Showing metabocard for Benzenepropanol (MMDBc0047666)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:48 UTC
Update Date2024-04-30 20:28:29 UTC
Metabolite IDMMDBc0047666
Metabolite Identification
Common NameBenzenepropanol
Description3-Phenyl-1-propanol belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Phenyl-1-propanol is a sweet, anise, and balsam tasting compound. 3-Phenyl-1-propanol is found, on average, in the highest concentration within bilberries (Vaccinium myrtillus). 3-Phenyl-1-propanol has also been detected, but not quantified in, several different foods, such as blackberries (Rubus), alcoholic beverages, oyster mushrooms (Pleurotus ostreatus), evergreen blackberries (Rubus laciniatus), and highbush blueberries (Vaccinium corymbosum). This could make 3-phenyl-1-propanol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Phenyl-1-propanol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46d5a35570>


  Mrv0541 05061307282D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46d5a35570>

HMDB0033962
     RDKit          3D
3-Phenyl-1-propanol
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7923    0.0004    1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -0.3980    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    0.0522    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.4633   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -0.1198   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -0.9873    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -0.6896    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    0.4741   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.3515   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    1.0440   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    0.8063    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0380   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -1.5029    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.4759    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    1.1462    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -0.0504   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -1.5688   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -1.9147    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.4007    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    0.6811   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    2.2574   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    1.7203   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f46d5a35570>


  Mrv0541 05061307282D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047666

> <DATABASE_NAME>
MIME

> <SMILES>
OCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

> <INCHI_KEY>
VAJVDSVGBWFCLW-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.955368389375616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylpropan-1-ol

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.9391259186666665

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.963385512376863

> <JCHEM_PKA_STRONGEST_BASIC>
-2.37741517688636

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.2299

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylpropanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46d5a35570>

HMDB0033962
     RDKit          3D
3-Phenyl-1-propanol
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7923    0.0004    1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -0.3980    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    0.0522    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.4633   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -0.1198   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -0.9873    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -0.6896    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    0.4741   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.3515   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    1.0440   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    0.8063    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0380   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -1.5029    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.4759    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    1.1462    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -0.0504   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -1.5688   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -1.9147    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.4007    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    0.6811   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    2.2574   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    1.7203   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
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PDB for #<Metabolite:0x00007f46d5a35570>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3    9                                                       
CONECT    7    4    9                                                       
CONECT    8    4   10                                                       
CONECT    9    5    6    7                                                  
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007f46d5a35570>

COMPND    HMDB0033962
HETATM    1  O1  UNL     1       3.792   0.000   1.602  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.989  -0.398   0.562  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.535   0.052   0.761  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.785  -0.463  -0.466  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.633  -0.120  -0.441  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.529  -0.987   0.147  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.893  -0.690   0.188  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.352   0.474  -0.360  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.473   1.352  -0.952  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.119   1.044  -0.986  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.297   0.806   1.351  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.361   0.038  -0.386  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.971  -1.503   0.413  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.081  -0.476   1.625  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.473   1.146   0.854  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.304  -0.050  -1.350  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.895  -1.569  -0.441  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.219  -1.915   0.592  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.567  -1.401   0.662  1.00  0.00           H  
HETATM   20  H10 UNL     1      -4.421   0.681  -0.315  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.847   2.257  -1.376  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.429   1.720  -1.444  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6    6   10
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   22
END
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SMILES for #<Metabolite:0x00007f46d5a35570>

OCCCC1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f46d5a35570>

InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
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Synonyms
ValueSource
(3-Hydroxypropyl)benzeneHMDB
1-Hydroxy-3-phenylpropaneHMDB
3- Phenylprophyl alcoholHMDB
3-BenzenepropanolHMDB
3-Phenyl-N-propanolHMDB
3-PHENYL-propan-(1)-olHMDB
3-Phenylpropan-1-olHMDB
3-PhenylpropanolHMDB
3-Phenylpropanol-1HMDB, MeSH
3-Phenylpropyl alcoholHMDB
BenzenepropanolHMDB
Benzenepropanol, 9ciHMDB
Benzylethyl alcoholHMDB
Dihydrocinnamal alcoholHMDB
FEMA 2885HMDB
gamma-PhenylpropanolHMDB
Hydrocinnamic alcoholHMDB
Hydrocinnamyl alcoholHMDB
laquo gammaraquo -PhenylpropanolHMDB
laquo gammaraquo -Phenylpropyl alcoholHMDB
Phenyl-propanolHMDB
PhenylpropanolHMDB
Phenylpropyl alcoholHMDB
Phenylpropylic alcoholHMDB
3-Phenyl-1-propanolMeSH
Molecular FormulaC9H12O
Average Mass136.191
Monoisotopic Mass136.088815006
IUPAC Name3-phenylpropan-1-ol
Traditional Namephenylpropanol
CAS Registry NumberNot Available
SMILES
OCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChI KeyVAJVDSVGBWFCLW-UHFFFAOYSA-N