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Showing metabocard for Coniferyl alcohol (HMDB0012915)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
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
Data?1676999871
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
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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
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SMILES for HMDB0012915 (Coniferyl alcohol)

COC1=C(O)C=CC(\C=C\CO)=C1
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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+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-ConiferolChEBI
4-(3-Hydroxy-1-propenyl)-2-methoxyphenolChEBI
4-[(1E)-3-Hydroxy-1-propenyl]-2-methoxyphenolChEBI
trans-ConiferolChEBI
trans-Coniferyl alcoholChEBI
ConiferolKegg
(e) 3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-olHMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-olHMDB
3-(4-Hydroxy-3-methoxyphenyl)allyl alcoholHMDB
4-((1E)-3-Hydroxy-1-propenyl)-2-methoxyphenolHMDB
4-(3-Hydroxy-1-propenyl)-2-methoxy-phenolHMDB
4-Hydroxy-3-methoxycinnamic alcoholHMDB
4-Hydroxy-3-methoxycinnamyl alcoholHMDB
4-[(1E)-3-Hydroxyprop-1-en-1-yl]-2-methoxyphenolHMDB
Coniferyl-alcoholHMDB
Coniferylic alcoholHMDB
e-Coniferyl alcoholHMDB
gamma-HydroxyisoeugenolHMDB
p-Hydroxy-m-methoxycinnamyl alcoholHMDB
(e)-4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenolHMDB
(e)-Coniferyl alcoholHMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-propenolHMDB
3-(p-Hydroxy-m-methoxyphenyl)-2-propen-1-olHMDB
4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenolHMDB
4-[(1E)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenolHMDB
4-[(e)-3-Hydroxy-1-propenyl]-2-methoxyphenolHMDB
trans-3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-olHMDB
Γ-hydroxyisoeugenolHMDB
Coniferyl alcoholChEBI
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
PropertyValueSource
Water Solubility1.78 g/LALOGPS
logP1.51ALOGPS
logP1.35ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.64 m³·mol⁻¹ChemAxon
Polarizability19.28 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
DarkChem[M+H]+143.31531661259
DarkChem[M-H]-141.70131661259
DeepCCS[M+H]+141.02730932474
DeepCCS[M-H]-137.28830932474
DeepCCS[M-2H]-174.76930932474
DeepCCS[M+Na]+150.30830932474
AllCCS[M+H]+139.532859911
AllCCS[M+H-H2O]+135.232859911
AllCCS[M+NH4]+143.432859911
AllCCS[M+Na]+144.632859911
AllCCS[M-H]-139.232859911
AllCCS[M+Na-2H]-140.132859911
AllCCS[M+HCOO]-141.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Coniferyl alcoholCOC1=C(O)C=CC(\C=C\CO)=C12874.7Standard polar33892256
Coniferyl alcoholCOC1=C(O)C=CC(\C=C\CO)=C11676.4Standard non polar33892256
Coniferyl alcoholCOC1=C(O)C=CC(\C=C\CO)=C11738.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Coniferyl alcohol,1TMS,isomer #1COC1=CC(/C=C/CO)=CC=C1O[Si](C)(C)C1802.1Semi standard non polar33892256
Coniferyl alcohol,1TMS,isomer #2COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O1881.0Semi standard non polar33892256
Coniferyl alcohol,2TMS,isomer #1COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C1930.4Semi standard non polar33892256
Coniferyl alcohol,1TBDMS,isomer #1COC1=CC(/C=C/CO)=CC=C1O[Si](C)(C)C(C)(C)C2065.5Semi standard non polar33892256
Coniferyl alcohol,1TBDMS,isomer #2COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O2110.9Semi standard non polar33892256
Coniferyl alcohol,2TBDMS,isomer #1COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2418.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Coniferyl alcohol GC-MS (2 TMS)splash10-0udl-2892000000-8e09702bbe43408dea532014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Coniferyl alcohol GC-EI-TOF (Non-derivatized)splash10-0udl-1971000000-58a2f40e1a35d994d8ce2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Coniferyl alcohol GC-MS (Non-derivatized)splash10-0udl-2892000000-8e09702bbe43408dea532017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Coniferyl alcohol GC-EI-TOF (Non-derivatized)splash10-0udi-1971000000-886be2fff2ae0775e29a2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coniferyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w3a-0900000000-c3f5aeffcba96abe41da2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coniferyl alcohol GC-MS (2 TMS) - 70eV, Positivesplash10-0kp0-8194000000-8bc8f9ae4a3bf62fa0912017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coniferyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coniferyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0f80-9700000000-1f147bafa37d424b58e02015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferyl alcohol 10V, Positive-QTOFsplash10-03e9-0900000000-f6bbbda70bec57d54aae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferyl alcohol 20V, Positive-QTOFsplash10-03ei-1900000000-3d071a468ccb93b13a932017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferyl alcohol 40V, Positive-QTOFsplash10-059i-7900000000-90868b3f0a488e617d4d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferyl alcohol 10V, Negative-QTOFsplash10-004i-0900000000-c729b8f0720bcdcdde7d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferyl alcohol 20V, Negative-QTOFsplash10-01t9-0900000000-4dbcd2c4d0c5f7bf54192017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferyl alcohol 40V, Negative-QTOFsplash10-052o-3900000000-4d122ceec54b7f8cab5d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferyl alcohol 10V, Negative-QTOFsplash10-004i-0900000000-074bf952f4105e8f10d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferyl alcohol 20V, Negative-QTOFsplash10-00di-0900000000-494e5e2f6e97fd3144832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferyl alcohol 40V, Negative-QTOFsplash10-003r-2900000000-4533325c29a82a96f32b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferyl alcohol 10V, Positive-QTOFsplash10-001r-0900000000-e7b51828e724301da6662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferyl alcohol 20V, Positive-QTOFsplash10-001i-0900000000-73c4d6f6f4b8b6f0cbb02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferyl alcohol 40V, Positive-QTOFsplash10-0a4i-6900000000-70c7e7ed6d9cf3dbdcbf2021-09-22Wishart 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 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