOTUS Database	35616633
Phyllocladus trichomanoides	LOTUS Database	35616633
Picea abies	KNApSAcK Database	22123792
Pinus	FooDB	PHENOL EXPLORER
Pinus massoniana	LOTUS Database	35616633
Pinus sibirica L.	KNApSAcK Database	22123792
Pinus sylvestris	LOTUS Database	35616633
Pinus sylvestris L.	KNApSAcK Database	22123792
Pinus taeda	LOTUS Database	35616633
Piper nigrum L.	FooDB	PHENOL EXPLORER
Pistacia lentiscus	LOTUS Database	35616633
Pistacia vera	FooDB	PHENOL EXPLORER
Pisum sativum	FooDB	PHENOL EXPLORER
Platanus orientalis	LOTUS Database	35616633
Platanus x hispanica	LOTUS Database	35616633
Platycarya strobilacea	LOTUS Database	35616633
Podocarpus fasciculus	LOTUS Database	35616633
Polygonum cuspidatum	KNApSAcK Database	22123792
Polygonum hydropiper	KNApSAcK Database	22123792
Polygonum maritimum	LOTUS Database	35616633
Polylepis incana	LOTUS Database	35616633
Populus lasiocarpa	LOTUS Database	35616633
Populus tremula	LOTUS Database	35616633
Populus tremuloides	LOTUS Database	35616633
Potentilla anserina	LOTUS Database	35616633
Potentilla chrysantha	LOTUS Database	35616633
Potentilla erecta	LOTUS Database	35616633
Potentilla fruticosa	Plant	KNApSAcK
Potentilla viscosa	LOTUS Database	35616633
Prosopis juliflora	LOTUS Database	35616633
Prosopis nigra	KNApSAcK Database	22123792
Prosopis torquata	KNApSAcK Database	22123792
Prunus armeniaca	FooDB	PHENOL EXPLORER
Prunus avium	KNApSAcK Database	22123792
Prunus davidiana	LOTUS Database	35616633
Prunus domestica	FooDB	PHENOL EXPLORER
Prunus dulcis	FooDB	PHENOL EXPLORER
Prunus mume	LOTUS Database	35616633
Prunus persica	KNApSAcK Database	22123792
Prunus persica var. nucipersica	FooDB	PHENOL EXPLORER
Prunus persica var. persica	FooDB	PHENOL EXPLORER
Prunus prostrata	LOTUS Database	35616633
Prunus serrulata	LOTUS Database	35616633
Prunus spinosa	LOTUS Database	35616633
Prunus ssiori	LOTUS Database	35616633
Prunus tomentosa	KNApSAcK Database	22123792
Prunus yedoensis	LOTUS Database	35616633
Pseudotsuga menziesii	LOTUS Database	35616633
Psidium cattleianum	LOTUS Database	35616633
Psidium guajava	LOTUS Database	35616633
Punica granatum	KNApSAcK Database	22123792
Punica granatum L.	KNApSAcK Database	22123792
Pyrola incarnata	LOTUS Database	35616633
Pyrus communis	FooDB	18778075
Quercus acutissima	LOTUS Database	35616633
Quercus coccifera	LOTUS Database	35616633
Quercus dentata	LOTUS Database	35616633
Quercus glauca	LOTUS Database	35616633
Quercus ilex	LOTUS Database	35616633
Quercus marilandica	LOTUS Database	35616633
Quercus miyagii	LOTUS Database	35616633
Quercus robur	KNApSAcK Database	22123792
Rheum emodi	KNApSAcK Database	22123792
Rheum officinale	LOTUS Database	35616633
Rheum palmatum	KNApSAcK Database	22123792
Rheum rhabarbarum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rheum tanguticum	KNApSAcK Database	22123792
Rhizophora stylosa	LOTUS Database	35616633
Rhodiola crenulata	LOTUS Database	35616633
Rhodiola semenovii	LOTUS Database	35616633
Rhododendron brachycarpum ssp.brachycarpum	KNApSAcK Database	22123792
Rhododendron calophytum	KNApSAcK Database	22123792
Rhododendron catawbiense	KNApSAcK Database	22123792
Rhododendron Cunningham's white	KNApSAcK Database	22123792
Rhododendron dauricum	LOTUS Database	35616633
Rhododendron decorum	LOTUS Database	35616633
Rhododendron degronianum ssp. Heptamerum var. hondoense	KNApSAcK Database	22123792
Rhododendron dichroanthum ssp.scyphocalyx	KNApSAcK Database	22123792
Rhododendron fortunei	KNApSAcK Database	22123792
Rhododendron galactinum	KNApSAcK Database	22123792
Rhododendron insigne	KNApSAcK Database	22123792
Rhododendron kaempferi	KNApSAcK Database	22123792
Rhododendron micranthum	KNApSAcK Database	22123792
Rhododendron mucronatum	KNApSAcK Database	22123792
Rhododendron oreotrephes	KNApSAcK Database	22123792
Rhododendron ponticum	KNApSAcK Database	22123792
Rhododendron praevernum	KNApSAcK Database	22123792
Rhododendron smirnowii	KNApSAcK Database	22123792
Rhododendron spinuliferum	LOTUS Database	35616633
Rhododendron ungernii	KNApSAcK Database	22123792
Rhus glabra	LOTUS Database	35616633
Ribes fasciculatum var.chinense	KNApSAcK Database	22123792
Ribes nigrum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ribes rubrum	FooDB	PHENOL EXPLORER
Ribes uva-crispa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rodgersia sambucifolia	LOTUS Database	35616633
Rosa amblyotis	KNApSAcK Database	22123792
Rosa canina	LOTUS Database	35616633
Rosa chinensis	LOTUS Database	35616633
Rosa cymosa	KNApSAcK Database	22123792
Rosa henryi	LOTUS Database	35616633
Rosa laevigata	LOTUS Database	35616633
Rosa maximowicziana	KNApSAcK Database	22123792
Rosa roxburghii	LOTUS Database	35616633
Rosa rugosa	LOTUS Database	35616633
Rosa taiwanensis	LOTUS Database	35616633
Rosa transmorrisonensis	LOTUS Database	35616633
Rubus chamaemorus	FooDB	PHENOL EXPLORER
Rubus idaeus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rubus irenaeus	LOTUS Database	35616633
Rumex acetosa	LOTUS Database	35616633
Rumex patientia	KNApSAcK Database	22123792
Salacia chinensis	LOTUS Database	35616633
Salacia prinoides	KNApSAcK Database	22123792
Salix caprea	KNApSAcK Database	22123792
Salix gilgiana	LOTUS Database	35616633
Salix myrsinifolia	LOTUS Database	35616633
Salix sachalinensis	LOTUS Database	35616633
Salvia officinalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Salvia rosmarinus	FooDB	PHENOL EXPLORER
Sanguisorba alpina	LOTUS Database	35616633
Sanguisorba officinalis	LOTUS Database	35616633
Saxifraga cuneifolia	LOTUS Database	35616633
Schisandra plena	LOTUS Database	35616633
Schisandra propinqua	LOTUS Database	35616633
Schotia brachypetala	KNApSAcK Database	22123792
Schotia latifolia	LOTUS Database	35616633
Scolopia spinosa	LOTUS Database	35616633
Scurrula atropurpurea	KNApSAcK Database	22123792
Solanum lycopersicum var. lycopersicum	FooDB	PHENOL EXPLORER
Solanum melongena	FooDB	F. W. Knapp. Some Characteristics of Eggplant and Avocado Poiyphenolases. J. Food Science. 30(6),...
Solanum tuberosum	FooDB	PHENOL EXPLORER
Solanum tuberosum subsp. Andigena	KNApSAcK Database	22123792
Sophora flavescens	KNApSAcK Database	22123792
Sophora japonica	KNApSAcK Database	22123792
Sorbus decora	LOTUS Database	35616633
Sorbus tianschanica	LOTUS Database	35616633
Sorghum bicolor	LOTUS Database	35616633
Spiraea hypericifolia	LOTUS Database	35616633
Swietenia mahagoni	LOTUS Database	35616633
Syzygium aromaticum	FooDB	PHENOL EXPLORER
Syzygium malaccense	LOTUS Database	35616633
Taxodium distichum	LOTUS Database	35616633
Taxus fuana	KNApSAcK Database	22123792
Taxus mairei	LOTUS Database	35616633
Taxus yunnanensis	KNApSAcK Database	22123792
Terminalia brachystemma	LOTUS Database	35616633
Tetracentron sinense	LOTUS Database	35616633
Thalassia ciliatum	KNApSAcK Database	22123792
Theobroma cacao	FooDB	KNAPSACK
Theobroma cacao L.	KNApSAcK Database	22123792
Theobroma grandiflorum	KNApSAcK Database	22123792
Thujopsis dolabrata	LOTUS Database	35616633
Toona sinensis	KNApSAcK Database	22123792
Trachycarpus fortunei	KNApSAcK Database	22123792
Trewia nudiflora	LOTUS Database	35616633
Tripterospermum chinense	LOTUS Database	35616633
Tripterygium hypoglaucum	KNApSAcK Database	22123792
Triticum aestivum	FooDB	PHENOL EXPLORER
Typha capensis	LOTUS Database	35616633
Typha capensis (Rohrb.) N. E. Br	KNApSAcK Database	22123792
Ulmus davidiana	LOTUS Database	35616633
Ulmus laevis	LOTUS Database	35616633
Ulmus pumila	KNApSAcK Database	22123792
Uncaria gambir	KNApSAcK Database	22123792
Uncaria guianensis	LOTUS Database	35616633
Uncaria lanosa	KNApSAcK Database	22123792
Uncaria rhynchophylla	LOTUS Database	35616633
Uncaria sinensis	LOTUS Database	35616633
Vaccinium angustifolium	LOTUS Database	35616633
Vaccinium corymbosum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vaccinium macrocarpon	LOTUS Database	35616633
Vaccinium myrtillus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vaccinium oxycoccos	FooDB	PHENOL EXPLORER
Vaccinium reticulatum	LOTUS Database	35616633
Vaccinium vitis-idaea	KNApSAcK Database	22123792
Vachellia erioloba	LOTUS Database	35616633
Vachellia nilotica	LOTUS Database	35616633
Viburnum cylindricum	LOTUS Database	35616633
Viburnum opulus	LOTUS Database	35616633
Viburnum rhytidophyllum	LOTUS Database	35616633
Vicia faba	KNApSAcK Database	22123792
Vigna angularis	KNApSAcK Database	22123792
Visnea mocanera	LOTUS Database	35616633
Vitis labrusca	FooDB	PHENOL EXPLORER
Vitis vinifera	KNApSAcK Database	22123792
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Wisteria floribunda	LOTUS Database	35616633
Wisteria sinensis	KNApSAcK Database	22123792
Woodwardia orientalis	LOTUS Database	35616633
Xylocarpus granatum	KNApSAcK Database	22123792
Zanthoxylum piperitum	LOTUS Database	35616633
Zea mays L.	FooDB	PHENOL EXPLORER
Zingiber officinale	FooDB	PHENOL EXPLORER
Ziziphus jujuba	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

catechin (CHEBI:15600 )
Flavans, Flavanols and Leucoanthocyanidins (C06562 )
Flavan 3-ols (C06562 )
Condensed tannins (Proanthocyanidins) (C06562 )
Flavans, Flavanols and Leucoanthocyanidins (LMPK12020001 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	214 °C	Not Available
Boiling Point	630.38 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	63110 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.51	Perrissoud, D., & Testa, B. (1986). Inhibiting or potentiating effects of flavonoids on carbon tetrachloride-induced toxicity in isolated rat hepatocytes. Arzneimittel-forschung, 36(8), 1249-1253.

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	1.02	ALOGPS
logP	1.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74 m³·mol⁻¹	ChemAxon
Polarizability	27.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0002780

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Catechin

METLIN ID

3419

PubChem Compound

9064

PDB ID

Not Available

ChEBI ID

15600

Good Scents ID

rw1539671

References

General References

Yang CS, Lee MJ, Chen L: Human salivary tea catechin levels and catechin esterase activities: implication in human cancer prevention studies. Cancer Epidemiol Biomarkers Prev. 1999 Jan;8(1):83-9. [PubMed:9950244 ]
Murphy KJ, Chronopoulos AK, Singh I, Francis MA, Moriarty H, Pike MJ, Turner AH, Mann NJ, Sinclair AJ: Dietary flavanols and procyanidin oligomers from cocoa (Theobroma cacao) inhibit platelet function. Am J Clin Nutr. 2003 Jun;77(6):1466-73. [PubMed:12791625 ]
Sano A, Yamakoshi J, Tokutake S, Tobe K, Kubota Y, Kikuchi M: Procyanidin B1 is detected in human serum after intake of proanthocyanidin-rich grape seed extract. Biosci Biotechnol Biochem. 2003 May;67(5):1140-3. [PubMed:12834296 ]
DuPont MS, Bennett RN, Mellon FA, Williamson G: Polyphenols from alcoholic apple cider are absorbed, metabolized and excreted by humans. J Nutr. 2002 Feb;132(2):172-5. [PubMed:11823574 ]
Lhoste EF, Ouriet V, Bruel S, Flinois JP, Brezillon C, Magdalou J, Cheze C, Nugon-Baudon L: The human colonic microflora influences the alterations of xenobiotic-metabolizing enzymes by catechins in male F344 rats. Food Chem Toxicol. 2003 May;41(5):695-702. [PubMed:12659723 ]
Keen CL: Chocolate: food as medicine/medicine as food. J Am Coll Nutr. 2001 Oct;20(5 Suppl):436S-439S; discussion 440S-442S. [PubMed:11603654 ]
Ito H, Gonthier MP, Manach C, Morand C, Mennen L, Remesy C, Scalbert A: Polyphenol levels in human urine after intake of six different polyphenol-rich beverages. Br J Nutr. 2005 Oct;94(4):500-9. [PubMed:16197573 ]
Roura E, Andres-Lacueva C, Estruch R, Lamuela-Raventos RM: Total polyphenol intake estimated by a modified Folin-Ciocalteu assay of urine. Clin Chem. 2006 Apr;52(4):749-52. Epub 2006 Feb 9. [PubMed:16469857 ]
Li C, Lee MJ, Sheng S, Meng X, Prabhu S, Winnik B, Huang B, Chung JY, Yan S, Ho CT, Yang CS: Structural identification of two metabolites of catechins and their kinetics in human urine and blood after tea ingestion. Chem Res Toxicol. 2000 Mar;13(3):177-84. [PubMed:10725114 ]
Pignatelli P, Di Santo S, Buchetti B, Sanguigni V, Brunelli A, Violi F: Polyphenols enhance platelet nitric oxide by inhibiting protein kinase C-dependent NADPH oxidase activation: effect on platelet recruitment. FASEB J. 2006 Jun;20(8):1082-9. [PubMed:16770007 ]
Tsuchiya H, Sato M, Kato H, Okubo T, Juneja LR, Kim M: Simultaneous determination of catechins in human saliva by high-performance liquid chromatography. J Chromatogr B Biomed Sci Appl. 1997 Dec 5;703(1-2):253-8. [PubMed:9448083 ]
Lotito SB, Fraga CG: Ascorbate protects (+)-catechin from oxidation both in a pure chemical system and human plasma. Biol Res. 2000;33(2):151-7. [PubMed:15693282 ]
Filipe P, Silva JN, Haigle J, Freitas JP, Fernandes A, Santus R, Morliere P: Contrasting action of flavonoids on phototoxic effects induced in human skin fibroblasts by UVA alone or UVA plus cyamemazine, a phototoxic neuroleptic. Photochem Photobiol Sci. 2005 May;4(5):420-8. Epub 2005 Apr 5. [PubMed:15875075 ]
Lotito SB, Fraga CG: (+)-Catechin as antioxidant: mechanisms preventing human plasma oxidation and activity in red wines. Biofactors. 1999;10(2-3):125-30. [PubMed:10609873 ]
Farivar-Mohseni H, Kandzari SJ, Zaslau S, Riggs DR, Jackson BJ, McFadden DW: Synergistic effects of Cox-1 and -2 inhibition on bladder and prostate cancer in vitro. Am J Surg. 2004 Nov;188(5):505-10. [PubMed:15546559 ]

Showing NP-Card for Catechin (NP0000179)

MOL for NP0000179 (Catechin)

3D MOL for NP0000179 (Catechin)

3D SDF for NP0000179 (Catechin)

3D-SDF for NP0000179 (Catechin)

PDB for NP0000179 (Catechin)

3D PDB for NP0000179 (Catechin)

SMILES for NP0000179 (Catechin)

INCHI for NP0000179 (Catechin)

Structure for NP0000179 (Catechin)

3D Structure for NP0000179 (Catechin)