Showing metabocard for 2-Aminoheptanoate (MMDBc0000705)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:09 UTC
Update Date2024-04-30 19:33:34 UTC
Metabolite IDMMDBc0000705
Metabolite Identification
Common Name2-Aminoheptanoate
Description2-Aminoheptanoate (CAS: 1115-90-8), also known as homonorleucine, is classified as a member of the alpha-amino acids. alpha-Amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2-Aminoheptanoate is considered to be a soluble (in water) and a moderately acidic compound. 2-Aminoheptanoate can be found in feces.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645ca0bb128>


  Mrv1652310221918512D          

 10  9  0  0  0  0            999 V2000
 9995.8108 9996.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.5253 9997.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2424 9996.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9556 9997.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6709 9996.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3863 9997.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0960 9997.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3816 9996.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0960 9997.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8108 9995.8331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  6  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645ca0bb128>

HMDB0094649
     RDKit          3D
2-Aminoheptanoate
 25 24  0  0  0  0  0  0  0  0999 V2000
    2.8745   -0.3859    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    0.5468   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -0.1678   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -0.7529   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    0.3536   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -0.3263    0.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5785   -0.9808   -0.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.6444    1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    0.7968    1.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    1.4272    2.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.3921   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    0.0363    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -0.3739    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    0.8928   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    1.4358   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -0.9746   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.5293   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -1.2770   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -1.4614   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    1.0275   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    0.8875    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -1.0779    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -1.1047    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -0.5965   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    2.2937    2.3013 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  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  1
  7 23  1  0
  7 24  1  0
 10 25  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005645ca0bb128>


  Mrv1652310221918512D          

 10  9  0  0  0  0            999 V2000
 9995.8108 9996.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.5253 9997.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2424 9996.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9556 9997.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6709 9996.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3863 9997.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0960 9997.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3816 9996.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0960 9997.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8108 9995.8331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  6  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000705

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1

> <INCHI_KEY>
RDFMDVXONNIGBC-LURJTMIESA-N

> <FORMULA>
C7H15NO2

> <MOLECULAR_WEIGHT>
145.1995

> <EXACT_MASS>
145.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.48487202847962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminoheptanoic acid

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-0.9838987950954775

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8459206275326023

> <JCHEM_PKA_STRONGEST_BASIC>
9.526560701510759

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
38.8243

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-2-aminoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00005645ca0bb128>

HMDB0094649
     RDKit          3D
2-Aminoheptanoate
 25 24  0  0  0  0  0  0  0  0999 V2000
    2.8745   -0.3859    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    0.5468   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -0.1678   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -0.7529   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    0.3536   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -0.3263    0.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5785   -0.9808   -0.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.6444    1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    0.7968    1.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    1.4272    2.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.3921   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    0.0363    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -0.3739    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    0.8928   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    1.4358   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -0.9746   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.5293   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -1.2770   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -1.4614   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    1.0275   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    0.8875    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -1.0779    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -1.1047    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -0.5965   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    2.2937    2.3013 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  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  1
  7 23  1  0
  7 24  1  0
 10 25  1  0
M  END
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PDB for #<Metabolite:0x00005645ca0bb128>

HEADER    PROTEIN                                 22-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-OCT-19         0                                  
HETATM    1  C   UNK     0    8658.8478660.429   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8660.1818661.198   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.5198660.429   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.8518661.198   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.1868660.429   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.5218661.198   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8657.5138661.198   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8656.1798660.429   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8657.5138662.737   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    8658.8478658.888   0.000  0.00  0.00           N+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00005645ca0bb128>

COMPND    HMDB0094649
HETATM    1  C1  UNL     1       2.875  -0.386   0.272  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.237   0.547  -0.740  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.222  -0.168  -1.574  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.106  -0.753  -0.762  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.605   0.354  -0.019  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.724  -0.326   0.778  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.579  -0.981  -0.177  1.00  0.00           N  
HETATM    8  C7  UNL     1      -2.500   0.644   1.555  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.715   0.797   1.335  1.00  0.00           O  
HETATM   10  O2  UNL     1      -1.922   1.427   2.557  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.998  -1.392  -0.142  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.851   0.036   0.618  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.219  -0.374   1.176  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.065   0.893  -1.396  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.801   1.436  -0.288  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.727  -0.975  -2.157  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.803   0.529  -2.316  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.606  -1.277  -1.417  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.554  -1.461  -0.009  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.035   1.028  -0.783  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.087   0.888   0.659  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.314  -1.078   1.466  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.546  -1.105   0.191  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.532  -0.596  -1.128  1.00  0.00           H  
HETATM   25  H15 UNL     1      -1.466   2.294   2.301  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    8   22
CONECT    7   23   24
CONECT    8    9    9   10
CONECT   10   25
END
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SMILES for #<Metabolite:0x00005645ca0bb128>

CCCCC[C@H](N)C(O)=O
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INCHI for #<Metabolite:0x00005645ca0bb128>

InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1
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Synonyms
ValueSource
(S)-2-Aminoheptanoic acidChEBI
AheChEBI
HomonorleucineChEBI
L-HomonorleucineChEBI
(S)-2-AminoheptanoateGenerator
L-2-AminoheptanoateGenerator
2S-AminoheptanoateGenerator
(2S)-2-Aminoheptanoic acidHMDB
(±)-2-Aminoheptanoic acidHMDB
2-Aminoheptanoic acidHMDB
DL-HomonorleucineHMDB
HeptylineHMDB
L-2-Aminoheptanoic acidHMDB
alpha-DL-Aminoheptanoic acidHMDB
α-DL-Aminoheptanoic acidHMDB
2-AminoheptanoateHMDB
Molecular FormulaC7H15NO2
Average Mass145.1995
Monoisotopic Mass145.110278729
IUPAC Name(2S)-2-aminoheptanoic acid
Traditional Name(S)-2-aminoheptanoic acid
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1
InChI KeyRDFMDVXONNIGBC-LURJTMIESA-N