Showing metabocard for 2-Heptanone (MMDBc0030376)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:05:50 UTC
Update Date2024-09-28 04:28:45 UTC
Metabolite IDMMDBc0030376
Metabolite Identification
Common Name2-Heptanone
DescriptionE. coli synthesizes a group of odd-carbon number methyl ketones, 2-Heptanone is one of them. 2-Heptanone is a ketone with the molecular formula C7H14O. It is a colorless to white liquid with a banana-like, fruity odor.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c9c696b0>


  Mrv1652303202018592D          

  8  7  0  0  0  0            999 V2000
   -0.5445   -0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645c9c696b0>

HMDB0003671
     RDKit          3D
2-Heptanone
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.0037    0.5943   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -0.4712    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -0.9213    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045    0.2129    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.3441    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    0.6958    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069    0.2733   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    1.8656    0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    0.5870   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    1.6206    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945    0.4341   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -0.1394    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -1.3687    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -1.3612   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -1.6513    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    0.6114    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    0.9801   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -0.8245   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -1.1525    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.1268   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534   -0.2936    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -0.4743   -1.0705 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
  6  8  2  0
  1  9  1  0
  1 10  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
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
M  END
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3D SDF for #<Metabolite:0x00005645c9c696b0>


  Mrv1652303202018592D          

  8  7  0  0  0  0            999 V2000
   -0.5445   -0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030376

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

> <INCHI_KEY>
CATSNJVOTSVZJV-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.314468281537355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-2-one

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.140521650333333

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344979346997

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866222403733

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.6247

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00005645c9c696b0>

HMDB0003671
     RDKit          3D
2-Heptanone
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.0037    0.5943   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -0.4712    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -0.9213    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045    0.2129    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.3441    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    0.6958    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069    0.2733   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    1.8656    0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    0.5870   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    1.6206    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945    0.4341   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -0.1394    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -1.3687    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -1.3612   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -1.6513    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    0.6114    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    0.9801   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -0.8245   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -1.1525    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.1268   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534   -0.2936    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -0.4743   -1.0705 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
  6  8  2  0
  1  9  1  0
  1 10  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
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
M  END
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PDB for #<Metabolite:0x00005645c9c696b0>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -1.016  -0.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.341   0.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.329   0.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.647  -0.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.680  -0.463   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.278   1.801   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.004   0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.311  -0.714   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7                                                       
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    4    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00005645c9c696b0>

COMPND    HMDB0003671
HETATM    1  C1  UNL     1      -3.004   0.594  -0.337  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.505  -0.471   0.582  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.098  -0.921   0.258  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.105   0.213   0.349  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.254  -0.344   0.009  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.316   0.696   0.069  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.707   0.273  -0.247  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.092   1.866   0.362  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.534   0.587  -1.337  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.947   1.621   0.134  1.00  0.00           H  
HETATM   11  H3  UNL     1      -4.094   0.434  -0.511  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.611  -0.139   1.633  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.155  -1.369   0.466  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.096  -1.361  -0.742  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.814  -1.651   1.056  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.051   0.611   1.374  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.348   0.980  -0.391  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.286  -0.824  -0.991  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.560  -1.152   0.730  1.00  0.00           H  
HETATM   20  H12 UNL     1       4.361   1.127  -0.521  1.00  0.00           H  
HETATM   21  H13 UNL     1       4.153  -0.294   0.622  1.00  0.00           H  
HETATM   22  H14 UNL     1       3.632  -0.474  -1.070  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7    8    8
CONECT    7   20   21   22
END
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SMILES for #<Metabolite:0x00005645c9c696b0>

CCCCCC(C)=O
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INCHI for #<Metabolite:0x00005645c9c696b0>

InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
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Synonyms
ValueSource
ButylacetoneChEBI
Methyl N-amyl ketoneChEBI
Methyl pentyl ketoneChEBI
N-Amyl methyl ketoneChEBI
N-Pentyl methyl ketoneChEBI
Heptan-2-oneKegg
Methyl-N-amyl ketoneMeSH
1-MethylhexanalHMDB
2-OxoheptaneHMDB
Amyl methyl ketoneHMDB
Methyl amyl ketoneHMDB
Methyl N-pentyl ketoneHMDB
Pentyl methyl ketoneHMDB
2-HeptanoneChEBI
Molecular FormulaC7H14O
Average Mass114.1855
Monoisotopic Mass114.10446507
IUPAC Nameheptan-2-one
Traditional Name2-heptanone
CAS Registry Number110-43-0
SMILES
CCCCCC(C)=O
InChI Identifier
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
InChI KeyCATSNJVOTSVZJV-UHFFFAOYSA-N