Hmdb loader

Showing metabocard for 1-(2-Thienyl)-1-heptanone (HMDB0040241)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:37 UTC
Update Date2023-02-21 17:28:01 UTC
HMDB IDHMDB0040241
Secondary Accession Numbers
  • HMDB40241
Metabolite Identification
Common Name1-(2-Thienyl)-1-heptanone
Description1-(2-Thienyl)-1-heptanone belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 1-(2-Thienyl)-1-heptanone.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

  Mrv0541 02241217442D          

 13 13  0  0  0  0            999 V2000
   -2.0868    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  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
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

HMDB0040241
     RDKit          3D
1-(2-Thienyl)-1-heptanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.5653    1.0148    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.3177    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -0.4263   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.1759   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -0.2104    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -0.8832    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.1877    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.9468    2.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    0.4087    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -0.3007   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    0.0660   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.1148   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.5550    1.0596 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    1.9728    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    1.2635   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    0.3841    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    1.0741    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -0.4314    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -1.1363   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    0.2750   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.9374    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -1.7559   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    0.2297    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    0.5390   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -1.3925   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -1.6348    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -1.1451   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -0.4526   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.5328   -0.2390 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
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
M  END
Download

3D SDF for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

  Mrv0541 02241217442D          

 13 13  0  0  0  0            999 V2000
   -2.0868    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  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
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040241

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16OS/c1-2-3-4-5-7-10(12)11-8-6-9-13-11/h6,8-9H,2-5,7H2,1H3

> <INCHI_KEY>
BDNFJEMAAFFMFH-UHFFFAOYSA-N

> <FORMULA>
C11H16OS

> <MOLECULAR_WEIGHT>
196.309

> <EXACT_MASS>
196.092185824

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.227652927493388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(thiophen-2-yl)heptan-1-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.922585214666667

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.008676249686506

> <JCHEM_PKA_STRONGEST_BASIC>
-7.847889139595768

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
56.3816

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(thiophen-2-yl)heptan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

HMDB0040241
     RDKit          3D
1-(2-Thienyl)-1-heptanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.5653    1.0148    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.3177    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -0.4263   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.1759   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -0.2104    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -0.8832    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.1877    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.9468    2.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    0.4087    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -0.3007   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    0.0660   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.1148   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.5550    1.0596 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    1.9728    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    1.2635   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    0.3841    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    1.0741    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -0.4314    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -1.1363   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    0.2750   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.9374    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -1.7559   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    0.2297    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    0.5390   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -1.3925   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -1.6348    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -1.1451   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -0.4526   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.5328   -0.2390 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
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
M  END
Download

PDB for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

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      -3.895   1.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.435   1.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.912   0.422   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -4.668  -0.483   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -3.426   0.422   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.092  -0.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.758   0.422   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.092  -1.887   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.576  -0.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.910   0.422   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.244  -0.348   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.578   0.422   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.912  -0.348   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

COMPND    HMDB0040241
HETATM    1  C1  UNL     1      -4.565   1.015   0.102  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.324   0.318   0.652  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.690  -0.426  -0.473  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.444  -1.176  -0.132  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.428  -0.210   0.378  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.899  -0.883   0.726  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.780   0.188   1.210  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.388   0.947   2.123  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.126   0.409   0.652  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.715  -0.301  -0.362  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.957   0.066  -0.728  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.524   1.115  -0.054  1.00  0.00           C  
HETATM   13  S1  UNL     1       4.315   1.555   1.060  1.00  0.00           S  
HETATM   14  H1  UNL     1      -4.681   1.973   0.645  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.346   1.263  -0.951  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.473   0.384   0.201  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.707   1.074   1.135  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.650  -0.431   1.428  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.481  -1.136  -0.860  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.468   0.275  -1.328  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.639  -1.937   0.661  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.095  -1.756  -1.010  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.815   0.230   1.309  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.176   0.539  -0.409  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.333  -1.392  -0.136  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.741  -1.635   1.548  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.164  -1.145  -0.852  1.00  0.00           H  
HETATM   28  H15 UNL     1       5.508  -0.453  -1.547  1.00  0.00           H  
HETATM   29  H16 UNL     1       6.534   1.533  -0.239  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8    9
CONECT    9   10   10   13
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   29
END
Download

SMILES for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

CCCCCCC(=O)C1=CC=CS1
Download

INCHI for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

InChI=1S/C11H16OS/c1-2-3-4-5-7-10(12)11-8-6-9-13-11/h6,8-9H,2-5,7H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(N-Heptanoyl)thiopheneHMDB
2-HeptanoylthiopheneHMDB
Chemical FormulaC11H16OS
Average Molecular Weight196.309
Monoisotopic Molecular Weight196.092185824
IUPAC Name1-(thiophen-2-yl)heptan-1-one
Traditional Name1-(thiophen-2-yl)heptan-1-one
CAS Registry Number30711-40-1
SMILES
CCCCCCC(=O)C1=CC=CS1
InChI Identifier
InChI=1S/C11H16OS/c1-2-3-4-5-7-10(12)11-8-6-9-13-11/h6,8-9H,2-5,7H2,1H3
InChI KeyBDNFJEMAAFFMFH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point295.00 to 296.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility19.37 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.817 (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 IDFDB019956
KNApSAcK IDNot Available
Chemspider ID124910
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound141581
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1120081
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.. .