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Showing metabocard for Caffeic acid (HMDB0001964)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:29 UTC
Update Date2023-02-21 17:15:59 UTC
HMDB IDHMDB0001964
Secondary Accession Numbers
  • HMDB01964
Metabolite Identification
Common NameCaffeic acid
DescriptionCaffeic acid, also known as trans-caffeate or sodium caffeate, belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. The trans-isomer of caffeic acid. Caffeic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Caffeic acid has been detected, but not quantified in, several different foods, such as dandelions, green beans, common grapes, common beans, and sweet cherries. This could make caffeic acid a potential biomarker for the consumption of these foods.
Structure
Data?1676999759
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001964 (Caffeic acid)


  Mrv1652309272007472D          

 13 13  0  0  0  0            999 V2000
   -0.8703    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
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3D MOL for HMDB0001964 (Caffeic acid)

HMDB0001964
     RDKit          3D
Caffeic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    4.0991    1.0388   -0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -0.1557   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -1.1276   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.5006   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.4188   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    0.1452   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -1.1161    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.3363    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -0.2846    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -0.4964    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.9903    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    2.0338    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    1.1945    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   -1.8202    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -1.5487   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    1.4544   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -1.9766    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -2.3683    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    0.2746    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    2.9671    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    2.2137   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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3D SDF for HMDB0001964 (Caffeic acid)


  Mrv1652309272007472D          

 13 13  0  0  0  0            999 V2000
   -0.8703    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001964

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

> <INCHI_KEY>
QAIPRVGONGVQAS-DUXPYHPUSA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.1574

> <EXACT_MASS>
180.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.335364136589572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.5289556166666665

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.276437669500657

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6438401388538604

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283746523508147

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
47.021699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caffeic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001964 (Caffeic acid)

HMDB0001964
     RDKit          3D
Caffeic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    4.0991    1.0388   -0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -0.1557   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -1.1276   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.5006   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.4188   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    0.1452   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -1.1161    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.3363    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -0.2846    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -0.4964    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.9903    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    2.0338    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    1.1945    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   -1.8202    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -1.5487   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    1.4544   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -1.9766    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -2.3683    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    0.2746    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    2.9671    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    2.2137   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 12 20  1  0
 13 21  1  0
M  END
Download

PDB for HMDB0001964 (Caffeic acid)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.625   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.958   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.292   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.292  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.958  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.625  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.291   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.043   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.376   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.376   3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.710   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.626   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.626  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0001964 (Caffeic acid)

COMPND    HMDB0001964
HETATM    1  O1  UNL     1       4.099   1.039  -0.639  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.814  -0.156  -0.522  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.786  -1.128  -0.585  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.391  -0.501  -0.313  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.462   0.419  -0.253  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.038   0.145  -0.048  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.482  -1.116   0.103  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.851  -1.336   0.297  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.728  -0.285   0.343  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.084  -0.496   0.534  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.227   0.990   0.193  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.146   2.034   0.244  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.879   1.194   0.003  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.867  -1.820   0.151  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.115  -1.549  -0.208  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.822   1.454  -0.368  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.188  -1.977   0.073  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.176  -2.368   0.408  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.736   0.275   0.569  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.783   2.967   0.135  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.491   2.214  -0.115  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    7   13
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   11
CONECT   10   19
CONECT   11   12   13   13
CONECT   12   20
CONECT   13   21
END
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SMILES for HMDB0001964 (Caffeic acid)

OC(=O)\C=C\C1=CC(O)=C(O)C=C1
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INCHI for HMDB0001964 (Caffeic acid)

InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4-Dihydroxy-trans-cinnamateChEBI
3,4-Dihydroxycinnamic acidChEBI
trans-CaffeateChEBI
3,4-Dihydroxy-trans-cinnamic acidGenerator
3,4-DihydroxycinnamateGenerator
CaffeateGenerator
Caffeic acid, monosodium saltHMDB
Caffeic acid, (e)-isomerHMDB
Sodium caffeateHMDB
(2E)-(3,4-Dihydroxyphenyl)-2-propenoic acidHMDB
(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acidHMDB
(e)-3,4-Dihydroxycinnamic acidHMDB
(e)-3-(3,4-Dihydroxyphenyl)-2-propenoic acidHMDB
(e)-3-(3,4-Dihydroxyphenyl)acrylic acidHMDB
(e)-Caffeic acidHMDB
3,4-Dihydroxybenzeneacrylic acidHMDB
3-(3,4-Dihydroxyphenyl)-2-propenoic acidHMDB
3-(3,4-Dihydroxyphenyl)propenoic acidHMDB
4-(2'-Carboxyvinyl)-1,2-dihydroxybenzeneHMDB
4-(2-Carboxyethenyl)-1,2-dihydroxybenzeneHMDB
4-(2’-carboxyvinyl)-1,2-dihydroxybenzeneHMDB
DHCAHMDB
trans-3,4-Dihydroxycinnamic acidHMDB
Caffeic acidHMDB
3',4'-Dihydroxycinnamic acidHMDB
(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoic acid;HMDB
Chemical FormulaC9H8O4
Average Molecular Weight180.1574
Monoisotopic Molecular Weight180.042258744
IUPAC Name(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Traditional Namecaffeic acid
CAS Registry Number501-16-6
SMILES
OC(=O)\C=C\C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
InChI KeyQAIPRVGONGVQAS-DUXPYHPUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids
Alternative Parents
Substituents
  • Cinnamic acid
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point225 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.15SANGSTER (1993)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg130.71430932474
[M-H]-Not Available133.4http://allccs.zhulab.cn/database/detail?ID=AllCCS00002155
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.61 g/LALOGPS
logP1.67ALOGPS
logP1.53ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.64ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.02 m³·mol⁻¹ChemAxon
Polarizability17.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+138.43632859911
AllCCS[M-H]-135.55532859911
DeepCCS[M+H]+139.75130932474
DeepCCS[M-H]-137.35630932474
DeepCCS[M-2H]-171.48430932474
DeepCCS[M+Na]+145.96930932474
AllCCS[M+H]+138.432859911
AllCCS[M+H-H2O]+134.232859911
AllCCS[M+NH4]+142.432859911
AllCCS[M+Na]+143.532859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-136.332859911
AllCCS[M+HCOO]-137.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Caffeic acidOC(=O)\C=C\C1=CC(O)=C(O)C=C13629.6Standard polar33892256
Caffeic acidOC(=O)\C=C\C1=CC(O)=C(O)C=C11854.3Standard non polar33892256
Caffeic acidOC(=O)\C=C\C1=CC(O)=C(O)C=C11936.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Caffeic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O)C(O)=C12182.0Semi standard non polar33892256
Caffeic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O2036.4Semi standard non polar33892256
Caffeic acid,1TMS,isomer #3C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O)C=C1O2059.3Semi standard non polar33892256
Caffeic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C12100.4Semi standard non polar33892256
Caffeic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C12086.1Semi standard non polar33892256
Caffeic acid,2TMS,isomer #3C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O)C=C1O[Si](C)(C)C2090.2Semi standard non polar33892256
Caffeic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12131.4Semi standard non polar33892256
Caffeic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O)C(O)=C12426.0Semi standard non polar33892256
Caffeic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O2319.3Semi standard non polar33892256
Caffeic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O)C=C1O2338.2Semi standard non polar33892256
Caffeic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12644.7Semi standard non polar33892256
Caffeic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12606.5Semi standard non polar33892256
Caffeic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O)C=C1O[Si](C)(C)C(C)(C)C2647.2Semi standard non polar33892256
Caffeic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12874.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Caffeic acid GC-MS (3 TMS)splash10-014i-1593000000-b24e97b50ed1f50252f32014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Caffeic acid EI-B (Non-derivatized)splash10-001i-9800000000-bae43e98e22babcbf5a72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Caffeic acid EI-B (Non-derivatized)splash10-000i-9600000000-6140146b8e32bda5e3c92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Caffeic acid GC-EI-TOF (Non-derivatized)splash10-014i-0593000000-16610dfa8ac4ac67a4c22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Caffeic acid GC-MS (Non-derivatized)splash10-014i-1593000000-b24e97b50ed1f50252f32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Caffeic acid GC-EI-TOF (Non-derivatized)splash10-014i-0592000000-1bb03bc99be6718d247e2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caffeic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-1900000000-6a963e50b910f05b68252016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caffeic acid GC-MS (3 TMS) - 70eV, Positivesplash10-00e9-5039000000-d55c6a31e04536d33b582017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caffeic acid 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 - Caffeic acid 20V, Negative-QTOFsplash10-000i-0900000000-90ad608487db4c1124692021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 20V, Negative-QTOFsplash10-001i-0900000000-dcc07d9a43defb5683a02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 10V, Negative-QTOFsplash10-000i-0900000000-762c7a39be8e2819bc512021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 40V, Negative-QTOFsplash10-0019-4900000000-e716811ee5cf56acce9e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 10V, Negative-QTOFsplash10-000i-0900000000-037f59c6ff1daadca2a02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 40V, Negative-QTOFsplash10-0019-6900000000-a67fe3c28be25c2fa72b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 30V, Negative-QTOFsplash10-0019-1900000000-62d755ec157c381054b32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 10V, Negative-QTOFsplash10-000i-0900000000-6c93facd0d3caabc67f12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 40V, Negative-QTOFsplash10-001r-0900000000-7b2d4553b6a25b853d4b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 20V, Negative-QTOFsplash10-000i-0900000000-3ed879b5217c5d703cd52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 20V, Negative-QTOFsplash10-000i-0900000000-bddc5a2872c93f7185ba2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 40V, Negative-QTOFsplash10-000i-9600000000-376ae5146fc0f93c9ff52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 10V, Negative-QTOFsplash10-004i-0900000000-7d707e3512f8df7d6c532021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 35V, Negative-QTOFsplash10-000i-0900000000-c904417e68f103c0c9632021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid DI-ESI-qTof , Positive-QTOFsplash10-03di-0900000000-f31bbdf32d6b72a381e72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 40V, Positive-QTOFsplash10-000i-9000000000-ad7b879926d9c809f9c82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 35V, Positive-QTOFsplash10-014s-1900000000-d3c79213f8f23833fadc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 10V, Positive-QTOFsplash10-03di-0900000000-3adb4dbfdaeb614b61e62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 40V, Positive-QTOFsplash10-000i-9000000000-8f7413c3605b295159312021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 20V, Positive-QTOFsplash10-03di-2900000000-467621cde3e4486ad6bf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 30V, Positive-QTOFsplash10-014i-0900000000-7fdae010c3ffe7ab11562021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 50V, Positive-QTOFsplash10-000i-9000000000-a67e2178525a89f45da92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 10V, Positive-QTOFsplash10-03di-0900000000-8407d64b83bf427de33f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 10V, Positive-QTOFsplash10-03dr-0900000000-91200c128446226f6ecb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Caffeic acid 10V, Positive-QTOFsplash10-03di-0900000000-2ec4b8c30dbd96e112282021-09-20HMDB team, MONAView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Epidermis
  • Platelet
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified2.12 +/- 1.547 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified1.943 +/- 1.055 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified3.915 +/- 1.695 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.702 +/- 0.223 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.366 +/- 0.088 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.241 +/- 0.041 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.428 +/- 0.147 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified2.434 +/- 2.174 uMAdult (>18 years old)Male
Normal		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.033 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0-18.887 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
FecesDetected and Quantified11.268 +/- 1.388 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified11.490 +/- 3.663 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified11.545 +/- 1.665 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified11.823 +/- 1.776 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified14.987 +/- 13.322 nmol/g wet fecesNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 457 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 457 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 457 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 457 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 457 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 457 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 457 details
UrineDetected and Quantified3.5 (1.2-22.9) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified2.1 (0.1-6.1) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified2.6 (1.2-4.1) umol/mmol creatinineAdolescent (13-18 years old)Both
Normal		 details
UrineDetected and Quantified0.16 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.41 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.0065 +/- 0.013 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.019 +/- 0.032 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.046 +/- 0.019 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.026 +/- 0.026 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.13 +/- 0.032 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.026 +/- 0.013 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.013 +/- 0.0065 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.620 +/- 0.240 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.760 +/- 0.567 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.317 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.0460-1.410 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.382 +/- 0.065 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. 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 IDDB01880
Phenol Explorer Compound IDNot Available
FooDB IDFDB002559
KNApSAcK IDC00000615
Chemspider ID600426
KEGG Compound IDC01481
BioCyc IDCPD-676
BiGG IDNot Available
Wikipedia LinkCaffeic_acid
METLIN IDNot Available
PubChem Compound689043
PDB IDNot Available
ChEBI ID16433
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [PubMed:8087979 ]
  2. Nakazawa T, Ohsawa K: Metabolites of orally administered Perilla frutescens extract in rats and humans. Biol Pharm Bull. 2000 Jan;23(1):122-7. [PubMed:10706426 ]
  3. Saija A, Tomaino A, Trombetta D, De Pasquale A, Uccella N, Barbuzzi T, Paolino D, Bonina F: In vitro and in vivo evaluation of caffeic and ferulic acids as topical photoprotective agents. Int J Pharm. 2000 Apr 10;199(1):39-47. [PubMed:10794925 ]
  4. Gonthier MP, Verny MA, Besson C, Remesy C, Scalbert A: Chlorogenic acid bioavailability largely depends on its metabolism by the gut microflora in rats. J Nutr. 2003 Jun;133(6):1853-9. [PubMed:12771329 ]
  5. Lafay S, Gil-Izquierdo A, Manach C, Morand C, Besson C, Scalbert A: Chlorogenic acid is absorbed in its intact form in the stomach of rats. J Nutr. 2006 May;136(5):1192-7. [PubMed:16614403 ]
  6. Quiles JL, Farquharson AJ, Simpson DK, Grant I, Wahle KW: Olive oil phenolics: effects on DNA oxidation and redox enzyme mRNA in prostate cells. Br J Nutr. 2002 Sep;88(3):225-34; discussion 223-4. [PubMed:12207832 ]
  7. Uno J, Tanaka R, Branchini ML, Aoki FH, Yarita K, Sano A, Fukushima K, Mikami Y, Nishimura K, Miyaji M: Atypical Cryptococcus neoformans isolate from an HIV-infected patient in Brazil. Nihon Ishinkin Gakkai Zasshi. 2001;42(3):127-32. [PubMed:11479533 ]
  8. Verma RP: A classical QSAR study on some platelet aggregation inhibitors. Mini Rev Med Chem. 2006 Apr;6(4):467-82. [PubMed:16613584 ]
  9. Li X, Yu C, Cai Y, Liu G, Jia J, Wang Y: Simultaneous determination of six phenolic constituents of danshen in human serum using liquid chromatography/tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 Jun 5;820(1):41-7. Epub 2005 Apr 19. [PubMed:15866491 ]
  10. Olthof MR, Hollman PC, Katan MB: Chlorogenic acid and caffeic acid are absorbed in humans. J Nutr. 2001 Jan;131(1):66-71. [PubMed:11208940 ]
  11. Mennen LI, Sapinho D, Ito H, Bertrais S, Galan P, Hercberg S, Scalbert A: Urinary flavonoids and phenolic acids as biomarkers of intake for polyphenol-rich foods. Br J Nutr. 2006 Jul;96(1):191-8. [PubMed:16870009 ]
  12. Kawaguchi H, Katsuyama Y, Danyao D, Kahar P, Nakamura-Tsuruta S, Teramura H, Wakai K, Yoshihara K, Minami H, Ogino C, Ohnishi Y, Kondo A: Caffeic acid production by simultaneous saccharification and fermentation of kraft pulp using recombinant Escherichia coli. Appl Microbiol Biotechnol. 2017 Jul;101(13):5279-5290. doi: 10.1007/s00253-017-8270-0. Epub 2017 Apr 10. [PubMed:28396925 ]

Enzymes

Enzyme Details
1. Arachidonate 5-lipoxygenase
General function:
Involved in metal ion binding
Specific function:
Catalyzes the first step in leukotriene biosynthesis, and thereby plays a role in inflammatory processes.
Gene Name:
ALOX5
Uniprot ID:
P09917
Molecular weight:
77982.595