Showing metabocard for Alutacenoic acid A (MMDBc0012603)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 04:06:32 UTC
Update Date2022-08-31 06:34:45 UTC
Metabolite IDMMDBc0012603
Metabolite Identification
Common NameAlutacenoic acid A
Description6-(3-oxocycloprop-1-en-1-yl)hexanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 6-(3-oxocycloprop-1-en-1-yl)hexanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb3b6e87a0>


  Mrv1533004171503292D          

 12 12  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb3b6e87a0>

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3D SDF for #<Metabolite:0x00007fdb3b6e87a0>

  Mrv1533004171503292D          

 12 12  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012603

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CCCCCC1=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12)

> <INCHI_KEY>
PILZQFAVBOKECT-UHFFFAOYSA-N

> <FORMULA>
C9H12O3

> <MOLECULAR_WEIGHT>
168.192

> <EXACT_MASS>
168.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.825959301636956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-oxocycloprop-1-en-1-yl)hexanoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.8102089550000002

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.493859539415237

> <JCHEM_PKA_STRONGEST_BASIC>
-8.09621051785211

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
44.5419

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-oxocycloprop-1-en-1-yl)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb3b6e87a0>
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PDB for #<Metabolite:0x00007fdb3b6e87a0>
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       4.826  -1.897   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.160  -1.127   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.160   0.413   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.827  -1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.495  -1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.828  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.162  -1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.702  -1.127   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.036  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    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 #<Metabolite:0x00007fdb3b6e87a0>
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SMILES for #<Metabolite:0x00007fdb3b6e87a0>
OC(=O)CCCCCC1=CC1=O
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INCHI for #<Metabolite:0x00007fdb3b6e87a0>
InChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12)
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Synonyms
ValueSource
6-(3-Oxocycloprop-1-en-1-yl)hexanoateGenerator
Alutacenoate aGenerator
Molecular FormulaC9H12O3
Average Mass168.192
Monoisotopic Mass168.078644246
IUPAC Name6-(3-oxocycloprop-1-en-1-yl)hexanoic acid
Traditional Name6-(3-oxocycloprop-1-en-1-yl)hexanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCCC1=CC1=O
InChI Identifier
InChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12)
InChI KeyPILZQFAVBOKECT-UHFFFAOYSA-N