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Showing metabocard for 1-Phenyl-2-pentanol (HMDB0031625)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:27 UTC
Update Date2023-02-21 17:21:02 UTC
HMDB IDHMDB0031625
Secondary Accession Numbers
  • HMDB31625
Metabolite Identification
Common Name1-Phenyl-2-pentanol
Description1-Phenyl-2-pentanol 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. 1-Phenyl-2-pentanol is a mild, sweet, and earthy tasting compound. Based on a literature review very few articles have been published on 1-Phenyl-2-pentanol.
Structure
Data?1677000062
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031625 (1-Phenyl-2-pentanol)

  Mrv0541 05061306022D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
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3D MOL for HMDB0031625 (1-Phenyl-2-pentanol)

HMDB0031625
     RDKit          3D
1-Phenyl-2-pentanol
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.2561    0.2420   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.2224   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    0.6068    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    0.2466    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -1.0659    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    0.5606   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.1660   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    1.0407   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    0.7117    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.5784   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -1.4627   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.1074   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    1.2936    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -0.3604    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138    0.0499   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -1.2922    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -0.1584   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    0.4365    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    1.6796    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    0.8806    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -1.6438    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    1.6293   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -0.0475   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    2.0409    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    1.4430    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -0.8157   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -2.4559   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -1.8172   -1.2282 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END
Download

3D SDF for HMDB0031625 (1-Phenyl-2-pentanol)

  Mrv0541 05061306022D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031625

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3

> <INCHI_KEY>
FCURFTSXOIATDW-UHFFFAOYSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.2441

> <EXACT_MASS>
164.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.785778051910974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylpentan-2-ol

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.878223338333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.153659914253904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.731589153505343

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
51.1727

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylpentan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031625 (1-Phenyl-2-pentanol)

HMDB0031625
     RDKit          3D
1-Phenyl-2-pentanol
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.2561    0.2420   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.2224   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    0.6068    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    0.2466    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -1.0659    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    0.5606   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.1660   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    1.0407   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    0.7117    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.5784   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -1.4627   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.1074   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    1.2936    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -0.3604    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138    0.0499   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -1.2922    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -0.1584   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    0.4365    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    1.6796    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    0.8806    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -1.6438    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    1.6293   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -0.0475   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    2.0409    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    1.4430    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -0.8157   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -2.4559   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -1.8172   -1.2282 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END
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PDB for HMDB0031625 (1-Phenyl-2-pentanol)

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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    2   11                                                       
CONECT    7    4   10                                                       
CONECT    8    5   10                                                       
CONECT    9   10   11                                                       
CONECT   10    7    8    9                                                  
CONECT   11    6    9   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0031625 (1-Phenyl-2-pentanol)

COMPND    HMDB0031625
HETATM    1  C1  UNL     1      -4.256   0.242  -0.162  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.819  -0.222  -0.259  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.992   0.607   0.678  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.540   0.247   0.679  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.356  -1.066   1.055  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.139   0.561  -0.636  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.573   0.166  -0.530  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.543   1.041  -0.086  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.878   0.712   0.025  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.268  -0.578  -0.332  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.311  -1.463  -0.778  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.988  -1.107  -0.878  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.362   1.294   0.117  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.763  -0.360   0.640  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.814   0.050  -1.099  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.799  -1.292   0.035  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.508  -0.158  -1.310  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.380   0.436   1.702  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.135   1.680   0.432  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.042   0.881   1.446  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.751  -1.644   0.345  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.093   1.629  -0.851  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.307  -0.048  -1.448  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.218   2.041   0.187  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.603   1.443   0.382  1.00  0.00           H  
HETATM   26  H14 UNL     1       5.316  -0.816  -0.239  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.632  -2.456  -1.049  1.00  0.00           H  
HETATM   28  H16 UNL     1       1.264  -1.817  -1.228  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    6   20
CONECT    5   21
CONECT    6    7   22   23
CONECT    7    8    8   12
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   28
END
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SMILES for HMDB0031625 (1-Phenyl-2-pentanol)

CCCC(O)CC1=CC=CC=C1
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INCHI for HMDB0031625 (1-Phenyl-2-pentanol)

InChI=1S/C11H16O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-1-phenylpentaneHMDB
a-Propylbenzeneethanol, 9ciHMDB
a-Propylphenethyl alcoholHMDB
alpha-Propyl-benzeneethanolHMDB
alpha-Propyl-phenethyl alcoholHMDB
alpha-PropylbenzeneethanolHMDB
alpha-Propylphenethyl alcoholHMDB
Benzylbutyl alcoholHMDB
BenzylpropylcarbinolHMDB
DL-1-Phenylpentan-2-olHMDB
FEMA 2953HMDB
Chemical FormulaC11H16O
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
IUPAC Name1-phenylpentan-2-ol
Traditional Name1-phenylpentan-2-ol
CAS Registry Number705-73-7
SMILES
CCCC(O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H16O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3
InChI KeyFCURFTSXOIATDW-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point247.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.877 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008263
KNApSAcK IDNot Available
Chemspider ID55146
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61202
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034171
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .