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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:30:27 UTC

Update Date

2022-09-22 18:35:09 UTC

HMDB ID

HMDB0029445

Secondary Accession Numbers

HMDB29445

Metabolite Identification

Common Name

L-Agaridoxin

Description

L-Agaridoxin belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on L-Agaridoxin.

Structure

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

HMDB0029445
     RDKit          3D
L-Agaridoxin
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.6551   -0.9461   -0.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -0.0641   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.3564    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.0860    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    0.3406    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -0.8714    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    1.1298    0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    0.6760    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    1.5931   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    1.2261   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -0.0789   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -0.4803   -1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.9815   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -2.3207   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -0.6086   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -0.7504    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880   -0.1522    0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -2.0255   -0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.4300   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -1.7142   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    0.8334   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -0.5191    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173    1.0617    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    2.0184    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    1.4625    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    2.1768    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    2.6384    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    1.9843   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    0.2311   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -2.6220   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.3902   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -2.8596    0.1523 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
M  END


  Mrv0541 02241217432D          

 18 18  0  0  0  0            999 V2000
    1.0721   -0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029445

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(=O)NC1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,14-15H,2,4,12H2,(H,13,16)(H,17,18)

> <INCHI_KEY>
HJLNKWYSKFDHDG-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O5

> <MOLECULAR_WEIGHT>
254.2393

> <EXACT_MASS>
254.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.963378135751718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(3,4-dihydroxyphenyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-2.3673271254945236

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.530832989189687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5348931251407034

> <JCHEM_PKA_STRONGEST_BASIC>
8.909722884986966

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
63.526800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(3,4-dihydroxyphenyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029445
     RDKit          3D
L-Agaridoxin
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.6551   -0.9461   -0.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -0.0641   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.3564    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.0860    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    0.3406    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -0.8714    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    1.1298    0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    0.6760    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    1.5931   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    1.2261   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -0.0789   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -0.4803   -1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.9815   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -2.3207   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -0.6086   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -0.7504    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880   -0.1522    0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -2.0255   -0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.4300   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -1.7142   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    0.8334   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -0.5191    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173    1.0617    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    2.0184    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    1.4625    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    2.1768    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    2.6384    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    1.9843   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    0.2311   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -2.6220   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.3902   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -2.8596    0.1523 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  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  N   UNK     0       2.001  -0.769   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.001   0.769   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.387   1.539   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.615   1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.615   3.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.769   3.849   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.769   5.389   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -2.155   1.539   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.001   3.079   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.387   3.849   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.769  -5.389   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.769  -3.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.615  -3.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.615  -1.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.769  -0.769   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.001  -1.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.001  -3.079   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.387  -3.849   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    6    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0029445
HETATM    1  N1  UNL     1      -2.655  -0.946  -0.800  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.493  -0.064  -0.042  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.946   0.356   1.292  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.664   1.086   1.283  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.477   0.341   0.773  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.503  -0.871   0.521  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.701   1.130   0.596  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.950   0.676   0.130  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.996   1.593  -0.022  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.244   1.226  -0.469  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.527  -0.079  -0.793  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.776  -0.480  -1.247  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.501  -0.981  -0.644  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.755  -2.321  -0.965  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.236  -0.609  -0.190  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.817  -0.750   0.204  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.688  -0.152   0.847  1.00  0.00           O  
HETATM   18  O5  UNL     1      -5.030  -2.025  -0.289  1.00  0.00           O  
HETATM   19  H1  UNL     1      -2.191  -0.430  -1.603  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.234  -1.714  -1.207  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.690   0.833  -0.680  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.958  -0.519   1.986  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.717   1.062   1.736  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.734   2.018   0.658  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.380   1.463   2.311  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.638   2.177   0.840  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.801   2.638   0.228  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.012   1.984  -0.565  1.00  0.00           H  
HETATM   29  H11 UNL     1       6.503   0.231  -1.339  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.653  -2.622  -1.294  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.511  -1.390  -0.110  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.628  -2.860   0.152  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   16   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6    6    7
CONECT    7    8   26
CONECT    8    9    9   15
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   12   13
CONECT   12   29
CONECT   13   14   15   15
CONECT   14   30
CONECT   15   31
CONECT   16   17   17   18
CONECT   18   32
END

HMDB0029445
     RDKit          3D
L-Agaridoxin
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.6551   -0.9461   -0.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -0.0641   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.3564    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.0860    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    0.3406    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -0.8714    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    1.1298    0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    0.6760    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    1.5931   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    1.2261   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -0.0789   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -0.4803   -1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.9815   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -2.3207   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -0.6086   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -0.7504    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880   -0.1522    0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -2.0255   -0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.4300   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -1.7142   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    0.8334   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -0.5191    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173    1.0617    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    2.0184    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    1.4625    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    2.1768    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    2.6384    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    1.9843   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    0.2311   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -2.6220   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.3902   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -2.8596    0.1523 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-4-[(3,4-dihydroxyphenyl)-C-hydroxycarbonimidoyl]butanoate	HMDB

Chemical Formula

C₁₁H₁₄N₂O₅

Average Molecular Weight

254.2393

Monoisotopic Molecular Weight

254.090271568

IUPAC Name

2-amino-4-[(3,4-dihydroxyphenyl)carbamoyl]butanoic acid

Traditional Name

2-amino-4-[(3,4-dihydroxyphenyl)carbamoyl]butanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(=O)NC1=CC=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C11H14N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,14-15H,2,4,12H2,(H,13,16)(H,17,18)

InChI Key

HJLNKWYSKFDHDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Amino acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxide
Primary amine
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029445)
Cytoplasm (HMDB: HMDB0029445)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029445)

Source

Endogenous

Endogenous (HMDB: HMDB0029445)

Plant

Plant (HMDB: HMDB0029445)

Exogenous

Food

Food (HMDB: HMDB0029445)

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 221 °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	2.96 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.53 m³·mol⁻¹	ChemAxon
Polarizability	23.96 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]+	159.653	31661259
DarkChem	[M-H]-	157.469	31661259
DeepCCS	[M+H]+	156.742	30932474
DeepCCS	[M-H]-	154.384	30932474
DeepCCS	[M-2H]-	187.27	30932474
DeepCCS	[M+Na]+	162.835	30932474
AllCCS	[M+H]+	156.4	32859911
AllCCS	[M+H-H2O]+	153.0	32859911
AllCCS	[M+NH4]+	159.5	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	156.6	32859911
AllCCS	[M+Na-2H]-	156.8	32859911
AllCCS	[M+HCOO]-	157.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Agaridoxin	NC(CCC(=O)NC1=CC=C(O)C(O)=C1)C(O)=O	4018.7	Standard polar	33892256
L-Agaridoxin	NC(CCC(=O)NC1=CC=C(O)C(O)=C1)C(O)=O	2726.2	Standard non polar	33892256
L-Agaridoxin	NC(CCC(=O)NC1=CC=C(O)C(O)=C1)C(O)=O	2757.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Agaridoxin,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(NC(=O)CCC(N)C(=O)O)C=C1O	2780.7	Semi standard non polar	33892256
L-Agaridoxin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(NC(=O)CCC(N)C(=O)O)=CC=C1O	2782.2	Semi standard non polar	33892256
L-Agaridoxin,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC1=CC=C(O)C(O)=C1	2749.7	Semi standard non polar	33892256
L-Agaridoxin,1TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)NC1=CC=C(O)C(O)=C1)C(=O)O	2858.2	Semi standard non polar	33892256
L-Agaridoxin,1TMS,isomer #5	C[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C1=CC=C(O)C(O)=C1	2659.4	Semi standard non polar	33892256
L-Agaridoxin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC1=CC=C(O[Si](C)(C)C)C(O)=C1	2733.9	Semi standard non polar	33892256
L-Agaridoxin,2TMS,isomer #10	C[Si](C)(C)N(C(CCC(=O)NC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C	2979.7	Semi standard non polar	33892256
L-Agaridoxin,2TMS,isomer #11	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)O	2705.0	Semi standard non polar	33892256
L-Agaridoxin,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(NC(=O)CCC(N)C(=O)O)C=C1O[Si](C)(C)C	2769.9	Semi standard non polar	33892256
L-Agaridoxin,2TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O	2808.3	Semi standard non polar	33892256
L-Agaridoxin,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)C=C1O	2614.4	Semi standard non polar	33892256
L-Agaridoxin,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC1=CC=C(O)C(O[Si](C)(C)C)=C1	2732.7	Semi standard non polar	33892256
L-Agaridoxin,2TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O	2798.5	Semi standard non polar	33892256
L-Agaridoxin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)=CC=C1O	2601.5	Semi standard non polar	33892256
L-Agaridoxin,2TMS,isomer #8	C[Si](C)(C)NC(CCC(=O)NC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C	2793.9	Semi standard non polar	33892256
L-Agaridoxin,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC=C(O)C(O)=C1)[Si](C)(C)C	2558.4	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2745.1	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2897.4	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #11	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O	2612.2	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2891.5	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #13	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2582.2	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #14	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C(O)=C1	2814.5	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)NC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	2730.1	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	2517.1	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)NC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	2797.0	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)C=C1O[Si](C)(C)C	2573.6	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2896.4	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)O	2620.8	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #8	C[Si](C)(C)NC(CCC(=O)NC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2738.8	Semi standard non polar	33892256
L-Agaridoxin,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2517.2	Semi standard non polar	33892256
L-Agaridoxin,4TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2759.8	Semi standard non polar	33892256
L-Agaridoxin,4TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2573.3	Standard non polar	33892256
L-Agaridoxin,4TMS,isomer #10	C[Si](C)(C)OC1=CC(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2750.6	Semi standard non polar	33892256
L-Agaridoxin,4TMS,isomer #10	C[Si](C)(C)OC1=CC(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2695.8	Standard non polar	33892256
L-Agaridoxin,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O)C(O)=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2759.9	Semi standard non polar	33892256
L-Agaridoxin,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O)C(O)=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2651.0	Standard non polar	33892256
L-Agaridoxin,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2573.8	Semi standard non polar	33892256
L-Agaridoxin,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2484.4	Standard non polar	33892256
L-Agaridoxin,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2843.9	Semi standard non polar	33892256
L-Agaridoxin,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2695.1	Standard non polar	33892256
L-Agaridoxin,4TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2542.2	Semi standard non polar	33892256
L-Agaridoxin,4TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2557.2	Standard non polar	33892256
L-Agaridoxin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2926.9	Semi standard non polar	33892256
L-Agaridoxin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2662.7	Standard non polar	33892256
L-Agaridoxin,4TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O	2632.0	Semi standard non polar	33892256
L-Agaridoxin,4TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O	2540.2	Standard non polar	33892256
L-Agaridoxin,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1O	2759.2	Semi standard non polar	33892256
L-Agaridoxin,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1O	2697.7	Standard non polar	33892256
L-Agaridoxin,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2847.7	Semi standard non polar	33892256
L-Agaridoxin,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2707.8	Standard non polar	33892256
L-Agaridoxin,4TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2524.9	Semi standard non polar	33892256
L-Agaridoxin,4TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2560.9	Standard non polar	33892256
L-Agaridoxin,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2911.6	Semi standard non polar	33892256
L-Agaridoxin,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2662.9	Standard non polar	33892256
L-Agaridoxin,5TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2616.8	Semi standard non polar	33892256
L-Agaridoxin,5TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2521.7	Standard non polar	33892256
L-Agaridoxin,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2740.8	Semi standard non polar	33892256
L-Agaridoxin,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2669.6	Standard non polar	33892256
L-Agaridoxin,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2788.6	Semi standard non polar	33892256
L-Agaridoxin,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2654.1	Standard non polar	33892256
L-Agaridoxin,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2749.7	Semi standard non polar	33892256
L-Agaridoxin,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2674.1	Standard non polar	33892256
L-Agaridoxin,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2830.9	Semi standard non polar	33892256
L-Agaridoxin,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2635.3	Standard non polar	33892256
L-Agaridoxin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(NC(=O)CCC(N)C(=O)O)C=C1O	3038.8	Semi standard non polar	33892256
L-Agaridoxin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(NC(=O)CCC(N)C(=O)O)=CC=C1O	3047.7	Semi standard non polar	33892256
L-Agaridoxin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC1=CC=C(O)C(O)=C1	3037.5	Semi standard non polar	33892256
L-Agaridoxin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC=C(O)C(O)=C1)C(=O)O	3127.2	Semi standard non polar	33892256
L-Agaridoxin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C1=CC=C(O)C(O)=C1	2913.3	Semi standard non polar	33892256
L-Agaridoxin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3291.9	Semi standard non polar	33892256
L-Agaridoxin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3433.0	Semi standard non polar	33892256
L-Agaridoxin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3189.4	Semi standard non polar	33892256
L-Agaridoxin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(NC(=O)CCC(N)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	3308.4	Semi standard non polar	33892256
L-Agaridoxin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	3352.8	Semi standard non polar	33892256
L-Agaridoxin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1O	3110.2	Semi standard non polar	33892256
L-Agaridoxin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3301.4	Semi standard non polar	33892256
L-Agaridoxin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3367.5	Semi standard non polar	33892256
L-Agaridoxin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O	3099.6	Semi standard non polar	33892256
L-Agaridoxin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3335.3	Semi standard non polar	33892256
L-Agaridoxin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	3062.3	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3493.3	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3656.9	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3338.4	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3593.7	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3283.2	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #14	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)C1=CC=C(O)C(O)=C1	3474.1	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3488.5	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	3219.8	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3547.0	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3281.0	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	3649.0	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3350.8	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3501.3	Semi standard non polar	33892256
L-Agaridoxin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3215.5	Semi standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3658.1	Semi standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3312.5	Standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(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)=CC=C1O	3672.0	Semi standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(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)=CC=C1O	3398.5	Standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3616.8	Semi standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.4	Standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3421.7	Semi standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3231.4	Standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3789.7	Semi standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3431.8	Standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3431.4	Semi standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3301.9	Standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3834.5	Semi standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3365.1	Standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3506.0	Semi standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3259.8	Standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(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)C=C1O	3684.8	Semi standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(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)C=C1O	3388.2	Standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3804.6	Semi standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3434.5	Standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3414.6	Semi standard non polar	33892256
L-Agaridoxin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3308.5	Standard non polar	33892256
L-Agaridoxin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3996.2	Semi standard non polar	33892256
L-Agaridoxin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.7	Standard non polar	33892256
L-Agaridoxin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3608.0	Semi standard non polar	33892256
L-Agaridoxin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3375.2	Standard non polar	33892256
L-Agaridoxin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3826.5	Semi standard non polar	33892256
L-Agaridoxin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3519.2	Standard non polar	33892256
L-Agaridoxin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(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)C=C1O[Si](C)(C)C(C)(C)C	3875.6	Semi standard non polar	33892256
L-Agaridoxin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(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)C=C1O[Si](C)(C)C(C)(C)C	3465.7	Standard non polar	33892256
L-Agaridoxin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3818.7	Semi standard non polar	33892256
L-Agaridoxin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3535.6	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-Agaridoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i3-6940000000-399082f0a26d7c27b3d9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaridoxin GC-MS (3 TMS) - 70eV, Positive	splash10-05gs-6936200000-f4e6a00606e8b89c4890	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Agaridoxin 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 - L-Agaridoxin 10V, Positive-QTOF	splash10-0ab9-0890000000-0c74bb6d161260d8a5be	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaridoxin 20V, Positive-QTOF	splash10-00di-1920000000-e1b19af45a6d88e4d6f5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaridoxin 40V, Positive-QTOF	splash10-05fr-9600000000-1e8c7123ce492f9c46d7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaridoxin 10V, Negative-QTOF	splash10-0udi-0290000000-743f51c2124a903ec10c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaridoxin 20V, Negative-QTOF	splash10-0uki-1960000000-be4666eb490a1a00a8ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaridoxin 40V, Negative-QTOF	splash10-00dl-9700000000-a9c6c00ab9148011bb7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaridoxin 10V, Negative-QTOF	splash10-0udr-0390000000-b8bf426d3d2ccea772e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaridoxin 20V, Negative-QTOF	splash10-00di-3920000000-c81e25e0185cc41c54ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaridoxin 40V, Negative-QTOF	splash10-006x-9600000000-a4cbbce5082a649bcaca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaridoxin 10V, Positive-QTOF	splash10-0a4i-0590000000-600bc58dc7b223e5f267	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaridoxin 20V, Positive-QTOF	splash10-001i-9610000000-d4ad70be450999e26be1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Agaridoxin 40V, Positive-QTOF	splash10-0a59-6900000000-2c2b959407c2f1aa769b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB000555

KNApSAcK ID

Not Available

Chemspider ID

35032872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750870

PDB ID

Not Available

ChEBI ID

168667

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-Agaridoxin (HMDB0029445)

MOL for HMDB0029445 (L-Agaridoxin)

3D MOL for HMDB0029445 (L-Agaridoxin)

3D SDF for HMDB0029445 (L-Agaridoxin)

3D-SDF for HMDB0029445 (L-Agaridoxin)

PDB for HMDB0029445 (L-Agaridoxin)

3D PDB for HMDB0029445 (L-Agaridoxin)

SMILES for HMDB0029445 (L-Agaridoxin)

INCHI for HMDB0029445 (L-Agaridoxin)

Structure for HMDB0029445 (L-Agaridoxin)

3D Structure for HMDB0029445 (L-Agaridoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra