Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:31:11 UTC

Update Date

2022-03-07 02:53:51 UTC

HMDB ID

HMDB0033758

Secondary Accession Numbers

HMDB33758

Metabolite Identification

Common Name

L-Agaritine

Description

L-Agaritine 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. L-Agaritine has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make L-agaritine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-Agaritine.

Structure

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

HMDB0248057
     RDKit          3D
Agaritine
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2736   -1.3003   -0.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.1080   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.6486   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    0.4725    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    0.9370    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.4088   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    0.8320    1.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    1.2707    1.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.5633    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -0.6103    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -1.2884   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492   -0.8299   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204   -1.5586   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6205   -1.0632   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    0.3426    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    1.0189    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    0.8392   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    2.0564   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    0.1861    0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -1.4125    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -1.6894   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    0.2076   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    1.7452   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.1119   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.6151    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    1.0685    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    0.4313    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    2.1524    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.9640    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -2.2055   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -1.3720   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -2.6358   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8875   -1.5146    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307    0.7141    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    1.9356    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491    0.0091    1.2017 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  1  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
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 19 36  1  0
M  END


  Mrv0541 02241220312D          

 19 19  0  0  0  0            999 V2000
   -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
    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
   -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
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  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>
HMDB0033758

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)

> <INCHI_KEY>
SRSPQXBFDCGXIZ-UHFFFAOYSA-N

> <FORMULA>
C12H17N3O4

> <MOLECULAR_WEIGHT>
267.2811

> <EXACT_MASS>
267.121906047

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.35484300451305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{N'-[4-(hydroxymethyl)phenyl]hydrazinecarbonyl}butanoic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-2.666401747514098

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.521633497106357

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0123265829827113

> <JCHEM_PKA_STRONGEST_BASIC>
9.312007133339426

> <JCHEM_POLAR_SURFACE_AREA>
124.68

> <JCHEM_REFRACTIVITY>
69.6064

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agaritine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248057
     RDKit          3D
Agaritine
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2736   -1.3003   -0.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.1080   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.6486   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    0.4725    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    0.9370    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.4088   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    0.8320    1.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    1.2707    1.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.5633    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -0.6103    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -1.2884   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492   -0.8299   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204   -1.5586   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6205   -1.0632   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    0.3426    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    1.0189    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    0.8392   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    2.0564   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    0.1861    0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -1.4125    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -1.6894   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    0.2076   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    1.7452   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.1119   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.6151    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    1.0685    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    0.4313    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    2.1524    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.9640    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -2.2055   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -1.3720   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -2.6358   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8875   -1.5146    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307    0.7141    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    1.9356    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491    0.0091    1.2017 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  1  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
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 19 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.846  -1.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.692  -3.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.692  -4.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.924  -3.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.924  -1.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.538  -1.077   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    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    2    8                                                       
CONECT    8    7                                                            
CONECT    9    5   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    HMDB0033758
HETATM    1  N1  UNL     1       3.844  -1.247  -0.922  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.439  -0.026  -0.508  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.608   1.194  -0.528  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.417   1.131   0.338  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.415   0.130  -0.035  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.486  -0.469  -1.119  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.350  -0.155   0.862  1.00  0.00           N  
HETATM    8  N3  UNL     1      -0.593  -1.115   0.472  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.949  -0.784   0.214  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.350  -0.011  -0.869  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.685   0.278  -1.085  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.679  -0.182  -0.245  1.00  0.00           C  
HETATM   13  C9  UNL     1      -6.104   0.171  -0.533  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.417   1.417   0.048  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.302  -0.945   0.827  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.956  -1.236   1.045  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.139  -0.218   0.812  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.174  -1.375   1.284  1.00  0.00           O  
HETATM   19  O4  UNL     1       5.722   0.818   1.483  1.00  0.00           O  
HETATM   20  H1  UNL     1       3.796  -1.999  -0.203  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.369  -1.700  -1.736  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.323   0.165  -1.219  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.279   1.398  -1.603  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.203   2.096  -0.213  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.963   2.164   0.393  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.786   0.984   1.396  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.281   0.350   1.791  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.291  -2.095   0.374  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.585   0.354  -1.523  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.004   0.899  -1.938  1.00  0.00           H  
HETATM   31  H12 UNL     1      -6.763  -0.554  -0.038  1.00  0.00           H  
HETATM   32  H13 UNL     1      -6.295   0.152  -1.607  1.00  0.00           H  
HETATM   33  H14 UNL     1      -5.595   1.788   0.459  1.00  0.00           H  
HETATM   34  H15 UNL     1      -5.063  -1.314   1.494  1.00  0.00           H  
HETATM   35  H16 UNL     1      -2.662  -1.851   1.908  1.00  0.00           H  
HETATM   36  H17 UNL     1       5.699   1.786   1.240  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   31   32
CONECT   14   33
CONECT   15   16   16   34
CONECT   16   35
CONECT   17   18   18   19
CONECT   19   36
END

HMDB0248057
     RDKit          3D
Agaritine
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2736   -1.3003   -0.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.1080   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.6486   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    0.4725    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    0.9370    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.4088   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    0.8320    1.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    1.2707    1.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.5633    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -0.6103    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -1.2884   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492   -0.8299   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204   -1.5586   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6205   -1.0632   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    0.3426    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    1.0189    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    0.8392   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    2.0564   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    0.1861    0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -1.4125    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -1.6894   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    0.2076   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    1.7452   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.1119   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.6151    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    1.0685    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    0.4313    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    2.1524    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.9640    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -2.2055   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -1.3720   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -2.6358   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8875   -1.5146    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307    0.7141    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    1.9356    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491    0.0091    1.2017 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  1  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
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 19 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-4-{[4-(hydroxymethyl)phenyl]-C-hydroxycarbonohydrazonoyl}butanoate	Generator

Chemical Formula

C₁₂H₁₇N₃O₄

Average Molecular Weight

267.2811

Monoisotopic Molecular Weight

267.121906047

IUPAC Name

2-amino-4-{N'-[4-(hydroxymethyl)phenyl]hydrazinecarbonyl}butanoic acid

Traditional Name

agaritine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)

InChI Key

SRSPQXBFDCGXIZ-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
Benzyl alcohol
Phenylhydrazine
Monocyclic benzene moiety
Benzenoid
Carboxylic acid hydrazide
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Primary alcohol
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic alcohol
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
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: HMDB0033758)
Cytoplasm (HMDB: HMDB0033758)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033758)

Source

Exogenous

Food

Food (HMDB: HMDB0033758)

Plant (HMDB: HMDB0033758)

Not Available

Nutrient (HMDB: HMDB0033758)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	205 - 209 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.3 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.01	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	124.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	69.61 m³·mol⁻¹	ChemAxon
Polarizability	27.35 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]+	162.052	31661259
DarkChem	[M-H]-	161.857	31661259
DeepCCS	[M+H]+	162.634	30932474
DeepCCS	[M-H]-	160.276	30932474
DeepCCS	[M-2H]-	193.163	30932474
DeepCCS	[M+Na]+	168.728	30932474
AllCCS	[M+H]+	160.1	32859911
AllCCS	[M+H-H2O]+	156.9	32859911
AllCCS	[M+NH4]+	163.1	32859911
AllCCS	[M+Na]+	164.0	32859911
AllCCS	[M-H]-	162.3	32859911
AllCCS	[M+Na-2H]-	162.6	32859911
AllCCS	[M+HCOO]-	163.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Agaritine	NC(CCC(=O)NNC1=CC=C(CO)C=C1)C(O)=O	3657.0	Standard polar	33892256
L-Agaritine	NC(CCC(=O)NNC1=CC=C(CO)C=C1)C(O)=O	2575.9	Standard non polar	33892256
L-Agaritine	NC(CCC(=O)NNC1=CC=C(CO)C=C1)C(O)=O	2972.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Agaritine,1TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(NNC(=O)CCC(N)C(=O)O)C=C1	2907.7	Semi standard non polar	33892256
L-Agaritine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)NNC1=CC=C(CO)C=C1	2837.2	Semi standard non polar	33892256
L-Agaritine,1TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NNC1=CC=C(CO)C=C1)C(=O)O	2938.1	Semi standard non polar	33892256
L-Agaritine,1TMS,isomer #4	C[Si](C)(C)N(NC1=CC=C(CO)C=C1)C(=O)CCC(N)C(=O)O	2825.0	Semi standard non polar	33892256
L-Agaritine,1TMS,isomer #5	C[Si](C)(C)N(NC(=O)CCC(N)C(=O)O)C1=CC=C(CO)C=C1	2841.6	Semi standard non polar	33892256
L-Agaritine,2TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(NNC(=O)CCC(N)C(=O)O[Si](C)(C)C)C=C1	2868.4	Semi standard non polar	33892256
L-Agaritine,2TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO)C=C1)[Si](C)(C)C)C(=O)O	2908.6	Semi standard non polar	33892256
L-Agaritine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)CCC(N)C(=O)O)N(C1=CC=C(CO)C=C1)[Si](C)(C)C	2733.2	Semi standard non polar	33892256
L-Agaritine,2TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)NNC1=CC=C(CO[Si](C)(C)C)C=C1)C(=O)O	2958.8	Semi standard non polar	33892256
L-Agaritine,2TMS,isomer #3	C[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(N)C(=O)O)[Si](C)(C)C)C=C1	2829.0	Semi standard non polar	33892256
L-Agaritine,2TMS,isomer #4	C[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)C=C1	2796.4	Semi standard non polar	33892256
L-Agaritine,2TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)NNC1=CC=C(CO)C=C1)C(=O)O[Si](C)(C)C	2923.9	Semi standard non polar	33892256
L-Agaritine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(NC1=CC=C(CO)C=C1)[Si](C)(C)C	2741.0	Semi standard non polar	33892256
L-Agaritine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CCC(=O)NN(C1=CC=C(CO)C=C1)[Si](C)(C)C	2757.7	Semi standard non polar	33892256
L-Agaritine,2TMS,isomer #8	C[Si](C)(C)N(C(CCC(=O)NNC1=CC=C(CO)C=C1)C(=O)O)[Si](C)(C)C	3096.9	Semi standard non polar	33892256
L-Agaritine,2TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO)C=C1)[Si](C)(C)C)C(=O)O	2880.1	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NNC1=CC=C(CO[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2859.6	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NNC1=CC=C(CO[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2556.8	Standard non polar	33892256
L-Agaritine,3TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2802.0	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2605.0	Standard non polar	33892256
L-Agaritine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(N(C1=CC=C(CO)C=C1)[Si](C)(C)C)[Si](C)(C)C	2604.9	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(N(C1=CC=C(CO)C=C1)[Si](C)(C)C)[Si](C)(C)C	2573.6	Standard non polar	33892256
L-Agaritine,3TMS,isomer #12	C[Si](C)(C)N(NC1=CC=C(CO)C=C1)C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2993.3	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #12	C[Si](C)(C)N(NC1=CC=C(CO)C=C1)C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2761.8	Standard non polar	33892256
L-Agaritine,3TMS,isomer #13	C[Si](C)(C)N(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(CO)C=C1	2988.5	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #13	C[Si](C)(C)N(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(CO)C=C1	2717.8	Standard non polar	33892256
L-Agaritine,3TMS,isomer #14	C[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2743.8	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #14	C[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2622.9	Standard non polar	33892256
L-Agaritine,3TMS,isomer #2	C[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2706.3	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #2	C[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2562.8	Standard non polar	33892256
L-Agaritine,3TMS,isomer #3	C[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2704.7	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #3	C[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2548.4	Standard non polar	33892256
L-Agaritine,3TMS,isomer #4	C[Si](C)(C)OCC1=CC=C(NNC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3067.5	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #4	C[Si](C)(C)OCC1=CC=C(NNC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2673.5	Standard non polar	33892256
L-Agaritine,3TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O	2830.9	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O	2555.9	Standard non polar	33892256
L-Agaritine,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O	2858.8	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O	2592.2	Standard non polar	33892256
L-Agaritine,3TMS,isomer #7	C[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	2665.2	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #7	C[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	2564.7	Standard non polar	33892256
L-Agaritine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)NNC1=CC=C(CO)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2998.9	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)NNC1=CC=C(CO)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2717.2	Standard non polar	33892256
L-Agaritine,3TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2779.9	Semi standard non polar	33892256
L-Agaritine,3TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2614.2	Standard non polar	33892256
L-Agaritine,4TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(NNC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2980.2	Semi standard non polar	33892256
L-Agaritine,4TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(NNC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2661.8	Standard non polar	33892256
L-Agaritine,4TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2645.4	Semi standard non polar	33892256
L-Agaritine,4TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2624.0	Standard non polar	33892256
L-Agaritine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N(C1=CC=C(CO)C=C1)[Si](C)(C)C	2899.6	Semi standard non polar	33892256
L-Agaritine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N(C1=CC=C(CO)C=C1)[Si](C)(C)C	2745.4	Standard non polar	33892256
L-Agaritine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2745.8	Semi standard non polar	33892256
L-Agaritine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2540.1	Standard non polar	33892256
L-Agaritine,4TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2731.9	Semi standard non polar	33892256
L-Agaritine,4TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2570.7	Standard non polar	33892256
L-Agaritine,4TMS,isomer #4	C[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2577.5	Semi standard non polar	33892256
L-Agaritine,4TMS,isomer #4	C[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2548.9	Standard non polar	33892256
L-Agaritine,4TMS,isomer #5	C[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2960.0	Semi standard non polar	33892256
L-Agaritine,4TMS,isomer #5	C[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2696.3	Standard non polar	33892256
L-Agaritine,4TMS,isomer #6	C[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2960.7	Semi standard non polar	33892256
L-Agaritine,4TMS,isomer #6	C[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2666.8	Standard non polar	33892256
L-Agaritine,4TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2688.1	Semi standard non polar	33892256
L-Agaritine,4TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2596.5	Standard non polar	33892256
L-Agaritine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)N(NC1=CC=C(CO)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2905.1	Semi standard non polar	33892256
L-Agaritine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)N(NC1=CC=C(CO)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2720.0	Standard non polar	33892256
L-Agaritine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)NN(C1=CC=C(CO)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2921.8	Semi standard non polar	33892256
L-Agaritine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)NN(C1=CC=C(CO)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2718.9	Standard non polar	33892256
L-Agaritine,5TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2899.6	Semi standard non polar	33892256
L-Agaritine,5TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2668.6	Standard non polar	33892256
L-Agaritine,5TMS,isomer #2	C[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2917.3	Semi standard non polar	33892256
L-Agaritine,5TMS,isomer #2	C[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2649.0	Standard non polar	33892256
L-Agaritine,5TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2633.3	Semi standard non polar	33892256
L-Agaritine,5TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2591.5	Standard non polar	33892256
L-Agaritine,5TMS,isomer #4	C[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2861.2	Semi standard non polar	33892256
L-Agaritine,5TMS,isomer #4	C[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2709.7	Standard non polar	33892256
L-Agaritine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N(N(C1=CC=C(CO)C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2865.5	Semi standard non polar	33892256
L-Agaritine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N(N(C1=CC=C(CO)C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2735.4	Standard non polar	33892256
L-Agaritine,6TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2877.5	Semi standard non polar	33892256
L-Agaritine,6TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2698.6	Standard non polar	33892256
L-Agaritine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(NNC(=O)CCC(N)C(=O)O)C=C1	3149.1	Semi standard non polar	33892256
L-Agaritine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NNC1=CC=C(CO)C=C1	3123.8	Semi standard non polar	33892256
L-Agaritine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NNC1=CC=C(CO)C=C1)C(=O)O	3200.2	Semi standard non polar	33892256
L-Agaritine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(NC1=CC=C(CO)C=C1)C(=O)CCC(N)C(=O)O	3067.7	Semi standard non polar	33892256
L-Agaritine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(NC(=O)CCC(N)C(=O)O)C1=CC=C(CO)C=C1	3078.2	Semi standard non polar	33892256
L-Agaritine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(NNC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3406.7	Semi standard non polar	33892256
L-Agaritine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3383.1	Semi standard non polar	33892256
L-Agaritine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)C(=O)O)N(C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C	3214.4	Semi standard non polar	33892256
L-Agaritine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)NNC1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3480.2	Semi standard non polar	33892256
L-Agaritine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3332.7	Semi standard non polar	33892256
L-Agaritine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3307.4	Semi standard non polar	33892256
L-Agaritine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=O)NNC1=CC=C(CO)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3427.8	Semi standard non polar	33892256
L-Agaritine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(NC1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C	3253.5	Semi standard non polar	33892256
L-Agaritine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NN(C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C	3270.0	Semi standard non polar	33892256
L-Agaritine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NNC1=CC=C(CO)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3545.7	Semi standard non polar	33892256
L-Agaritine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3363.6	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NNC1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3589.7	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NNC1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3199.6	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3478.9	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3200.3	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(N(C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3342.6	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(N(C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3144.9	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(NC1=CC=C(CO)C=C1)C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3658.1	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(NC1=CC=C(CO)C=C1)C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3277.6	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #13	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(CO)C=C1	3669.3	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #13	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(CO)C=C1	3249.7	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3464.4	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3175.9	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3432.6	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3163.4	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3433.8	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3148.8	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=C(NNC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3764.6	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=C(NNC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3253.1	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3557.7	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3143.0	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3574.4	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3176.7	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3408.4	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3140.3	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NNC1=CC=C(CO)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3707.8	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NNC1=CC=C(CO)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.0	Standard non polar	33892256
L-Agaritine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3455.3	Semi standard non polar	33892256
L-Agaritine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3191.6	Standard non polar	33892256
L-Agaritine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(NNC(=O)CCC(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)C=C1	3901.1	Semi standard non polar	33892256
L-Agaritine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(NNC(=O)CCC(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)C=C1	3432.3	Standard non polar	33892256
L-Agaritine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO)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	3555.3	Semi standard non polar	33892256
L-Agaritine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO)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	3320.5	Standard non polar	33892256
L-Agaritine,4TBDMS,isomer #11	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(CO)C=C1)[Si](C)(C)C(C)(C)C	3780.4	Semi standard non polar	33892256
L-Agaritine,4TBDMS,isomer #11	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(CO)C=C1)[Si](C)(C)C(C)(C)C	3402.8	Standard non polar	33892256
L-Agaritine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3641.2	Semi standard non polar	33892256
L-Agaritine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(NC1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3266.3	Standard non polar	33892256
L-Agaritine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3626.9	Semi standard non polar	33892256
L-Agaritine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN(C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3283.7	Standard non polar	33892256
L-Agaritine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3526.0	Semi standard non polar	33892256
L-Agaritine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3255.7	Standard non polar	33892256
L-Agaritine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3845.4	Semi standard non polar	33892256
L-Agaritine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3360.7	Standard non polar	33892256
L-Agaritine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3841.8	Semi standard non polar	33892256
L-Agaritine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3355.0	Standard non polar	33892256
L-Agaritine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3617.6	Semi standard non polar	33892256
L-Agaritine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3294.8	Standard non polar	33892256
L-Agaritine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(NC1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3785.2	Semi standard non polar	33892256
L-Agaritine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(NC1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3413.7	Standard non polar	33892256
L-Agaritine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NN(C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3798.2	Semi standard non polar	33892256
L-Agaritine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NN(C1=CC=C(CO)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3407.0	Standard non polar	33892256
L-Agaritine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(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)C)C=C1	3980.0	Semi standard non polar	33892256
L-Agaritine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(NC(=O)CCC(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)C)C=C1	3479.6	Standard non polar	33892256
L-Agaritine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(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)C)C=C1	3980.8	Semi standard non polar	33892256
L-Agaritine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=C(NN(C(=O)CCC(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)C)C=C1	3481.8	Standard non polar	33892256
L-Agaritine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO[Si](C)(C)C(C)(C)C)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	3712.7	Semi standard non polar	33892256
L-Agaritine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N(C1=CC=C(CO[Si](C)(C)C(C)(C)C)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	3399.2	Standard non polar	33892256
L-Agaritine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3963.0	Semi standard non polar	33892256
L-Agaritine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=C(N(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3484.3	Standard non polar	33892256
L-Agaritine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(N(C1=CC=C(CO)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	3932.4	Semi standard non polar	33892256
L-Agaritine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(N(C1=CC=C(CO)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	3532.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-7950000000-52b0398c711d3d4f182f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (2 TMS) - 70eV, Positive	splash10-00dl-9654000000-264c7b0c0ed6515defbd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaritine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - L-Agaritine 10V, Positive-QTOF	splash10-0f79-0790000000-34cb4bf65b22250a9113	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaritine 20V, Positive-QTOF	splash10-0uki-2590000000-2183b6e4ccd34aacbb63	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaritine 40V, Positive-QTOF	splash10-0a4r-7900000000-2ce4d110801a4a25c0dd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaritine 10V, Negative-QTOF	splash10-014i-0690000000-e0dadda922dd5fb9e365	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaritine 20V, Negative-QTOF	splash10-00ks-0940000000-26c37fd08916156aea23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaritine 40V, Negative-QTOF	splash10-0006-9600000000-c2e1dc11e73a2da8e58f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaritine 10V, Negative-QTOF	splash10-004i-0950000000-e8d1f185dd91aa8a619f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaritine 20V, Negative-QTOF	splash10-00b9-3900000000-344ee75c2019bf713871	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaritine 40V, Negative-QTOF	splash10-0fkc-5900000000-8dcc2dbefd2dddec6e40	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaritine 10V, Positive-QTOF	splash10-0udi-0390000000-189aaaa517ca929ed4d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaritine 20V, Positive-QTOF	splash10-0fk9-3890000000-2433f0d7c701ba7772f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaritine 40V, Positive-QTOF	splash10-0pi0-3900000000-4dec16ccfb1264bc2187	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB011894

KNApSAcK ID

Not Available

Chemspider ID

16720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Agaritine

METLIN ID

Not Available

PubChem Compound

17688

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for L-Agaritine (HMDB0033758)

MOL for HMDB0033758 (L-Agaritine)

3D MOL for HMDB0033758 (L-Agaritine)

3D SDF for HMDB0033758 (L-Agaritine)

3D-SDF for HMDB0033758 (L-Agaritine)

PDB for HMDB0033758 (L-Agaritine)

3D PDB for HMDB0033758 (L-Agaritine)

SMILES for HMDB0033758 (L-Agaritine)

INCHI for HMDB0033758 (L-Agaritine)

Structure for HMDB0033758 (L-Agaritine)

3D Structure for HMDB0033758 (L-Agaritine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra