Showing metabocard for 3-ethoxy-1-propanol (MMDBc0033457)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:49:26 UTC
Update Date2022-08-31 22:36:15 UTC
MiMeDB IDMMDBc0033457
Metabolite Identification
Common Name3-ethoxy-1-propanol
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f092012b1c0>


  Mrv0541 02241223122D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f092012b1c0>

HMDB0303834
     RDKit          3D
3-ethoxy-1-propanol
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.1139    0.3961    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.2966    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.8970   -0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -0.9926    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    0.0426   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -0.2560   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    0.6750   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.9651    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.9719   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.5807   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    1.1442   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.4185    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.9084    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.9903   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -0.0366   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    1.0817   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -1.2630   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -0.1687    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.1017   -1.4153 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  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
M  END
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3D SDF for #<Metabolite:0x00007f092012b1c0>


  Mrv0541 02241223122D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033457

> <DATABASE_NAME>
MIME

> <SMILES>
CCOCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3

> <INCHI_KEY>
XHMWPVBQGARKQM-UHFFFAOYSA-N

> <FORMULA>
C5H12O2

> <MOLECULAR_WEIGHT>
104.1476

> <EXACT_MASS>
104.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.31569423702945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethoxypropan-1-ol

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.1487848833333337

> <ALOGPS_LOGS>
0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.899710432740914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4052666567191237

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
28.918799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethoxy-1-propanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f092012b1c0>

HMDB0303834
     RDKit          3D
3-ethoxy-1-propanol
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.1139    0.3961    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.2966    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.8970   -0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -0.9926    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    0.0426   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -0.2560   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    0.6750   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.9651    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.9719   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.5807   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    1.1442   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.4185    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.9084    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.9903   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -0.0366   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    1.0817   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -1.2630   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -0.1687    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.1017   -1.4153 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  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
M  END
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PDB for #<Metabolite:0x00007f092012b1c0>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.954   3.437   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007f092012b1c0>

COMPND    HMDB0303834
HETATM    1  C1  UNL     1       3.114   0.396   0.034  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.628   0.297   0.322  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.097  -0.897  -0.088  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.247  -0.993   0.181  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.111   0.043  -0.468  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.550  -0.256  -0.040  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.415   0.675  -0.611  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.615   0.965   0.848  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.305   0.972  -0.909  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.591  -0.581  -0.072  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.152   1.144  -0.246  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.442   0.418   1.414  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.435  -0.908   1.291  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.638  -1.990  -0.168  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.118  -0.037  -1.581  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.864   1.082  -0.230  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.854  -1.263  -0.338  1.00  0.00           H  
HETATM   18  H11 UNL     1      -2.650  -0.169   1.060  1.00  0.00           H  
HETATM   19  H12 UNL     1      -3.061   1.102  -1.415  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7   19
END
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SMILES for #<Metabolite:0x00007f092012b1c0>

CCOCCCO
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INCHI for #<Metabolite:0x00007f092012b1c0>

InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
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SynonymsNot Available
Chemical FormulaC5H12O2
Average Molecular Weight104.1476
Monoisotopic Molecular Weight104.083729628
IUPAC Name3-ethoxypropan-1-ol
Traditional Name3-ethoxy-1-propanol
CAS Registry Number111-35-3
SMILES
CCOCCCO
InChI Identifier
InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
InChI KeyXHMWPVBQGARKQM-UHFFFAOYSA-N