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Showing metabocard for N2-Acetylornithine (HMDB0003357)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-12 19:18:46 UTC
Update Date2023-02-21 17:16:37 UTC
HMDB IDHMDB0003357
Secondary Accession Numbers
  • HMDB0006489
  • HMDB03357
  • HMDB06489
Metabolite Identification
Common NameN2-Acetylornithine
DescriptionN2-Acetylornithine belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N2-Acetylornithine exists in all living species, ranging from bacteria to plants to humans. N2-Acetylornithine is found, on average, in the highest concentration within a few different foods, such as wheats (Triticum), nanking cherries (Prunus tomentosa), and red raspberries (Rubus idaeus) and in a lower concentration in red bell peppers (Capsicum annuum), dills (Anethum graveolens), and carrots (Daucus carota ssp. sativus). N2-Acetylornithine has also been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), pears (Pyrus communis), black chokeberries (Photinia melanocarpa), macadamia nuts (Macadamia), and garland chrysanthemums (Chrysanthemum coronarium). This could make N2-acetylornithine a potential biomarker for the consumption of these foods. N2-Acetylornithine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on N2-Acetylornithine.
Structure
Data?1676999797
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003357 (N2-Acetylornithine)


  Mrv1652309042000292D          

 12 11  0  0  0  0            999 V2000
 9985.2638 9984.9480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.2638 9984.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9792 9983.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6947 9984.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9792 9982.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9792 9985.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6947 9984.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9792 9986.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.5493 9985.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.8351 9984.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.1208 9985.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.4066 9984.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0003357 (N2-Acetylornithine)

HMDB0003357
     RDKit          3D
N2-Acetylornithine
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.9092    2.2864   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    1.0296   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    0.6754   -2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    0.2948    0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -0.8980   -0.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6656   -0.8887    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347    0.2337   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.1151    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    1.1613   -0.5319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   -2.0377    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.8633    1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.3364    0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    2.2986   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    3.1503   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    2.3646    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    0.6396    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0973   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -0.8049    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -1.8433   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    0.2089   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    1.2272   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898   -0.8661   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    0.0998    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    0.8373   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    1.0882   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -4.0750    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  6
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0003357 (N2-Acetylornithine)


  Mrv1652309042000292D          

 12 11  0  0  0  0            999 V2000
 9985.2638 9984.9480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.2638 9984.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9792 9983.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6947 9984.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9792 9982.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9792 9985.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6947 9984.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9792 9986.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.5493 9985.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.8351 9984.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.1208 9985.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.4066 9984.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003357

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
JRLGPAXAGHMNOL-LURJTMIESA-N

> <FORMULA>
C7H14N2O3

> <MOLECULAR_WEIGHT>
174.1977

> <EXACT_MASS>
174.100442324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.93686154192374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-amino-2-acetamidopentanoic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.5996013357873164

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.840829091959762

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8153807321669744

> <JCHEM_PKA_STRONGEST_BASIC>
9.904255219393407

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
42.652300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(2)-acetyl-L-ornithine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003357 (N2-Acetylornithine)

HMDB0003357
     RDKit          3D
N2-Acetylornithine
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.9092    2.2864   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    1.0296   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    0.6754   -2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    0.2948    0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -0.8980   -0.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6656   -0.8887    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347    0.2337   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.1151    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    1.1613   -0.5319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   -2.0377    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.8633    1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.3364    0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    2.2986   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    3.1503   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    2.3646    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    0.6396    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0973   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -0.8049    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -1.8433   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    0.2089   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    1.2272   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898   -0.8661   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    0.0998    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    0.8373   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    1.0882   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -4.0750    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  6
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0003357 (N2-Acetylornithine)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8639.1598638.570   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8639.1598637.032   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8640.4958636.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8641.8308637.032   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8640.4958634.721   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8640.4958639.339   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8641.8308638.570   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8640.4958640.879   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8637.8258639.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8636.4928638.570   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8635.1598639.339   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8633.8268638.570   0.000  0.00  0.00           N+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0003357 (N2-Acetylornithine)

COMPND    HMDB0003357
HETATM    1  C1  UNL     1      -2.909   2.286  -0.516  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.170   1.030  -0.857  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.199   0.675  -2.070  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.483   0.295   0.139  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.789  -0.898  -0.225  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.666  -0.889   0.170  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.435   0.234  -0.463  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.876   0.115   0.025  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.713   1.161  -0.532  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.419  -2.038   0.517  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.378  -1.863   1.294  1.00  0.00           O  
HETATM   12  O3  UNL     1      -0.935  -3.336   0.350  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.890   2.299  -1.026  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.332   3.150  -0.845  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.112   2.365   0.570  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.498   0.640   1.113  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.889  -1.097  -1.297  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.773  -0.805   1.258  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.108  -1.843  -0.184  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.438   0.209  -1.567  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.061   1.227  -0.103  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.290  -0.866  -0.337  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.892   0.100   1.129  1.00  0.00           H  
HETATM   24  H12 UNL     1       4.711   0.837  -0.370  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.594   1.088  -1.584  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.554  -4.075   0.050  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5   16
CONECT    5    6   10   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   24   25
CONECT   10   11   11   12
CONECT   12   26
END
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SMILES for HMDB0003357 (N2-Acetylornithine)

CC(=O)N[C@@H](CCCN)C(O)=O
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INCHI for HMDB0003357 (N2-Acetylornithine)

InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-AcetylornithineChEBI
N2-Acetyl-L-ornithineChEBI
(2S)-2-acetamido-5-AminopentanoateHMDB
(2S)-2-acetamido-5-Aminopentanoic acidHMDB
Acetyl-ornithineHMDB
AORHMDB
N(2)-Acetyl-L-ornithineHMDB
(2S)-5-Amino-2-acetamidopentanoic acidHMDB
N(alpha)-Acetyl-L-ornithineHMDB
N(alpha)-AcetylornithineHMDB
N(α)-Acetyl-L-ornithineHMDB
N(α)-AcetylornithineHMDB
N-Acetyl-L-ornithineHMDB
Nalpha-Acetyl-L-ornithineHMDB
Nalpha-AcetylornithineHMDB
Nα-Acetyl-L-ornithineHMDB
Nα-AcetylornithineHMDB
N2-AcetylornithineHMDB
N-alpha-AcetylornithineHMDB
N-α-AcetylornithineHMDB
Chemical FormulaC7H14N2O3
Average Molecular Weight174.1977
Monoisotopic Molecular Weight174.100442324
IUPAC Name(2S)-5-amino-2-acetamidopentanoic acid
Traditional NameN(2)-acetyl-L-ornithine
CAS Registry Number6205-08-9
SMILES
CC(=O)N[C@@H](CCCN)C(O)=O
InChI Identifier
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChI KeyJRLGPAXAGHMNOL-LURJTMIESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated 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 ParentN-acyl-L-alpha-amino acids
Alternative Parents
Substituents
  • N-acyl-l-alpha-amino acid
  • Fatty acid
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.896Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+MetCCS_train_pos136.94930932474
[M+H]+Not Available136.936http://allccs.zhulab.cn/database/detail?ID=AllCCS00000501
Predicted Molecular Properties
PropertyValueSource
Water Solubility37.8 g/LALOGPS
logP-2.7ALOGPS
logP-3.6ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)9.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.65 m³·mol⁻¹ChemAxon
Polarizability17.94 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
DarkChem[M+H]+141.0731661259
DarkChem[M-H]-139.56131661259
DeepCCS[M+H]+136.32730932474
DeepCCS[M-H]-132.63430932474
DeepCCS[M-2H]-169.88730932474
DeepCCS[M+Na]+145.42530932474
AllCCS[M+H]+140.132859911
AllCCS[M+H-H2O]+136.432859911
AllCCS[M+NH4]+143.732859911
AllCCS[M+Na]+144.732859911
AllCCS[M-H]-136.632859911
AllCCS[M+Na-2H]-138.232859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N2-AcetylornithineCC(=O)N[C@@H](CCCN)C(O)=O2485.5Standard polar33892256
N2-AcetylornithineCC(=O)N[C@@H](CCCN)C(O)=O1684.2Standard non polar33892256
N2-AcetylornithineCC(=O)N[C@@H](CCCN)C(O)=O1656.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N2-Acetylornithine,1TMS,isomer #1CC(=O)N[C@@H](CCCN)C(=O)O[Si](C)(C)C1625.3Semi standard non polar33892256
N2-Acetylornithine,1TMS,isomer #2CC(=O)N[C@@H](CCCN[Si](C)(C)C)C(=O)O1746.6Semi standard non polar33892256
N2-Acetylornithine,1TMS,isomer #3CC(=O)N([C@@H](CCCN)C(=O)O)[Si](C)(C)C1623.2Semi standard non polar33892256
N2-Acetylornithine,2TMS,isomer #1CC(=O)N[C@@H](CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C1783.9Semi standard non polar33892256
N2-Acetylornithine,2TMS,isomer #1CC(=O)N[C@@H](CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C1830.6Standard non polar33892256
N2-Acetylornithine,2TMS,isomer #1CC(=O)N[C@@H](CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C2343.8Standard polar33892256
N2-Acetylornithine,2TMS,isomer #2CC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C1648.7Semi standard non polar33892256
N2-Acetylornithine,2TMS,isomer #2CC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C1758.9Standard non polar33892256
N2-Acetylornithine,2TMS,isomer #2CC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C2525.7Standard polar33892256
N2-Acetylornithine,2TMS,isomer #3CC(=O)N([C@@H](CCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C1751.7Semi standard non polar33892256
N2-Acetylornithine,2TMS,isomer #3CC(=O)N([C@@H](CCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C1847.0Standard non polar33892256
N2-Acetylornithine,2TMS,isomer #3CC(=O)N([C@@H](CCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C2298.2Standard polar33892256
N2-Acetylornithine,2TMS,isomer #4CC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1963.4Semi standard non polar33892256
N2-Acetylornithine,2TMS,isomer #4CC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1899.5Standard non polar33892256
N2-Acetylornithine,2TMS,isomer #4CC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O2667.6Standard polar33892256
N2-Acetylornithine,3TMS,isomer #1CC(=O)N([C@@H](CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1776.1Semi standard non polar33892256
N2-Acetylornithine,3TMS,isomer #1CC(=O)N([C@@H](CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1908.3Standard non polar33892256
N2-Acetylornithine,3TMS,isomer #1CC(=O)N([C@@H](CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1998.9Standard polar33892256
N2-Acetylornithine,3TMS,isomer #2CC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2009.1Semi standard non polar33892256
N2-Acetylornithine,3TMS,isomer #2CC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1936.4Standard non polar33892256
N2-Acetylornithine,3TMS,isomer #2CC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2201.8Standard polar33892256
N2-Acetylornithine,3TMS,isomer #3CC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C1939.3Semi standard non polar33892256
N2-Acetylornithine,3TMS,isomer #3CC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C1957.4Standard non polar33892256
N2-Acetylornithine,3TMS,isomer #3CC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2214.5Standard polar33892256
N2-Acetylornithine,4TMS,isomer #1CC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1972.7Semi standard non polar33892256
N2-Acetylornithine,4TMS,isomer #1CC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1995.5Standard non polar33892256
N2-Acetylornithine,4TMS,isomer #1CC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1961.9Standard polar33892256
N2-Acetylornithine,1TBDMS,isomer #1CC(=O)N[C@@H](CCCN)C(=O)O[Si](C)(C)C(C)(C)C1878.4Semi standard non polar33892256
N2-Acetylornithine,1TBDMS,isomer #2CC(=O)N[C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O2001.4Semi standard non polar33892256
N2-Acetylornithine,1TBDMS,isomer #3CC(=O)N([C@@H](CCCN)C(=O)O)[Si](C)(C)C(C)(C)C1867.6Semi standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #1CC(=O)N[C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2240.7Semi standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #1CC(=O)N[C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2201.4Standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #1CC(=O)N[C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2423.7Standard polar33892256
N2-Acetylornithine,2TBDMS,isomer #2CC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2127.5Semi standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #2CC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2168.8Standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #2CC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2547.9Standard polar33892256
N2-Acetylornithine,2TBDMS,isomer #3CC(=O)N([C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2268.6Semi standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #3CC(=O)N([C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2209.3Standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #3CC(=O)N([C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2411.6Standard polar33892256
N2-Acetylornithine,2TBDMS,isomer #4CC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2401.1Semi standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #4CC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2254.2Standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #4CC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2628.8Standard polar33892256
N2-Acetylornithine,3TBDMS,isomer #1CC(=O)N([C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2470.3Semi standard non polar33892256
N2-Acetylornithine,3TBDMS,isomer #1CC(=O)N([C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2447.6Standard non polar33892256
N2-Acetylornithine,3TBDMS,isomer #1CC(=O)N([C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2369.0Standard polar33892256
N2-Acetylornithine,3TBDMS,isomer #2CC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2650.3Semi standard non polar33892256
N2-Acetylornithine,3TBDMS,isomer #2CC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2499.2Standard non polar33892256
N2-Acetylornithine,3TBDMS,isomer #2CC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2455.8Standard polar33892256
N2-Acetylornithine,3TBDMS,isomer #3CC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2627.2Semi standard non polar33892256
N2-Acetylornithine,3TBDMS,isomer #3CC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2519.7Standard non polar33892256
N2-Acetylornithine,3TBDMS,isomer #3CC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2479.7Standard polar33892256
N2-Acetylornithine,4TBDMS,isomer #1CC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2837.1Semi standard non polar33892256
N2-Acetylornithine,4TBDMS,isomer #1CC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2725.5Standard non polar33892256
N2-Acetylornithine,4TBDMS,isomer #1CC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2419.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine GC-MS (4 TMS)splash10-0fk9-1930000000-28d5f476677a51e2f8ec2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine GC-MS (3 TMS)splash10-00di-2900000000-092b404eaa0526439b152014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine EI-B (Non-derivatized)splash10-0fk9-0930000000-6914c12040164b5148b02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine EI-B (Non-derivatized)splash10-00di-0910000000-25d42f7fce94b1cb4b5c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine GC-EI-TOF (Non-derivatized)splash10-0fk9-1920000000-e1b66d25c11eafd0e0a92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine GC-EI-TOF (Non-derivatized)splash10-00di-1900000000-0f0883367079e716da182017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine GC-MS (Non-derivatized)splash10-0fk9-1930000000-28d5f476677a51e2f8ec2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine GC-MS (Non-derivatized)splash10-00di-2900000000-092b404eaa0526439b152017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N2-Acetylornithine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9100000000-429f70cb44411bb909892016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N2-Acetylornithine GC-MS (1 TMS) - 70eV, Positivesplash10-0fkc-9410000000-cee666cdbec55f97a0a02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N2-Acetylornithine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N2-Acetylornithine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , negative-QTOFsplash10-00di-0900000000-52f0d0fb8a9a849e95d62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , negative-QTOFsplash10-001i-0900000000-d83ff24b1fd0244f8e2e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , negative-QTOFsplash10-001i-2900000000-e708e107e9183bfe0f762017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , negative-QTOFsplash10-053r-9400000000-afb6a5b65f59f01dc7612017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , negative-QTOFsplash10-0a4l-9000000000-4763dc8edae338a7f3362017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QTOF , negative-QTOFsplash10-001i-0900000000-d157410f17955c8e02562017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , positive-QTOFsplash10-004i-0900000000-52b9626c047fdc01fe7b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , positive-QTOFsplash10-014i-1900000000-c92081162e58f54cd2ec2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , positive-QTOFsplash10-00di-9200000000-476b94e0eacd5c51da0d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , positive-QTOFsplash10-00di-9000000000-e57c224e36a05f66f1b92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , positive-QTOFsplash10-00di-9000000000-44d1c5e14f69e175989a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-IT , positive-QTOFsplash10-03fr-0900000000-5fe61be67a41d8d0facc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QTOF , positive-QTOFsplash10-01b9-4900000000-624c1afbfd5d3b3b76cb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QTOF , positive-QTOFsplash10-01b9-4900000000-624c1afbfd5d3b3b76cb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine 10V, Negative-QTOFsplash10-00di-0900000000-310a7f3b3d4c1bf3af0b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine 40V, Positive-QTOFsplash10-00di-9000000000-d0f88533afec85ff5c622021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine 10V, Positive-QTOFsplash10-05r0-0900000000-f280065b578a1aa651492021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine 20V, Positive-QTOFsplash10-01b9-8900000000-cf2ff97fd954fbc2ad672021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine 40V, Negative-QTOFsplash10-0a59-9000000000-ff059f4dd36bc1002fbf2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2-Acetylornithine 10V, Positive-QTOFsplash10-056r-1900000000-28d5e48c6fc3a56a49372015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2-Acetylornithine 20V, Positive-QTOFsplash10-06tr-4900000000-8aa79d29a3d89249bf782015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2-Acetylornithine 40V, Positive-QTOFsplash10-01vx-9200000000-2f866830ef23136853fc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2-Acetylornithine 10V, Negative-QTOFsplash10-00di-0900000000-9b37a30ee623b4f18e802015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2-Acetylornithine 20V, Negative-QTOFsplash10-0c30-4900000000-019d18f26e04ab2b397a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2-Acetylornithine 40V, Negative-QTOFsplash10-052f-9100000000-b133fb2ce9e1a5eef7822015-09-15Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.30-2.00 uMAdult (>18 years old)Both
Normal		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified1.1 +/- 0.4 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified1.03 +/- 0.78 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified10 +/- 10 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified1.73 +/- 1.27 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified2.4596 +/- 1.69 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.12-3.46 umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified0.42(0.14-3.3) umol/mmol creatinineNewborn (0-30 days old)FemaleNormal details
UrineDetected and Quantified0.41(0.12-3.50) umol/mmol creatinineNewborn (0-30 days old)MaleNormal details
UrineDetected and Quantified1.3 (0.5-2.8) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleSupragingival Plaque details
UrineDetected and Quantified1.5724 +/- 1.5478 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified1.4016 +/- 0.9775 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Gastroesophageal reflux disease
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Supragingival Plaque
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023152
KNApSAcK IDNot Available
Chemspider ID388369
KEGG Compound IDC00437
BioCyc IDN-ALPHA-ACETYLORNITHINE
BiGG ID34982
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439232
PDB IDNot Available
ChEBI ID16543
Food Biomarker OntologyNot Available
VMH IDACORN
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Armstrong MD: N-delta-acetylornithine and S-methylcysteine in blood plasma. Biochim Biophys Acta. 1979 Nov 1;587(4):638-42. [PubMed:508804 ]

Enzymes

Enzyme Details
1. Aminoacylase-1
General function:
Involved in metallopeptidase activity
Specific function:
Involved in the hydrolysis of N-acylated or N-acetylated amino acids (except L-aspartate).
Gene Name:
ACY1
Uniprot ID:
Q03154
Molecular weight:
45884.705
Reactions
N2-Acetylornithine + Water → Acetic acid + Ornithinedetails