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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 15:12:09 UTC
Update Date2022-03-07 02:49:16 UTC
HMDB IDHMDB0002780
Secondary Accession Numbers
  • HMDB02780
Metabolite Identification
Common NameCatechin
DescriptionCatechin, 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
Data?1582752256
Synonyms
ValueSource
(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-olChEBI
(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-olChEBI
(+)-CatecholChEBI
(+)-Cyanidan-3-olChEBI
(2R,3S)-(+)-CatechinChEBI
(2R,3S)-CatechinChEBI
(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolChEBI
Catechuic acidChEBI
CianidanolChEBI
CyanidanolChEBI
D-CatechinChEBI
CatechuateGenerator
(+)-CatechinHMDB, MeSH
(+)-Catechin hydrateHMDB
(+)-CyanidanolHMDB, MeSH
(+/-)-catechinHMDB
(+/-)-catechin hydrateHMDB
3,3',4',5,7-FlavanpentolHMDB, MeSH
BiocatechinHMDB
CatechinateHMDB
Catechinic acidHMDB, MeSH
CatergenHMDB, MeSH
CianidanolumHMDB
CianidolHMDB
D-(+)-CatechinHMDB
trans3,3,4,5,7 PentahydroxyflavaneHMDB
YK-85 light yellow powder 85HMDB
Acid, catechinicMeSH, HMDB
KB-53MeSH, HMDB
ZymaMeSH, HMDB
Cyanidanol 3MeSH, HMDB
Cyanidanol-3MeSH, HMDB
KB 53MeSH, HMDB
Acid, catechuicMeSH, HMDB
(+)-Cyanidanol-3MeSH, HMDB
EpicatechinMeSH, HMDB
CatechinMeSH
(-)-EpicatechinMeSH, HMDB
(+)-(2R:3S)-5,7,3',4'-Tetrahydroxyflavan-3-olPhytoBank
(+)-(2R:3S)-5,7,3’,4’-Tetrahydroxyflavan-3-olPhytoBank
(+)-3’,4’,5,7-Tetrahydroxy-2,3-trans-flavan-3-olPhytoBank
(+)-CianidanolPhytoBank
3-Cyanidanol, (+)-PhytoBank
CyanidolPhytoBank
DexcyanidanolPhytoBank
trans-(+)-3,3',4',5,7-FlavanpentolPhytoBank
trans-(+)-3,3’,4’,5,7-FlavanpentolPhytoBank
Chemical FormulaC15H14O6
Average Molecular Weight290.2681
Monoisotopic Molecular Weight290.07903818
IUPAC Name(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Traditional Name(+)-catechol
CAS Registry Number154-23-4
SMILES
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
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 KeyPFTAWBLQPZVEMU-DZGCQCFKSA-N
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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechins
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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point214 °CNot Available
Boiling Point630.38 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility63110 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.51PERRISSOUD,D & TESTA,B (1986)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker159.95530932474
[M+H]+Baker165.18330932474
[M-H]-Not Available159.955http://allccs.zhulab.cn/database/detail?ID=AllCCS00001934
[M+H]+Not Available165.183http://allccs.zhulab.cn/database/detail?ID=AllCCS00001934
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.64 g/LALOGPS
logP1.02ALOGPS
logP1.8ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity74 m³·mol⁻¹ChemAxon
Polarizability27.89 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+166.99531661259
DarkChem[M-H]-165.66631661259
DeepCCS[M+H]+170.30630932474
DeepCCS[M-H]-167.94830932474
DeepCCS[M-2H]-201.8230932474
DeepCCS[M+Na]+177.04830932474
AllCCS[M+H]+168.132859911
AllCCS[M+H-H2O]+164.432859911
AllCCS[M+NH4]+171.432859911
AllCCS[M+Na]+172.432859911
AllCCS[M-H]-167.332859911
AllCCS[M+Na-2H]-166.932859911
AllCCS[M+HCOO]-166.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CatechinO[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C14436.3Standard polar33892256
CatechinO[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C13029.0Standard non polar33892256
CatechinO[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C13065.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Catechin,1TMS,isomer #1C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C13049.8Semi standard non polar33892256
Catechin,1TMS,isomer #1C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C13049.8Semi standard non polar33892256
Catechin,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O23030.9Semi standard non polar33892256
Catechin,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O23030.9Semi standard non polar33892256
Catechin,1TMS,isomer #3C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C13091.6Semi standard non polar33892256
Catechin,1TMS,isomer #3C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C13091.6Semi standard non polar33892256
Catechin,1TMS,isomer #4C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O3082.9Semi standard non polar33892256
Catechin,1TMS,isomer #4C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O3082.9Semi standard non polar33892256
Catechin,1TMS,isomer #5C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O3085.4Semi standard non polar33892256
Catechin,1TMS,isomer #5C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O3085.4Semi standard non polar33892256
Catechin,2TMS,isomer #1C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O22981.9Semi standard non polar33892256
Catechin,2TMS,isomer #1C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O22981.9Semi standard non polar33892256
Catechin,2TMS,isomer #10C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C2976.2Semi standard non polar33892256
Catechin,2TMS,isomer #10C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C2976.2Semi standard non polar33892256
Catechin,2TMS,isomer #2C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C12969.7Semi standard non polar33892256
Catechin,2TMS,isomer #2C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C12969.7Semi standard non polar33892256
Catechin,2TMS,isomer #3C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O3009.1Semi standard non polar33892256
Catechin,2TMS,isomer #3C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O3009.1Semi standard non polar33892256
Catechin,2TMS,isomer #4C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O3012.0Semi standard non polar33892256
Catechin,2TMS,isomer #4C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O3012.0Semi standard non polar33892256
Catechin,2TMS,isomer #5C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C12914.9Semi standard non polar33892256
Catechin,2TMS,isomer #5C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C12914.9Semi standard non polar33892256
Catechin,2TMS,isomer #6C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O2956.2Semi standard non polar33892256
Catechin,2TMS,isomer #6C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O2956.2Semi standard non polar33892256
Catechin,2TMS,isomer #7C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O2959.4Semi standard non polar33892256
Catechin,2TMS,isomer #7C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O2959.4Semi standard non polar33892256
Catechin,2TMS,isomer #8C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C12992.7Semi standard non polar33892256
Catechin,2TMS,isomer #8C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C12992.7Semi standard non polar33892256
Catechin,2TMS,isomer #9C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C12987.2Semi standard non polar33892256
Catechin,2TMS,isomer #9C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C12987.2Semi standard non polar33892256
Catechin,3TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C12818.8Semi standard non polar33892256
Catechin,3TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C12818.8Semi standard non polar33892256
Catechin,3TMS,isomer #10C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C12852.0Semi standard non polar33892256
Catechin,3TMS,isomer #10C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C12852.0Semi standard non polar33892256
Catechin,3TMS,isomer #2C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O2835.3Semi standard non polar33892256
Catechin,3TMS,isomer #2C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O2835.3Semi standard non polar33892256
Catechin,3TMS,isomer #3C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O2846.6Semi standard non polar33892256
Catechin,3TMS,isomer #3C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O2846.6Semi standard non polar33892256
Catechin,3TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C12802.4Semi standard non polar33892256
Catechin,3TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C12802.4Semi standard non polar33892256
Catechin,3TMS,isomer #5C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C12810.0Semi standard non polar33892256
Catechin,3TMS,isomer #5C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C12810.0Semi standard non polar33892256
Catechin,3TMS,isomer #6C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C2889.8Semi standard non polar33892256
Catechin,3TMS,isomer #6C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C2889.8Semi standard non polar33892256
Catechin,3TMS,isomer #7C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C12879.4Semi standard non polar33892256
Catechin,3TMS,isomer #7C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C12879.4Semi standard non polar33892256
Catechin,3TMS,isomer #8C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12882.9Semi standard non polar33892256
Catechin,3TMS,isomer #8C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12882.9Semi standard non polar33892256
Catechin,3TMS,isomer #9C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C2856.8Semi standard non polar33892256
Catechin,3TMS,isomer #9C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C2856.8Semi standard non polar33892256
Catechin,4TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C12849.5Semi standard non polar33892256
Catechin,4TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C12849.5Semi standard non polar33892256
Catechin,4TMS,isomer #2C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12852.9Semi standard non polar33892256
Catechin,4TMS,isomer #2C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12852.9Semi standard non polar33892256
Catechin,4TMS,isomer #3C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C2821.7Semi standard non polar33892256
Catechin,4TMS,isomer #3C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C2821.7Semi standard non polar33892256
Catechin,4TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C12821.4Semi standard non polar33892256
Catechin,4TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C12821.4Semi standard non polar33892256
Catechin,4TMS,isomer #5C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12896.1Semi standard non polar33892256
Catechin,4TMS,isomer #5C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12896.1Semi standard non polar33892256
Catechin,5TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12897.5Semi standard non polar33892256
Catechin,5TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C12897.5Semi standard non polar33892256
Catechin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C13359.0Semi standard non polar33892256
Catechin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C13359.0Semi standard non polar33892256
Catechin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O23331.0Semi standard non polar33892256
Catechin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O23331.0Semi standard non polar33892256
Catechin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C13363.2Semi standard non polar33892256
Catechin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C13363.2Semi standard non polar33892256
Catechin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O3374.5Semi standard non polar33892256
Catechin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O3374.5Semi standard non polar33892256
Catechin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O3381.8Semi standard non polar33892256
Catechin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O3381.8Semi standard non polar33892256
Catechin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O23518.1Semi standard non polar33892256
Catechin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O23518.1Semi standard non polar33892256
Catechin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C3542.1Semi standard non polar33892256
Catechin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C3542.1Semi standard non polar33892256
Catechin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C13500.6Semi standard non polar33892256
Catechin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C13500.6Semi standard non polar33892256
Catechin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O3575.2Semi standard non polar33892256
Catechin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O3575.2Semi standard non polar33892256
Catechin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3559.2Semi standard non polar33892256
Catechin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3559.2Semi standard non polar33892256
Catechin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13450.5Semi standard non polar33892256
Catechin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13450.5Semi standard non polar33892256
Catechin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O3498.3Semi standard non polar33892256
Catechin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O3498.3Semi standard non polar33892256
Catechin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC=C1O3472.3Semi standard non polar33892256
Catechin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC=C1O3472.3Semi standard non polar33892256
Catechin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C13539.2Semi standard non polar33892256
Catechin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C13539.2Semi standard non polar33892256
Catechin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13504.9Semi standard non polar33892256
Catechin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13504.9Semi standard non polar33892256
Catechin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13546.6Semi standard non polar33892256
Catechin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13546.6Semi standard non polar33892256
Catechin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13617.1Semi standard non polar33892256
Catechin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13617.1Semi standard non polar33892256
Catechin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O3600.4Semi standard non polar33892256
Catechin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O3600.4Semi standard non polar33892256
Catechin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3593.4Semi standard non polar33892256
Catechin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3593.4Semi standard non polar33892256
Catechin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C13583.6Semi standard non polar33892256
Catechin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C13583.6Semi standard non polar33892256
Catechin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13584.1Semi standard non polar33892256
Catechin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13584.1Semi standard non polar33892256
Catechin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3623.8Semi standard non polar33892256
Catechin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3623.8Semi standard non polar33892256
Catechin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13659.0Semi standard non polar33892256
Catechin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13659.0Semi standard non polar33892256
Catechin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13627.1Semi standard non polar33892256
Catechin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13627.1Semi standard non polar33892256
Catechin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C3610.5Semi standard non polar33892256
Catechin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C3610.5Semi standard non polar33892256
Catechin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13761.3Semi standard non polar33892256
Catechin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13761.3Semi standard non polar33892256
Catechin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13742.8Semi standard non polar33892256
Catechin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13742.8Semi standard non polar33892256
Catechin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3723.2Semi standard non polar33892256
Catechin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3723.2Semi standard non polar33892256
Catechin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13725.7Semi standard non polar33892256
Catechin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13725.7Semi standard non polar33892256
Catechin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13782.0Semi standard non polar33892256
Catechin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13782.0Semi standard non polar33892256
Catechin,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13906.0Semi standard non polar33892256
Catechin,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13906.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Catechin GC-EI-TOF (Non-derivatized)splash10-014i-0749000000-e5b0b7512526810c17582017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Catechin GC-EI-TOF (Non-derivatized)splash10-014i-0749000000-e5b0b7512526810c17582018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Catechin GC-EI-TOF (Non-derivatized)splash10-014i-0749000000-e5b0b7512526810c17582018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Catechin GC-EI-TOF (Non-derivatized)splash10-014i-0749000000-e5b0b7512526810c17582018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Catechin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0940000000-3790a10ce8b93dcb92362017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Catechin GC-MS (5 TMS) - 70eV, Positivesplash10-000i-3130069000-ca0968505fc89dd826402017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Catechin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Catechin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Catechin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-000i-0190000000-0b55363090666c3a1f0f2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-0ab9-0900000000-5dfb75ce17e0aea0642b2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-003r-9000000000-ae956114187e6320ae3a2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-0079-0900000000-dd93ef481c2fea84d4a22012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-052r-0980000000-97f9a54412368150d2772012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin ESI-TOF 10V, Negative-QTOFsplash10-000i-0090010000-6ebf1de8cc1ea492a6302017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin ESI-TOF 20V, Negative-QTOFsplash10-052k-0960000000-77945100b7a1f6311aea2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin ESI-TOF , Negative-QTOFsplash10-052k-0960000000-77945100b7a1f6311aea2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin ESI-TOF 26V, Negative-QTOFsplash10-05fr-0920000000-e829a07f24435afac7432017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin ESI-TOF 10V, Negative-QTOFsplash10-000i-0090010000-6ebf1de8cc1ea492a6302017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin ESI-TOF 20V, Negative-QTOFsplash10-052k-0960000000-77945100b7a1f6311aea2017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin ESI-TOF , Negative-QTOFsplash10-000i-0090000000-25414078e505f01936242017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin ESI-TOF 26V, Negative-QTOFsplash10-05fr-0920000000-e829a07f24435afac7432017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin DI-ESI-qTof , Positive-QTOFsplash10-000i-0910000000-a98df14e459446ae6ae22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin DI-ESI-qTof , Positive-QTOFsplash10-00di-0090000000-142161e341ec3ee68a3a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin DI-ESI-qTof , Negative-QTOFsplash10-0fga-0980000000-3406dfb006e610eb6fce2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin LC-ESI-QTOF , negative-QTOFsplash10-000i-0090000000-466d29d8274d012f2ea32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin LC-ESI-QTOF , negative-QTOFsplash10-0pds-0970000000-2631ce85b21e594126942017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Catechin LC-ESI-QTOF , negative-QTOFsplash10-05fr-1900000000-3424d3d2af180d7eabd32017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Catechin 10V, Positive-QTOFsplash10-0006-0590000000-aff1c3cc94786f87cacf2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Catechin 20V, Positive-QTOFsplash10-000i-0920000000-5e84c0d9207a0a018ab42016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Catechin 40V, Positive-QTOFsplash10-05fr-4900000000-3e525d17e0b05647387a2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Catechin 10V, Negative-QTOFsplash10-000i-0290000000-52e8123f5ed55bc479622016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Catechin 20V, Negative-QTOFsplash10-000i-0940000000-cfcd9b4e416f64a269162016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Catechin 40V, Negative-QTOFsplash10-0a6r-2910000000-be77474275eeee51824b2016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, Methanol, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Bladder
  • Fibroblasts
  • Intestine
  • Platelet
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.650 +/- 0.009 uMAdult (>18 years old)Female
Normal
details
BloodDetected and Quantified1.223 +/- 0.147 uMAdult (>18 years old)Female
Normal
details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 124 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 124 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 124 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.0058 +/- 0.011 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.00667 umol/mmol creatinineAdult (>18 years old)Both
Normal
details
UrineDetected and Quantified0.0125 +/- 0.0110 umol/mmol creatinineAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound ID124
FooDB IDFDB002571
KNApSAcK IDC00000947
Chemspider ID8711
KEGG Compound IDC06562
BioCyc IDCPD-1961
BiGG IDNot Available
Wikipedia LinkCatechin
METLIN ID3419
PubChem Compound9064
PDB IDNot Available
ChEBI ID15600
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1539671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. 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 ]
  7. 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 ]
  8. 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 ]
  9. 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 ]
  10. 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 ]
  11. 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 ]
  12. 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 ]
  13. 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 ]
  14. 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 ]
  15. 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 ]