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Showing metabocard for 2-Aminoheptanoate (HMDB0094649)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:12:13 UTC
Update Date2023-02-21 17:31:12 UTC
HMDB IDHMDB0094649
Secondary Accession Numbers
  • HMDB94649
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
Data?1677000671
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094649 (2-Aminoheptanoate)


  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 HMDB0094649 (2-Aminoheptanoate)

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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3D SDF for HMDB0094649 (2-Aminoheptanoate)


  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>
HMDB0094649

> <DATABASE_NAME>
hmdb

> <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 HMDB0094649 (2-Aminoheptanoate)

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 HMDB0094649 (2-Aminoheptanoate)

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 HMDB0094649 (2-Aminoheptanoate)

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 HMDB0094649 (2-Aminoheptanoate)

CCCCC[C@H](N)C(O)=O
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INCHI for HMDB0094649 (2-Aminoheptanoate)

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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View in JSmolView NMR AssignmentsView Stereo Labels
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
Chemical FormulaC7H15NO2
Average Molecular Weight145.1995
Monoisotopic Molecular Weight145.110278729
IUPAC Name(2S)-2-aminoheptanoic acid
Traditional Name(S)-2-aminoheptanoic acid
CAS Registry Number44902-02-5
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
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.4ALOGPS
logP-0.98ChemAxon
logS-0.81ALOGPS
pKa (Strongest Acidic)2.85ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.82 m³·mol⁻¹ChemAxon
Polarizability16.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.01630932474
DeepCCS[M-H]-130.62730932474
DeepCCS[M-2H]-167.70130932474
DeepCCS[M+Na]+142.81730932474
AllCCS[M+H]+135.632859911
AllCCS[M+H-H2O]+131.532859911
AllCCS[M+NH4]+139.432859911
AllCCS[M+Na]+140.532859911
AllCCS[M-H]-132.332859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-137.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.1.61 minutes32390414
Predicted by Siyang on May 30, 202210.289 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.86 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid934.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid303.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid98.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid180.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid97.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid294.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid302.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)568.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid745.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid229.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid876.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid200.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid240.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate579.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA340.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water217.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AminoheptanoateCCCCC[C@H](N)C(O)=O2115.8Standard polar33892256
2-AminoheptanoateCCCCC[C@H](N)C(O)=O1251.7Standard non polar33892256
2-AminoheptanoateCCCCC[C@H](N)C(O)=O1305.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Aminoheptanoate,1TMS,isomer #1CCCCC[C@H](N)C(=O)O[Si](C)(C)C1290.0Semi standard non polar33892256
2-Aminoheptanoate,1TMS,isomer #2CCCCC[C@H](N[Si](C)(C)C)C(=O)O1377.9Semi standard non polar33892256
2-Aminoheptanoate,2TMS,isomer #1CCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1408.5Semi standard non polar33892256
2-Aminoheptanoate,2TMS,isomer #1CCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1459.3Standard non polar33892256
2-Aminoheptanoate,2TMS,isomer #1CCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1566.1Standard polar33892256
2-Aminoheptanoate,2TMS,isomer #2CCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1550.3Semi standard non polar33892256
2-Aminoheptanoate,2TMS,isomer #2CCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1497.6Standard non polar33892256
2-Aminoheptanoate,2TMS,isomer #2CCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1733.0Standard polar33892256
2-Aminoheptanoate,3TMS,isomer #1CCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1620.5Semi standard non polar33892256
2-Aminoheptanoate,3TMS,isomer #1CCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1585.3Standard non polar33892256
2-Aminoheptanoate,3TMS,isomer #1CCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1551.6Standard polar33892256
2-Aminoheptanoate,1TBDMS,isomer #1CCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1514.2Semi standard non polar33892256
2-Aminoheptanoate,1TBDMS,isomer #2CCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O1612.4Semi standard non polar33892256
2-Aminoheptanoate,2TBDMS,isomer #1CCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1859.3Semi standard non polar33892256
2-Aminoheptanoate,2TBDMS,isomer #1CCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1858.4Standard non polar33892256
2-Aminoheptanoate,2TBDMS,isomer #1CCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1856.8Standard polar33892256
2-Aminoheptanoate,2TBDMS,isomer #2CCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1982.4Semi standard non polar33892256
2-Aminoheptanoate,2TBDMS,isomer #2CCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1920.5Standard non polar33892256
2-Aminoheptanoate,2TBDMS,isomer #2CCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1935.0Standard polar33892256
2-Aminoheptanoate,3TBDMS,isomer #1CCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2292.2Semi standard non polar33892256
2-Aminoheptanoate,3TBDMS,isomer #1CCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2175.8Standard non polar33892256
2-Aminoheptanoate,3TBDMS,isomer #1CCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1960.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoheptanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoheptanoate 10V, Positive-QTOFsplash10-0a4j-8900000000-4bd5862fa6e70c2325882021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoheptanoate 20V, Positive-QTOFsplash10-0a59-9100000000-3feaac28341d37089d9f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoheptanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-c63fcc42023c21e802252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoheptanoate 10V, Negative-QTOFsplash10-0006-0900000000-41997e28aad0a3dcd6292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoheptanoate 20V, Negative-QTOFsplash10-0006-1900000000-6ef96afe3b4a48c7a5c72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoheptanoate 40V, Negative-QTOFsplash10-0006-9000000000-d948d5d95ae14e701f572021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5312965
PDB IDNot Available
ChEBI ID40682
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]