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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:16:09 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040694

Secondary Accession Numbers

HMDB40694

Metabolite Identification

Common Name

Agaritinal

Description

Agaritinal belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Agaritinal.

Structure

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

HMDB0040694
     RDKit          3D
Agaritinal
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.3677   -2.1280   -0.9847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092   -0.9536   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -0.5480   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    0.6422    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.9162   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    0.2086   -1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    1.9970    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    2.2489   -0.4579 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    1.3333   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    0.1877    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -0.6780    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -0.4022    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -1.3007    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -1.0266   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    0.7526   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    1.6002   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -1.2490    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -2.4213    1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -0.3644    2.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -1.9784   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -2.9397   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014   -0.1419   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -1.3834   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -0.2407   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    0.5358    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.5159   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    2.5868    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    3.1091   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.0629    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -1.5845    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522   -2.2105    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.9546   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    2.5084   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    0.5162    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 16  9  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
M  END

  Mrv0541 09121202162D          

 19 19  0  0  0  0            999 V2000
    0.3708   -2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -2.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    2.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040694

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(=O)NNC1=CC=C(C=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,7,10,14H,5-6,13H2,(H,15,17)(H,18,19)

> <INCHI_KEY>
OLPOUQMVOMXOGV-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O4

> <MOLECULAR_WEIGHT>
265.2652

> <EXACT_MASS>
265.106255983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.467208402764335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[N'-(4-formylphenyl)hydrazinecarbonyl]butanoic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-2.1866470740049695

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.267076927335932

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8628078247650501

> <JCHEM_PKA_STRONGEST_BASIC>
9.311963611956147

> <JCHEM_POLAR_SURFACE_AREA>
121.52000000000001

> <JCHEM_REFRACTIVITY>
69.3745

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[N'-(4-formylphenyl)hydrazinecarbonyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040694
     RDKit          3D
Agaritinal
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.3677   -2.1280   -0.9847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092   -0.9536   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -0.5480   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    0.6422    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.9162   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    0.2086   -1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    1.9970    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    2.2489   -0.4579 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    1.3333   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    0.1877    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -0.6780    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -0.4022    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -1.3007    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -1.0266   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    0.7526   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    1.6002   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -1.2490    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -2.4213    1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -0.3644    2.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -1.9784   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -2.9397   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014   -0.1419   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -1.3834   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -0.2407   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    0.5358    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.5159   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    2.5868    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    3.1091   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.0629    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -1.5845    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522   -2.2105    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.9546   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    2.5084   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    0.5162    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 16  9  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0       0.692  -4.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.924  -3.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.924  -1.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.538  -1.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.846  -1.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.692  -3.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.078  -4.003   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.078  -5.543   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.310  -0.769   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.464   0.769   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -3.464   3.233   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.078   4.003   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.924   5.543   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.308   1.539   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.846   3.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.538   3.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.924   3.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.232   1.539   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.846   0.923   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10                                                       
CONECT   10    9   18                                                       
CONECT   11   12                                                            
CONECT   12   11   13   15                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   12   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   10   17   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0040694
HETATM    1  N1  UNL     1      -4.368  -2.128  -0.985  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.009  -0.954  -0.173  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.631  -0.548  -0.615  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.085   0.642   0.102  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.715   0.916  -0.453  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.220   0.209  -1.363  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.047   1.997   0.054  1.00  0.00           N  
HETATM    8  N3  UNL     1       1.309   2.249  -0.458  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.359   1.333  -0.219  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.220   0.188   0.505  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.273  -0.678   0.711  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.513  -0.402   0.182  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.635  -1.301   0.388  1.00  0.00           C  
HETATM   14  O2  UNL     1       6.757  -1.027  -0.107  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.670   0.753  -0.552  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.625   1.600  -0.750  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.135  -1.249   1.258  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.499  -2.421   1.611  1.00  0.00           O  
HETATM   19  O4  UNL     1      -3.893  -0.364   2.281  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.247  -1.978  -1.511  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.501  -2.940  -0.308  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.701  -0.142  -0.475  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.925  -1.383  -0.552  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.740  -0.241  -1.696  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.039   0.536   1.200  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.730   1.516  -0.167  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.371   2.587   0.817  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.466   3.109  -1.012  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.249  -0.063   0.941  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.110  -1.585   1.299  1.00  0.00           H  
HETATM   31  H12 UNL     1       5.552  -2.210   0.956  1.00  0.00           H  
HETATM   32  H13 UNL     1       5.645   0.955  -0.959  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.742   2.508  -1.327  1.00  0.00           H  
HETATM   34  H15 UNL     1      -4.363   0.516   2.360  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3   17   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    6    7
CONECT    7    8   27
CONECT    8    9   28
CONECT    9   10   10   16
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13   15
CONECT   13   14   14   31
CONECT   15   16   16   32
CONECT   16   33
CONECT   17   18   18   19
CONECT   19   34
END

HMDB0040694
     RDKit          3D
Agaritinal
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.3677   -2.1280   -0.9847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092   -0.9536   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -0.5480   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    0.6422    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.9162   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    0.2086   -1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    1.9970    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    2.2489   -0.4579 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    1.3333   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    0.1877    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -0.6780    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -0.4022    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -1.3007    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -1.0266   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    0.7526   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    1.6002   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -1.2490    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -2.4213    1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -0.3644    2.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -1.9784   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -2.9397   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014   -0.1419   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -1.3834   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -0.2407   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    0.5358    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.5159   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    2.5868    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    3.1091   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.0629    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -1.5845    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522   -2.2105    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.9546   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    2.5084   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    0.5162    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 16  9  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N2-(g-Glutamyl)-4-formylphenylhydrazine	HMDB
2-Amino-4-[(4-formylphenyl)-C-hydroxycarbonohydrazonoyl]butanoate	HMDB

Chemical Formula

C₁₂H₁₅N₃O₄

Average Molecular Weight

265.2652

Monoisotopic Molecular Weight

265.106255983

IUPAC Name

2-amino-4-[N'-(4-formylphenyl)hydrazinecarbonyl]butanoic acid

Traditional Name

2-amino-4-[N'-(4-formylphenyl)hydrazinecarbonyl]butanoic acid

CAS Registry Number

114847-20-0

SMILES

NC(CCC(=O)NNC1=CC=C(C=O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C12H15N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,7,10,14H,5-6,13H2,(H,15,17)(H,18,19)

InChI Key

OLPOUQMVOMXOGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Alpha-amino acid
Benzaldehyde
Benzoyl
Phenylhydrazine
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
Amino acid
Carboxylic acid hydrazide
Carboxylic acid
Monocarboxylic acid or derivatives
Aldehyde
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040694)
Cytoplasm (HMDB: HMDB0040694)

Source

Exogenous

Exogenous (HMDB: HMDB0040694)

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	35010 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.66 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	69.37 m³·mol⁻¹	ChemAxon
Polarizability	26.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	161.325	31661259
DarkChem	[M-H]-	160.063	31661259
DeepCCS	[M+H]+	158.438	30932474
DeepCCS	[M-H]-	156.08	30932474
DeepCCS	[M-2H]-	188.966	30932474
DeepCCS	[M+Na]+	164.532	30932474
AllCCS	[M+H]+	159.4	32859911
AllCCS	[M+H-H2O]+	156.2	32859911
AllCCS	[M+NH4]+	162.4	32859911
AllCCS	[M+Na]+	163.3	32859911
AllCCS	[M-H]-	161.4	32859911
AllCCS	[M+Na-2H]-	161.6	32859911
AllCCS	[M+HCOO]-	161.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Agaritinal	NC(CCC(=O)NNC1=CC=C(C=O)C=C1)C(O)=O	3851.6	Standard polar	33892256
Agaritinal	NC(CCC(=O)NNC1=CC=C(C=O)C=C1)C(O)=O	2499.8	Standard non polar	33892256
Agaritinal	NC(CCC(=O)NNC1=CC=C(C=O)C=C1)C(O)=O	2970.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Agaritinal,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=O)NNC1=CC=C(C=O)C=C1	2849.8	Semi standard non polar	33892256
Agaritinal,1TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)NNC1=CC=C(C=O)C=C1)C(=O)O	2939.4	Semi standard non polar	33892256
Agaritinal,1TMS,isomer #3	C[Si](C)(C)N(NC1=CC=C(C=O)C=C1)C(=O)CCC(N)C(=O)O	2822.6	Semi standard non polar	33892256
Agaritinal,1TMS,isomer #4	C[Si](C)(C)N(NC(=O)CCC(N)C(=O)O)C1=CC=C(C=O)C=C1	2849.1	Semi standard non polar	33892256
Agaritinal,2TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NNC1=CC=C(C=O)C=C1)C(=O)O[Si](C)(C)C	2921.7	Semi standard non polar	33892256
Agaritinal,2TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NNC1=CC=C(C=O)C=C1)C(=O)O[Si](C)(C)C	2749.0	Standard non polar	33892256
Agaritinal,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C	2761.8	Semi standard non polar	33892256
Agaritinal,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C	2754.7	Standard non polar	33892256
Agaritinal,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C	2789.9	Semi standard non polar	33892256
Agaritinal,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C	2737.4	Standard non polar	33892256
Agaritinal,2TMS,isomer #4	C[Si](C)(C)N(C(CCC(=O)NNC1=CC=C(C=O)C=C1)C(=O)O)[Si](C)(C)C	3076.9	Semi standard non polar	33892256
Agaritinal,2TMS,isomer #4	C[Si](C)(C)N(C(CCC(=O)NNC1=CC=C(C=O)C=C1)C(=O)O)[Si](C)(C)C	2871.5	Standard non polar	33892256
Agaritinal,2TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C)C(=O)O	2871.8	Semi standard non polar	33892256
Agaritinal,2TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C)C(=O)O	2787.4	Standard non polar	33892256
Agaritinal,2TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C)C(=O)O	2917.5	Semi standard non polar	33892256
Agaritinal,2TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C)C(=O)O	2779.7	Standard non polar	33892256
Agaritinal,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CCC(N)C(=O)O)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C	2742.0	Semi standard non polar	33892256
Agaritinal,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CCC(N)C(=O)O)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C	2715.6	Standard non polar	33892256
Agaritinal,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)NNC1=CC=C(C=O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3020.2	Semi standard non polar	33892256
Agaritinal,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)NNC1=CC=C(C=O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2868.4	Standard non polar	33892256
Agaritinal,3TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2784.0	Semi standard non polar	33892256
Agaritinal,3TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2785.7	Standard non polar	33892256
Agaritinal,3TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2817.6	Semi standard non polar	33892256
Agaritinal,3TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2757.2	Standard non polar	33892256
Agaritinal,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C)[Si](C)(C)C	2650.1	Semi standard non polar	33892256
Agaritinal,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C)[Si](C)(C)C	2735.3	Standard non polar	33892256
Agaritinal,3TMS,isomer #5	C[Si](C)(C)N(NC1=CC=C(C=O)C=C1)C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2986.4	Semi standard non polar	33892256
Agaritinal,3TMS,isomer #5	C[Si](C)(C)N(NC1=CC=C(C=O)C=C1)C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2924.8	Standard non polar	33892256
Agaritinal,3TMS,isomer #6	C[Si](C)(C)N(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C=O)C=C1	3010.8	Semi standard non polar	33892256
Agaritinal,3TMS,isomer #6	C[Si](C)(C)N(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C=O)C=C1	2903.3	Standard non polar	33892256
Agaritinal,3TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2764.7	Semi standard non polar	33892256
Agaritinal,3TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2792.3	Standard non polar	33892256
Agaritinal,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2935.9	Semi standard non polar	33892256
Agaritinal,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2883.5	Standard non polar	33892256
Agaritinal,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2967.6	Semi standard non polar	33892256
Agaritinal,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2852.4	Standard non polar	33892256
Agaritinal,4TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2674.1	Semi standard non polar	33892256
Agaritinal,4TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2760.8	Standard non polar	33892256
Agaritinal,4TMS,isomer #4	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C	2900.8	Semi standard non polar	33892256
Agaritinal,4TMS,isomer #4	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C	2902.5	Standard non polar	33892256
Agaritinal,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2895.8	Semi standard non polar	33892256
Agaritinal,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2866.0	Standard non polar	33892256
Agaritinal,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NNC1=CC=C(C=O)C=C1	3132.3	Semi standard non polar	33892256
Agaritinal,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)NNC1=CC=C(C=O)C=C1)C(=O)O	3212.0	Semi standard non polar	33892256
Agaritinal,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NC1=CC=C(C=O)C=C1)C(=O)CCC(N)C(=O)O	3085.4	Semi standard non polar	33892256
Agaritinal,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(NC(=O)CCC(N)C(=O)O)C1=CC=C(C=O)C=C1	3098.4	Semi standard non polar	33892256
Agaritinal,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NNC1=CC=C(C=O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3448.6	Semi standard non polar	33892256
Agaritinal,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NNC1=CC=C(C=O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3210.5	Standard non polar	33892256
Agaritinal,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C	3299.1	Semi standard non polar	33892256
Agaritinal,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C	3193.6	Standard non polar	33892256
Agaritinal,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C	3321.0	Semi standard non polar	33892256
Agaritinal,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C	3177.9	Standard non polar	33892256
Agaritinal,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NNC1=CC=C(C=O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3580.8	Semi standard non polar	33892256
Agaritinal,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NNC1=CC=C(C=O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3286.3	Standard non polar	33892256
Agaritinal,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3384.2	Semi standard non polar	33892256
Agaritinal,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3221.2	Standard non polar	33892256
Agaritinal,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3424.3	Semi standard non polar	33892256
Agaritinal,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3222.3	Standard non polar	33892256
Agaritinal,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)C(=O)O)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C	3254.1	Semi standard non polar	33892256
Agaritinal,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)C(=O)O)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C	3157.3	Standard non polar	33892256
Agaritinal,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NNC1=CC=C(C=O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3790.2	Semi standard non polar	33892256
Agaritinal,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NNC1=CC=C(C=O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3528.5	Standard non polar	33892256
Agaritinal,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3510.7	Semi standard non polar	33892256
Agaritinal,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3436.4	Standard non polar	33892256
Agaritinal,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3534.0	Semi standard non polar	33892256
Agaritinal,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3418.4	Standard non polar	33892256
Agaritinal,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3389.4	Semi standard non polar	33892256
Agaritinal,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3355.7	Standard non polar	33892256
Agaritinal,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(NC1=CC=C(C=O)C=C1)C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3708.5	Semi standard non polar	33892256
Agaritinal,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(NC1=CC=C(C=O)C=C1)C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3501.4	Standard non polar	33892256
Agaritinal,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(C=O)C=C1	3729.7	Semi standard non polar	33892256
Agaritinal,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(C=O)C=C1	3482.9	Standard non polar	33892256
Agaritinal,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3504.3	Semi standard non polar	33892256
Agaritinal,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3410.4	Standard non polar	33892256
Agaritinal,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3852.6	Semi standard non polar	33892256
Agaritinal,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(NC1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3672.1	Standard non polar	33892256
Agaritinal,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3861.3	Semi standard non polar	33892256
Agaritinal,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NN(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3645.6	Standard non polar	33892256
Agaritinal,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3601.3	Semi standard non polar	33892256
Agaritinal,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3576.5	Standard non polar	33892256
Agaritinal,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C	3825.1	Semi standard non polar	33892256
Agaritinal,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C	3631.7	Standard non polar	33892256
Agaritinal,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3978.0	Semi standard non polar	33892256
Agaritinal,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(N(C1=CC=C(C=O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3793.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Agaritinal GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-7930000000-358054340ec4ac059d5c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agaritinal GC-MS (1 TMS) - 70eV, Positive	splash10-00di-6690000000-0f0f4c07ba1383b6cac5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agaritinal 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 - Agaritinal 10V, Positive-QTOF	splash10-00ys-0590000000-7b128f0fe7dbab064464	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agaritinal 20V, Positive-QTOF	splash10-0fl9-4790000000-7687e0520d5387e46601	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agaritinal 40V, Positive-QTOF	splash10-0a4i-9600000000-bf04b8bc53f521948ac9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agaritinal 10V, Negative-QTOF	splash10-03dr-0590000000-a63409bba2c03881e9f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agaritinal 20V, Negative-QTOF	splash10-01p9-1930000000-36e5f539d5e64c5da3a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agaritinal 40V, Negative-QTOF	splash10-0006-9600000000-ef3410cca5c773563b97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agaritinal 10V, Negative-QTOF	splash10-004i-0930000000-41a0f5ef1c81ae6985c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agaritinal 20V, Negative-QTOF	splash10-004i-4900000000-aa7f64bb927b5a31c1a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agaritinal 40V, Negative-QTOF	splash10-00dl-7900000000-45c3896d590cfafabc21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agaritinal 10V, Positive-QTOF	splash10-00r2-0490000000-0d2f8ff67bc139123369	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agaritinal 20V, Positive-QTOF	splash10-0089-7970000000-af086e4ff7880c89f1a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agaritinal 40V, Positive-QTOF	splash10-00dr-7900000000-783d45c64eaa25df9987	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB020496

KNApSAcK ID

C00054354

Chemspider ID

8420081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10244594

PDB ID

Not Available

ChEBI ID

165852

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885531

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Agaritinal (HMDB0040694)

MOL for HMDB0040694 (Agaritinal)

3D MOL for HMDB0040694 (Agaritinal)

3D SDF for HMDB0040694 (Agaritinal)

3D-SDF for HMDB0040694 (Agaritinal)

PDB for HMDB0040694 (Agaritinal)

3D PDB for HMDB0040694 (Agaritinal)

SMILES for HMDB0040694 (Agaritinal)

INCHI for HMDB0040694 (Agaritinal)

Structure for HMDB0040694 (Agaritinal)

3D Structure for HMDB0040694 (Agaritinal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra