Hmdb loader

Showing metabocard for N5-Acetylornithine (HMDB0240589)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-11-14 22:31:23 UTC
Update Date2022-09-22 18:34:32 UTC
HMDB IDHMDB0240589
Secondary Accession NumbersNone
Metabolite Identification
Common NameN5-Acetylornithine
DescriptionN5-Acetylornithine 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. N5-Acetylornithine has been detected, but not quantified in, several different foods, such as sour oranges (Citrus × aurantium), common grapes (Vitis vinifera), french plantains (Musa X paradisiaca), common verbenas (Verbena officinalis), and lambsquarters (Chenopodium album). This could make N5-acetylornithine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N5-Acetylornithine.
Structure
Data?1573771452
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240589 (N5-Acetylornithine)


  Mrv1652309042000412D          

 12 11  0  0  0  0            999 V2000
10002.177510001.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.462410001.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.747210001.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.033010001.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.318510001.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.604310001.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.318510002.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.892610001.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.605510001.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.320610001.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.605510002.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.892610000.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  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  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0240589 (N5-Acetylornithine)

HMDB0240589
     RDKit          3D
N5-Acetylornithine
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.6011   -0.0620   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    0.8318   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    2.0444   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.2805    0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -0.2650    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    0.0392    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -0.6438    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.3206   -0.0191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7344    1.1008   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024   -1.0531    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -2.3063    0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8127   -0.3448    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.2877   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.0030   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    0.4577   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    1.5236    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.1164    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -1.4117    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    1.1207    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -0.3328   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -1.7415    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -0.3172    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.6260   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.5831   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    1.5036    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2784    0.3466    0.3559 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
  8 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  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  6
  9 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0240589 (N5-Acetylornithine)


  Mrv1652309042000412D          

 12 11  0  0  0  0            999 V2000
10002.177510001.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.462410001.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.747210001.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.033010001.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.318510001.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.604310001.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.318510002.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.892610001.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.605510001.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.320610001.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.605510002.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.892610000.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  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  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240589

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
SRXKAYJJGAAOBP-LURJTMIESA-N

> <FORMULA>
C7H14N2O3

> <MOLECULAR_WEIGHT>
174.1977

> <EXACT_MASS>
174.100442324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.094754850427144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-3.5982506063110407

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.93311034050609

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.353047315697068

> <JCHEM_PKA_STRONGEST_BASIC>
9.225136594416627

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
42.652300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(delta)-acetylornithine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240589 (N5-Acetylornithine)

HMDB0240589
     RDKit          3D
N5-Acetylornithine
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.6011   -0.0620   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    0.8318   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    2.0444   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.2805    0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -0.2650    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    0.0392    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -0.6438    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.3206   -0.0191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7344    1.1008   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024   -1.0531    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -2.3063    0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8127   -0.3448    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.2877   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.0030   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    0.4577   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    1.5236    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.1164    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -1.4117    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    1.1207    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -0.3328   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -1.7415    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -0.3172    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.6260   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.5831   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    1.5036    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2784    0.3466    0.3559 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
  8 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  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  6
  9 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0240589 (N5-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    8670.7318669.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.3968669.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.0618669.772   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8666.7288669.004   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8665.3958669.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8664.0618669.004   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8665.3958671.311   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8672.0668669.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8673.3978669.772   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8674.7328669.004   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8673.3978671.311   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0    8672.0668667.464   0.000  0.00  0.00           N+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0240589 (N5-Acetylornithine)

COMPND    HMDB0240589
HETATM    1  C1  UNL     1       4.601  -0.062  -0.842  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.465   0.832  -0.346  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.721   2.044  -0.494  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.328   0.281   0.188  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.202  -0.265   0.716  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.119   0.039   0.011  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.268  -0.644   0.710  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.536  -0.321  -0.019  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.734   1.101  -0.010  1.00  0.00           N  
HETATM   10  C7  UNL     1      -3.702  -1.053   0.487  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.664  -2.306   0.494  1.00  0.00           O  
HETATM   12  O3  UNL     1      -4.813  -0.345   0.943  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.368  -0.288  -1.882  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.599  -1.003  -0.268  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.556   0.458  -0.713  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.812   1.524   0.402  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.070  -0.116   1.833  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.247  -1.412   0.663  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.276   1.121   0.001  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.099  -0.333  -1.033  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.060  -1.741   0.717  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.380  -0.317   1.769  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.382  -0.626  -1.095  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.134   1.583  -0.709  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.524   1.504   0.934  1.00  0.00           H  
HETATM   26  H14 UNL     1      -5.278   0.347   0.356  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   10   23
CONECT    9   24   25
CONECT   10   11   11   12
CONECT   12   26
END
Download

SMILES for HMDB0240589 (N5-Acetylornithine)

CC(=O)NCCC[C@H](N)C(O)=O
Download

INCHI for HMDB0240589 (N5-Acetylornithine)

InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N(delta)-AcetylornithineChEBI
N(Δ)-acetylornithineGenerator
N(delta)-Acetylornithine, (DL)-isomerHMDB
N-AcetylornithineHMDB
delta-N-AcetylornithineHMDB
(2S)-2-Acetamido-5-aminopentanoic acidHMDB
(2S)-2-Amino-5-acetamidopentanoic acidHMDB
(2S)-5-Amino-2-acetamidopentanoic acidHMDB
N(delta)-Acetyl-L-ornithineHMDB
N(Δ)-acetyl-L-ornithineHMDB
N-Acetyl-L-ornithineHMDB
N-delta-AcetylornithineHMDB
N-Δ-acetylornithineHMDB
N5-Acetyl-L-ornithineHMDB
Ndelta-acetyl-L-ornithineHMDB
Ndelta-acetylornithineHMDB
Nδ-acetyl-L-ornithineHMDB
Nδ-acetylornithineHMDB
delta-Acetyl-L-ornithineHMDB
Omega-N-acetylornithineHMDB
Δ-acetyl-L-ornithineHMDB
Ω-N-acetylornithineHMDB
N5-AcetylornithineHMDB
Chemical FormulaC7H14N2O3
Average Molecular Weight174.1977
Monoisotopic Molecular Weight174.100442324
IUPAC Name(2S)-2-amino-5-acetamidopentanoic acid
Traditional NameN(delta)-acetylornithine
CAS Registry Number2185-16-2
SMILES
CC(=O)NCCC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChI KeySRXKAYJJGAAOBP-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
  • 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
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-2.8ALOGPS
logP-3.6ChemAxon
logS-0.65ALOGPS
pKa (Strongest Acidic)2.35ChemAxon
pKa (Strongest Basic)9.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.65 m³·mol⁻¹ChemAxon
Polarizability18.09 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]+137.09530932474
DeepCCS[M-H]-133.26830932474
DeepCCS[M-2H]-170.86330932474
DeepCCS[M+Na]+146.40130932474
AllCCS[M+H]+139.232859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+142.732859911
AllCCS[M+Na]+143.732859911
AllCCS[M-H]-136.832859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-140.232859911

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. Predicted by Afia on May 17, 2022.1.47 minutes32390414
Predicted by Siyang on May 30, 20229.1677 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.43 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid445.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid258.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid58.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid164.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid45.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid261.8 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 Acid236.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)755.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid569.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid675.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid172.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid186.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate716.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA468.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water366.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N5-AcetylornithineCC(=O)NCCC[C@H](N)C(O)=O2554.5Standard polar33892256
N5-AcetylornithineCC(=O)NCCC[C@H](N)C(O)=O1751.0Standard non polar33892256
N5-AcetylornithineCC(=O)NCCC[C@H](N)C(O)=O1982.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N5-Acetylornithine,1TMS,isomer #1CC(=O)NCCC[C@H](N)C(=O)O[Si](C)(C)C1735.7Semi standard non polar33892256
N5-Acetylornithine,1TMS,isomer #2CC(=O)NCCC[C@H](N[Si](C)(C)C)C(=O)O1807.1Semi standard non polar33892256
N5-Acetylornithine,1TMS,isomer #3CC(=O)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C1795.9Semi standard non polar33892256
N5-Acetylornithine,2TMS,isomer #1CC(=O)NCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1841.5Semi standard non polar33892256
N5-Acetylornithine,2TMS,isomer #1CC(=O)NCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1823.1Standard non polar33892256
N5-Acetylornithine,2TMS,isomer #1CC(=O)NCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C2297.0Standard polar33892256
N5-Acetylornithine,2TMS,isomer #2CC(=O)N(CCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C1738.0Semi standard non polar33892256
N5-Acetylornithine,2TMS,isomer #2CC(=O)N(CCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C1855.3Standard non polar33892256
N5-Acetylornithine,2TMS,isomer #2CC(=O)N(CCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2559.4Standard polar33892256
N5-Acetylornithine,2TMS,isomer #3CC(=O)N(CCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C1861.9Semi standard non polar33892256
N5-Acetylornithine,2TMS,isomer #3CC(=O)N(CCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C1849.9Standard non polar33892256
N5-Acetylornithine,2TMS,isomer #3CC(=O)N(CCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2404.5Standard polar33892256
N5-Acetylornithine,2TMS,isomer #4CC(=O)NCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1969.1Semi standard non polar33892256
N5-Acetylornithine,2TMS,isomer #4CC(=O)NCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1864.8Standard non polar33892256
N5-Acetylornithine,2TMS,isomer #4CC(=O)NCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2471.2Standard polar33892256
N5-Acetylornithine,3TMS,isomer #1CC(=O)N(CCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1831.0Semi standard non polar33892256
N5-Acetylornithine,3TMS,isomer #1CC(=O)N(CCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1897.0Standard non polar33892256
N5-Acetylornithine,3TMS,isomer #1CC(=O)N(CCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2037.8Standard polar33892256
N5-Acetylornithine,3TMS,isomer #2CC(=O)NCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1993.2Semi standard non polar33892256
N5-Acetylornithine,3TMS,isomer #2CC(=O)NCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1928.0Standard non polar33892256
N5-Acetylornithine,3TMS,isomer #2CC(=O)NCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2134.3Standard polar33892256
N5-Acetylornithine,3TMS,isomer #3CC(=O)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1985.8Semi standard non polar33892256
N5-Acetylornithine,3TMS,isomer #3CC(=O)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1969.5Standard non polar33892256
N5-Acetylornithine,3TMS,isomer #3CC(=O)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2192.7Standard polar33892256
N5-Acetylornithine,4TMS,isomer #1CC(=O)N(CCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1997.2Semi standard non polar33892256
N5-Acetylornithine,4TMS,isomer #1CC(=O)N(CCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2007.1Standard non polar33892256
N5-Acetylornithine,4TMS,isomer #1CC(=O)N(CCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1960.8Standard polar33892256
N5-Acetylornithine,1TBDMS,isomer #1CC(=O)NCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2012.8Semi standard non polar33892256
N5-Acetylornithine,1TBDMS,isomer #2CC(=O)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O2075.7Semi standard non polar33892256
N5-Acetylornithine,1TBDMS,isomer #3CC(=O)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C2012.1Semi standard non polar33892256
N5-Acetylornithine,2TBDMS,isomer #1CC(=O)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2319.7Semi standard non polar33892256
N5-Acetylornithine,2TBDMS,isomer #1CC(=O)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2242.5Standard non polar33892256
N5-Acetylornithine,2TBDMS,isomer #1CC(=O)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2394.4Standard polar33892256
N5-Acetylornithine,2TBDMS,isomer #2CC(=O)N(CCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2223.5Semi standard non polar33892256
N5-Acetylornithine,2TBDMS,isomer #2CC(=O)N(CCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2285.0Standard non polar33892256
N5-Acetylornithine,2TBDMS,isomer #2CC(=O)N(CCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2601.4Standard polar33892256
N5-Acetylornithine,2TBDMS,isomer #3CC(=O)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2343.8Semi standard non polar33892256
N5-Acetylornithine,2TBDMS,isomer #3CC(=O)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2278.0Standard non polar33892256
N5-Acetylornithine,2TBDMS,isomer #3CC(=O)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2481.0Standard polar33892256
N5-Acetylornithine,2TBDMS,isomer #4CC(=O)NCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2433.2Semi standard non polar33892256
N5-Acetylornithine,2TBDMS,isomer #4CC(=O)NCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2282.3Standard non polar33892256
N5-Acetylornithine,2TBDMS,isomer #4CC(=O)NCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2487.6Standard polar33892256
N5-Acetylornithine,3TBDMS,isomer #1CC(=O)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2519.8Semi standard non polar33892256
N5-Acetylornithine,3TBDMS,isomer #1CC(=O)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2500.6Standard non polar33892256
N5-Acetylornithine,3TBDMS,isomer #1CC(=O)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2392.5Standard polar33892256
N5-Acetylornithine,3TBDMS,isomer #2CC(=O)NCCC[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)C2667.7Semi standard non polar33892256
N5-Acetylornithine,3TBDMS,isomer #2CC(=O)NCCC[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)C2531.1Standard non polar33892256
N5-Acetylornithine,3TBDMS,isomer #2CC(=O)NCCC[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)C2407.7Standard polar33892256
N5-Acetylornithine,3TBDMS,isomer #3CC(=O)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2657.5Semi standard non polar33892256
N5-Acetylornithine,3TBDMS,isomer #3CC(=O)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2560.9Standard non polar33892256
N5-Acetylornithine,3TBDMS,isomer #3CC(=O)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2465.5Standard polar33892256
N5-Acetylornithine,4TBDMS,isomer #1CC(=O)N(CCC[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)C)[Si](C)(C)C(C)(C)C2873.9Semi standard non polar33892256
N5-Acetylornithine,4TBDMS,isomer #1CC(=O)N(CCC[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)C)[Si](C)(C)C(C)(C)C2764.4Standard non polar33892256
N5-Acetylornithine,4TBDMS,isomer #1CC(=O)N(CCC[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)C)[Si](C)(C)C(C)(C)C2418.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N5-Acetylornithine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N5-Acetylornithine 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 - N5-Acetylornithine 10V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N5-Acetylornithine 20V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N5-Acetylornithine 40V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N5-Acetylornithine 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N5-Acetylornithine 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N5-Acetylornithine 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N5-Acetylornithine 10V, Negative-QTOFsplash10-001i-0900000000-0c16f03d7777510bd4082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N5-Acetylornithine 20V, Negative-QTOFsplash10-053r-6900000000-3940636d44682a9a767b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N5-Acetylornithine 40V, Negative-QTOFsplash10-0006-9000000000-37685caeb6abe5e468152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N5-Acetylornithine 10V, Positive-QTOFsplash10-004i-2900000000-e6e464752862ef55270b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N5-Acetylornithine 20V, Positive-QTOFsplash10-00di-9300000000-634d2088031c66e29fec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N5-Acetylornithine 40V, Positive-QTOFsplash10-00di-9000000000-6af75747a42ba65860f42021-09-24Wishart 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
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112403
KNApSAcK IDNot Available
Chemspider ID167777
KEGG Compound IDNot Available
BioCyc IDCPD-13644
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound193343
PDB IDNot Available
ChEBI ID44673
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 ]