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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:50:43 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062715

Secondary Accession Numbers

HMDB62715

Metabolite Identification

Common Name

N-acetyl-L-2-aminoadipate(2-)

Description

2-[(1-hydroxyethylidene)amino]hexanedioic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 2-[(1-hydroxyethylidene)amino]hexanedioic acid is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305171800412D          

 14 13  0  0  0  0            999 V2000
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  2  0  0  0  0
  7  1  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062715

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NC(CCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)

> <INCHI_KEY>
FTTGAAZKBNZDCZ-UHFFFAOYSA-N

> <FORMULA>
C8H13NO5

> <MOLECULAR_WEIGHT>
203.194

> <EXACT_MASS>
203.079372523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.421081541511427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-hydroxyethylidene)amino]hexanedioic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.15115737533333315

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.3652478131026955

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.568435247888916

> <JCHEM_PKA_STRONGEST_BASIC>
1.2038030001667286

> <JCHEM_POLAR_SURFACE_AREA>
107.19

> <JCHEM_REFRACTIVITY>
45.8542

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxyethylidene)amino]hexanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   2.667   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       6.930   6.668   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.240   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.470   4.001   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.240   5.335   0.000  0.00  0.00           O+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8                                                            
CONECT   10    1   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0062715
HETATM    1  C1  UNL     1      -3.796   0.971   0.643  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.512   0.331   0.210  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.119   0.552  -1.095  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.893  -0.364   1.085  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.646  -1.003   0.713  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.362   0.085   0.479  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.724  -0.395   0.084  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.587   0.850  -0.097  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.973   0.478  -0.494  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.355  -0.705  -0.653  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.867   1.520  -0.692  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.860  -1.901  -0.432  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.100  -2.528  -0.914  1.00  0.00           O  
HETATM   14  O5  UNL     1      -2.114  -2.054  -0.974  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.554   0.168   0.660  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.074   1.817  -0.030  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.662   1.338   1.687  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.753   0.482  -1.879  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.271  -1.648   1.548  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.024   0.798  -0.280  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.481   0.601   1.475  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.703  -0.853  -0.949  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.207  -1.064   0.799  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.661   1.414   0.853  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.153   1.531  -0.856  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.891   2.229   0.053  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.835  -2.649  -0.559  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    4
CONECT    3   18
CONECT    4    5
CONECT    5    6   12   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   11
CONECT   11   26
CONECT   12   13   13   14
CONECT   14   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[(1-Hydroxyethylidene)amino]hexanedioate	Generator
N-Acetyl-L-2-aminoadipic acid(2-)	Generator
N(2)-Acetyl-L-aminoadipate	HMDB
N(2)-Acetyl-L-aminoadipic acid	HMDB
N-Acetyl-L-2-aminoadipate	HMDB
N-Acetyl-L-2-aminoadipate dianion	HMDB
N-Acetyl-L-2-aminoadipic acid	HMDB
N-Acetyl-L-2-aminoadipic acid dianion	HMDB

Chemical Formula

C₈H₁₃NO₅

Average Molecular Weight

203.194

Monoisotopic Molecular Weight

203.079372523

IUPAC Name

2-[(1-hydroxyethylidene)amino]hexanedioic acid

Traditional Name

2-[(1-hydroxyethylidene)amino]hexanedioic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC(CCCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)

InChI Key

FTTGAAZKBNZDCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	53.9 g/l	ALOGPS
LogP	-0.14	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.33	ALOGPS
logP	0.15	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	45.85 m³·mol⁻¹	ChemAxon
Polarizability	19.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	140.08	30932474
DeepCCS	[M-H]-	136.253	30932474
DeepCCS	[M-2H]-	173.711	30932474
DeepCCS	[M+Na]+	149.265	30932474
AllCCS	[M+H]+	146.1	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	149.4	32859911
AllCCS	[M+Na]+	150.4	32859911
AllCCS	[M-H]-	142.6	32859911
AllCCS	[M+Na-2H]-	143.7	32859911
AllCCS	[M+HCOO]-	145.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-acetyl-L-2-aminoadipate(2-)	CC(O)=NC(CCCC(O)=O)C(O)=O	2971.9	Standard polar	33892256
N-acetyl-L-2-aminoadipate(2-)	CC(O)=NC(CCCC(O)=O)C(O)=O	1521.5	Standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-)	CC(O)=NC(CCCC(O)=O)C(O)=O	1786.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-acetyl-L-2-aminoadipate(2-),1TMS,isomer #1	CC(=NC(CCCC(=O)O)C(=O)O)O[Si](C)(C)C	1889.7	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),1TMS,isomer #2	CC(O)=NC(CCCC(=O)O[Si](C)(C)C)C(=O)O	1889.2	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),1TMS,isomer #3	CC(O)=NC(CCCC(=O)O)C(=O)O[Si](C)(C)C	1865.7	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),2TMS,isomer #1	CC(=NC(CCCC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	1904.8	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),2TMS,isomer #2	CC(=NC(CCCC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1926.6	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),2TMS,isomer #3	CC(O)=NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1888.5	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),3TMS,isomer #1	CC(=NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1934.6	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),1TBDMS,isomer #1	CC(=NC(CCCC(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C	2126.4	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),1TBDMS,isomer #2	CC(O)=NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2104.0	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),1TBDMS,isomer #3	CC(O)=NC(CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2098.1	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),2TBDMS,isomer #1	CC(=NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2352.4	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),2TBDMS,isomer #2	CC(=NC(CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2349.6	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),2TBDMS,isomer #3	CC(O)=NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2320.6	Semi standard non polar	33892256
N-acetyl-L-2-aminoadipate(2-),3TBDMS,isomer #1	CC(=NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2534.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-acetyl-L-2-aminoadipate(2-) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-L-2-aminoadipate(2-) 10V, Positive-QTOF	splash10-000i-0910000000-ea6b38349f1a08d0f76b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-L-2-aminoadipate(2-) 20V, Positive-QTOF	splash10-090c-0900000000-4e27f4b36eb2edfcf0ac	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-L-2-aminoadipate(2-) 40V, Positive-QTOF	splash10-03dm-9700000000-b642614567b0cb9ea542	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-L-2-aminoadipate(2-) 10V, Negative-QTOF	splash10-0ue9-0960000000-56c227bf79baed1458d5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-L-2-aminoadipate(2-) 20V, Negative-QTOF	splash10-08gl-2910000000-19ff89a6d935a91e079d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-L-2-aminoadipate(2-) 40V, Negative-QTOF	splash10-052f-9200000000-ea6fcaa4e89b51f6a839	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-L-2-aminoadipate(2-) 10V, Negative-QTOF	splash10-001l-0900000000-ad7709cd317b3934d16c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-L-2-aminoadipate(2-) 20V, Negative-QTOF	splash10-06r6-1900000000-78847dc425ae6930aade	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-L-2-aminoadipate(2-) 40V, Negative-QTOF	splash10-0006-9100000000-baa1a3fbd253e07112fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-L-2-aminoadipate(2-) 10V, Positive-QTOF	splash10-03di-0910000000-95421eb324467f056488	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-L-2-aminoadipate(2-) 20V, Positive-QTOF	splash10-03di-2900000000-af5b9e5df042aa05ab30	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-L-2-aminoadipate(2-) 40V, Positive-QTOF	splash10-0a4l-9100000000-a03ed13ca389738a2728	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13943174

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]

Showing metabocard for N-acetyl-L-2-aminoadipate(2-) (HMDB0062715)

MOL for HMDB0062715 (N-acetyl-L-2-aminoadipate(2-))

3D MOL for HMDB0062715 (N-acetyl-L-2-aminoadipate(2-))

3D SDF for HMDB0062715 (N-acetyl-L-2-aminoadipate(2-))

3D-SDF for HMDB0062715 (N-acetyl-L-2-aminoadipate(2-))

PDB for HMDB0062715 (N-acetyl-L-2-aminoadipate(2-))

3D PDB for HMDB0062715 (N-acetyl-L-2-aminoadipate(2-))

SMILES for HMDB0062715 (N-acetyl-L-2-aminoadipate(2-))

INCHI for HMDB0062715 (N-acetyl-L-2-aminoadipate(2-))

Structure for HMDB0062715 (N-acetyl-L-2-aminoadipate(2-))

3D Structure for HMDB0062715 (N-acetyl-L-2-aminoadipate(2-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra