Hmdb loader

Showing metabocard for Coniferyl alcohol (HMDB0012915)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:09:47 UTC
Update Date2023-02-21 17:17:51 UTC
HMDB IDHMDB0012915
Secondary Accession Numbers
  • HMDB12915
Metabolite Identification
Common NameConiferyl alcohol
DescriptionConiferyl alcohol (CAS: 458-35-5), also known as coniferol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Coniferyl alcohol is an organic compound. When copolymerized with related aromatic compounds, coniferyl alcohol forms lignin or lignans. Coniferyl alcohol is an intermediate in the biosynthesis of eugenol, stilbenoids, and coumarin. Outside of the human body, coniferyl alcohol has been detected, but not quantified in, several different foods, such as common sages, chestnuts, cereals and cereal products, gingers, and cashew nuts. This could make coniferyl alcohol a potential biomarker for the consumption of these foods. Gum benzoin contains a significant amount of coniferyl alcohol and its esters. Coniferyl alcohol is an organic compound. This colourless crystalline solid is a phytochemical, one of the monolignols. It is synthesized via the phenylpropanoid biochemical pathway.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012915 (Coniferyl alcohol)

  Mrv1652307212017192D          

 13 13  0  0  0  0            999 V2000
10000.732310000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447010000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.161810000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.876610000.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.878910000.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.163310000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8789 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.021210000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.306710000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.592210000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5922 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3066 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0212 9999.5878    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012915 (Coniferyl alcohol)

HMDB0012915
     RDKit          3D
Coniferyl alcohol
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.9740   -2.0024    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -0.6597    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    0.1744   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324   -0.2239    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    0.6276   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    0.2374    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.9505    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -1.2189    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -0.0583    0.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    1.9241   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    2.3628   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    1.4788   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    1.9624   -0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -2.6083   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   -2.2924    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501   -2.3356    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -1.2617    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    0.9951   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -1.7323    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -2.0543   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   -1.4396    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    0.1452   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    2.6425   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    3.3903   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    2.8972   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0012915 (Coniferyl alcohol)

  Mrv1652307212017192D          

 13 13  0  0  0  0            999 V2000
10000.732310000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447010000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.161810000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.876610000.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.878910000.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.163310000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8789 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.021210000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.306710000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.592210000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5922 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3066 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0212 9999.5878    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012915

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+

> <INCHI_KEY>
JMFRWRFFLBVWSI-NSCUHMNNSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.282518540398367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.3545751346666668

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.623272763542836

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.977738142035474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526341992450626

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
51.63660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coniferyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012915 (Coniferyl alcohol)

HMDB0012915
     RDKit          3D
Coniferyl alcohol
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.9740   -2.0024    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -0.6597    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    0.1744   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324   -0.2239    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    0.6276   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    0.2374    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.9505    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -1.2189    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -0.0583    0.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    1.9241   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    2.3628   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    1.4788   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    1.9624   -0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -2.6083   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   -2.2924    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501   -2.3356    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -1.2617    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    0.9951   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -1.7323    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -2.0543   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   -1.4396    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    0.1452   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    2.6425   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    3.3903   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    2.8972   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0012915 (Coniferyl alcohol)

HEADER    PROTEIN                                 21-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-20         0                                  
HETATM    1  C   UNK     0    8668.0348668.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.3688667.436   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8670.7028668.205   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8672.0368667.436   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8662.7078668.205   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8661.3718667.436   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8662.7078665.129   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8666.7068667.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.3738668.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8664.0398667.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.0398665.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.3728665.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.7068665.897   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6   10                                                       
CONECT    6    5                                                            
CONECT    7   11                                                            
CONECT    8    9   13    1                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11    5                                                  
CONECT   11   10   12    7                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0012915 (Coniferyl alcohol)

COMPND    HMDB0012915
HETATM    1  C1  UNL     1      -2.974  -2.002   0.505  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.029  -0.660   0.127  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.966   0.174  -0.073  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.632  -0.224   0.081  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.426   0.628  -0.124  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.815   0.237   0.029  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.228  -0.950   0.376  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.701  -1.219   0.498  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.394  -0.058   0.195  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.120   1.924  -0.497  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.177   2.363  -0.662  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.198   1.479  -0.446  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.511   1.962  -0.624  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.008  -2.608  -0.445  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.070  -2.292   1.047  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.850  -2.336   1.091  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.443  -1.262   0.378  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.579   0.995  -0.159  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.504  -1.732   0.572  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.018  -2.054  -0.152  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.879  -1.440   1.577  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.369   0.145  -0.771  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.917   2.642  -0.673  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.386   3.390  -0.956  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.706   2.897  -0.892  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   17
CONECT    5    6   10   10
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9   20   21
CONECT    9   22
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   13
CONECT   13   25
END
Download

SMILES for HMDB0012915 (Coniferyl alcohol)

COC1=C(O)C=CC(\C=C\CO)=C1
Download

INCHI for HMDB0012915 (Coniferyl alcohol)

InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
Download
View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Name4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
Traditional Nameconiferyl alcohol
CAS Registry Number32811-40-8
SMILES
COC1=C(O)C=CC(\C=C\CO)=C1
InChI Identifier
InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
InChI KeyJMFRWRFFLBVWSI-NSCUHMNNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Cinnamyl alcohol
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point74 °CNot Available
Boiling Point332.00 to 333.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility17210 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.920 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available138.177http://allccs.zhulab.cn/database/detail?ID=AllCCS00000309
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015496
KNApSAcK IDC00000614
Chemspider ID1266063
KEGG Compound IDC00590
BioCyc IDCONIFERYL-ALCOHOL
BiGG IDNot Available
Wikipedia LinkConiferyl_alcohol
METLIN IDNot Available
PubChem Compound1549095
PDB IDN7I
ChEBI ID17745
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1231201
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Melchers LS, Regensburg-Tuink AJ, Schilperoort RA, Hooykaas PJ: Specificity of signal molecules in the activation of Agrobacterium virulence gene expression. Mol Microbiol. 1989 Jul;3(7):969-77. [PubMed:2796734 ]
  2. Panossian A, Kocharian A, Matinian K, Amroyan E, Gabrielian E, Mayr C, Wagner H: Pharmacological activity of phenylpropanoids of the mistletoe, Viscum album L., host: Pyrus caucasica Fed. Phytomedicine. 1998 Mar;5(1):11-7. doi: 10.1016/S0944-7113(98)80053-6. [PubMed:23195693 ]

Enzymes

Enzyme Details
1. Peroxiredoxin-6
General function:
Involved in antioxidant activity
Specific function:
Involved in redox regulation of the cell. Can reduce H(2)O(2) and short chain organic, fatty acid, and phospholipid hydroperoxides. May play a role in the regulation of phospholipid turnover as well as in protection against oxidative injury.
Gene Name:
PRDX6
Uniprot ID:
P30041
Molecular weight:
25034.715
Reactions
Coniferyl alcohol → Guaiacyl lignindetails