Showing metabocard for Benzenepropanol (MMDBc0047666)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:48 UTC
Update Date2022-09-01 01:47:36 UTC
MiMeDB IDMMDBc0047666
Metabolite Identification
Common NameBenzenepropanol
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76e0db7d8>


  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
Download

3D MOL for #<Metabolite:0x000055b76e0db7d8>

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:0x000055b76e0db7d8>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x000055b76e0db7d8>

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

PDB for #<Metabolite:0x000055b76e0db7d8>

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
Download

3D PDB for #<Metabolite:0x000055b76e0db7d8>

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
Download

SMILES for #<Metabolite:0x000055b76e0db7d8>

OCCCC1=CC=CC=C1
Download

INCHI for #<Metabolite:0x000055b76e0db7d8>

InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
Download
SynonymsNot Available
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
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