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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 13:48:23 UTC

Update Date

2020-02-26 21:25:01 UTC

HMDB ID

HMDB0004185

Secondary Accession Numbers

HMDB04185

Metabolite Identification

Common Name

5-Hydroxyindoleacetylglycine

Description

5-Hydroxyindoleacetylglycine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 5-Hydroxyindoleacetylglycine exists in all living organisms, ranging from bacteria to humans. 5-Hydroxyindoleacetylglycine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 5-hydroxyindoleacetylglycine a potential biomarker for the consumption of these foods. 5-Hydroxyindoleacetylglycine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 5-Hydroxyindoleacetylglycine.

Structure

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

HMDB0004185
     RDKit          3D
5-Hydroxyindoleacetylglycine
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8676    1.3881    1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    1.1478    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239    2.1853   -0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -0.2317   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -0.4751   -0.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -0.4934   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -0.2934    1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -0.8296   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -1.1048   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -2.3881   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -2.3047    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.0340    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -0.4427    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    0.9086    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778    1.7141    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    3.0862    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    1.0957   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.2566   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    2.6004   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -0.8231    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.6268   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.7089   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    0.2008   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -1.4927   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -3.2708   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -3.1370    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694   -1.1057    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    1.4307    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    3.5609    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    1.7004   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  9  1  0
 18 12  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
M  END


  Mrv0541 02231219542D          

 18 19  0  0  0  0            999 V2000
   15.8813   -2.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7665   -5.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5230   -2.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3051   -5.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0104   -3.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6905   -6.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8177   -3.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9468   -4.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0740   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7541   -4.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810   -5.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099   -6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6905   -5.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099   -5.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1720   -6.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1955   -5.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810   -6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1955   -6.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004185

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNC(=O)CC1=CNC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)

> <INCHI_KEY>
LFUCRBSGQMAKCO-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O4

> <MOLECULAR_WEIGHT>
248.2347

> <EXACT_MASS>
248.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.148495508167144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(5-hydroxy-1H-indol-3-yl)acetamido]acetic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.3009075370000004

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.55283976733178

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.654659560988968

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8476248457107056

> <JCHEM_POLAR_SURFACE_AREA>
102.41999999999999

> <JCHEM_REFRACTIVITY>
63.23650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyindoleacetylglycine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004185
     RDKit          3D
5-Hydroxyindoleacetylglycine
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8676    1.3881    1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    1.1478    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239    2.1853   -0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -0.2317   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -0.4751   -0.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -0.4934   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -0.2934    1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -0.8296   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -1.1048   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -2.3881   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -2.3047    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.0340    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -0.4427    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    0.9086    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778    1.7141    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    3.0862    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    1.0957   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.2566   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    2.6004   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -0.8231    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.6268   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.7089   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    0.2008   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -1.4927   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -3.2708   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -3.1370    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694   -1.1057    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    1.4307    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    3.5609    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    1.7004   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  9  1  0
 18 12  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      29.645  -4.865   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      18.231  -9.908   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      27.110  -4.036   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      26.703  -9.574   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      26.153  -6.964   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      23.689 -12.688   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      27.660  -6.646   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.167  -8.745   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.138  -5.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.674  -8.428   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.565 -10.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.232 -12.218   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.689 -10.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.232 -10.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.588 -11.448   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.898  -9.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.565 -12.218   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.898 -12.988   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   11                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    7   10                                                       
CONECT    6   12   15                                                       
CONECT    7    5    9                                                       
CONECT    8   10   13                                                       
CONECT    9    1    3    7                                                  
CONECT   10    4    5    8                                                  
CONECT   11    2   16   17                                                  
CONECT   12    6   14   18                                                  
CONECT   13    8   14   15                                                  
CONECT   14   12   13   16                                                  
CONECT   15    6   13                                                       
CONECT   16   11   14                                                       
CONECT   17   11   18                                                       
CONECT   18   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0004185
HETATM    1  O1  UNL     1       4.868   1.388   1.485  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.719   1.148   0.182  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.924   2.185  -0.643  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.318  -0.232  -0.211  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.002  -0.475  -0.521  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.731  -0.493  -0.005  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.312  -0.293   1.141  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.637  -0.830  -1.000  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.685  -1.105  -0.480  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.204  -2.388  -0.268  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.451  -2.305   0.156  1.00  0.00           N  
HETATM   12  C7  UNL     1      -2.850  -1.034   0.248  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.043  -0.443   0.605  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.144   0.909   0.565  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.078   1.714   0.181  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.132   3.086   0.131  1.00  0.00           O  
HETATM   17  C11 UNL     1      -1.868   1.096  -0.172  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.733  -0.257  -0.145  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.153   2.600  -1.192  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.566  -0.823   0.781  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.100  -0.627  -0.929  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.939  -0.709  -1.677  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.576   0.201  -1.560  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.019  -1.493  -1.803  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.621  -3.271  -0.434  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.066  -3.137   0.406  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.869  -1.106   0.896  1.00  0.00           H  
HETATM   28  H10 UNL     1      -5.078   1.431   0.831  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.021   3.561   0.373  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.021   1.700  -0.469  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   20   21
CONECT    5    6   22
CONECT    6    7    7    8
CONECT    8    9   23   24
CONECT    9   10   10   18
CONECT   10   11   25
CONECT   11   12   26
CONECT   12   13   13   18
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   15   16   17
CONECT   16   29
CONECT   17   18   18   30
END

HMDB0004185
     RDKit          3D
5-Hydroxyindoleacetylglycine
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8676    1.3881    1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    1.1478    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239    2.1853   -0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -0.2317   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -0.4751   -0.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -0.4934   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -0.2934    1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -0.8296   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -1.1048   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -2.3881   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -2.3047    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.0340    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -0.4427    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    0.9086    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778    1.7141    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    3.0862    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    1.0957   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.2566   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    2.6004   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -0.8231    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.6268   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.7089   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    0.2008   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -1.4927   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -3.2708   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -3.1370    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694   -1.1057    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    1.4307    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    3.5609    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    1.7004   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  9  1  0
 18 12  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[2-(5-Hydroxy-1H-indol-3-yl)acetamido]acetic acid	ChEBI
5-Hydroxyindoleacetyl glycine	ChEBI
N-[(5-Hydroxyindol-3-yl)acetyl]-glycine	ChEBI
2-[2-(5-Hydroxy-1H-indol-3-yl)acetamido]acetate	Generator
5-Hydroxyindole acetylglycine	HMDB

Chemical Formula

C₁₂H₁₂N₂O₄

Average Molecular Weight

248.2347

Monoisotopic Molecular Weight

248.079706882

IUPAC Name

2-[2-(5-hydroxy-1H-indol-3-yl)acetamido]acetic acid

Traditional Name

5-hydroxyindoleacetylglycine

CAS Registry Number

Not Available

SMILES

OC(=O)CNC(=O)CC1=CNC2=C1C=C(O)C=C2

InChI Identifier

InChI=1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)

InChI Key

LFUCRBSGQMAKCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Hydroxyindole
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glycine derivative (CHEBI:27631 )

Ontology

Not Available

Endogenous (HMDB: HMDB0004185)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	0.242	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.77 g/L	ALOGPS
logP	0.83	ALOGPS
logP	0.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	63.24 m³·mol⁻¹	ChemAxon
Polarizability	24.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	157.306	31661259
DarkChem	[M-H]-	152.263	31661259
DeepCCS	[M+H]+	153.645	30932474
DeepCCS	[M-H]-	151.264	30932474
DeepCCS	[M-2H]-	184.384	30932474
DeepCCS	[M+Na]+	159.715	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	158.1	32859911
AllCCS	[M+Na]+	159.1	32859911
AllCCS	[M-H]-	156.4	32859911
AllCCS	[M+Na-2H]-	156.2	32859911
AllCCS	[M+HCOO]-	156.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyindoleacetylglycine	OC(=O)CNC(=O)CC1=CNC2=C1C=C(O)C=C2	4322.2	Standard polar	33892256
5-Hydroxyindoleacetylglycine	OC(=O)CNC(=O)CC1=CNC2=C1C=C(O)C=C2	2260.4	Standard non polar	33892256
5-Hydroxyindoleacetylglycine	OC(=O)CNC(=O)CC1=CNC2=C1C=C(O)C=C2	2920.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyindoleacetylglycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CC1=C[NH]C2=CC=C(O)C=C12	2700.0	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C2[NH]C=C(CC(=O)NCC(=O)O)C2=C1	2712.2	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,1TMS,isomer #3	C[Si](C)(C)N(CC(=O)O)C(=O)CC1=C[NH]C2=CC=C(O)C=C12	2685.4	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,1TMS,isomer #4	C[Si](C)(C)N1C=C(CC(=O)NCC(=O)O)C2=CC(O)=CC=C21	2747.5	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12	2747.7	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CC1=C[NH]C2=CC=C(O)C=C12)[Si](C)(C)C	2660.9	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12	2720.1	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)C(CC(=O)NCC(=O)O)=CN2[Si](C)(C)C	2768.5	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C2[NH]C=C(CC(=O)N(CC(=O)O)[Si](C)(C)C)C2=C1	2678.1	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,2TMS,isomer #6	C[Si](C)(C)N(CC(=O)O)C(=O)CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12	2705.9	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12)[Si](C)(C)C	2690.1	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12)[Si](C)(C)C	2736.8	Standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12)[Si](C)(C)C	2997.8	Standard polar	33892256
5-Hydroxyindoleacetylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	2746.1	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	2647.8	Standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	3001.6	Standard polar	33892256
5-Hydroxyindoleacetylglycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12)[Si](C)(C)C	2678.8	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12)[Si](C)(C)C	2790.3	Standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12)[Si](C)(C)C	3033.7	Standard polar	33892256
5-Hydroxyindoleacetylglycine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)C(CC(=O)N(CC(=O)O)[Si](C)(C)C)=CN2[Si](C)(C)C	2692.7	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)C(CC(=O)N(CC(=O)O)[Si](C)(C)C)=CN2[Si](C)(C)C	2734.7	Standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)C(CC(=O)N(CC(=O)O)[Si](C)(C)C)=CN2[Si](C)(C)C	3072.0	Standard polar	33892256
5-Hydroxyindoleacetylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12)[Si](C)(C)C	2709.5	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12)[Si](C)(C)C	2722.9	Standard non polar	33892256
5-Hydroxyindoleacetylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12)[Si](C)(C)C	2828.3	Standard polar	33892256
5-Hydroxyindoleacetylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC1=C[NH]C2=CC=C(O)C=C12	2992.2	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=C(CC(=O)NCC(=O)O)C2=C1	3006.4	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC1=C[NH]C2=CC=C(O)C=C12	2955.2	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=C(CC(=O)NCC(=O)O)C2=CC(O)=CC=C21	2981.5	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC1=C[NH]C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	3311.6	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC1=C[NH]C2=CC=C(O)C=C12)[Si](C)(C)C(C)(C)C	3187.3	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C12	3226.8	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CC(=O)NCC(=O)O)=CN2[Si](C)(C)C(C)(C)C	3291.3	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=C(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C2=C1	3220.8	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C12	3179.4	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC1=C[NH]C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3430.5	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC1=C[NH]C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3364.1	Standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC1=C[NH]C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3230.7	Standard polar	33892256
5-Hydroxyindoleacetylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	3472.4	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	3269.8	Standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	3206.7	Standard polar	33892256
5-Hydroxyindoleacetylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C12)[Si](C)(C)C(C)(C)C	3364.4	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C12)[Si](C)(C)C(C)(C)C	3369.8	Standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C12)[Si](C)(C)C(C)(C)C	3222.8	Standard polar	33892256
5-Hydroxyindoleacetylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3429.3	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3314.8	Standard non polar	33892256
5-Hydroxyindoleacetylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3263.7	Standard polar	33892256
5-Hydroxyindoleacetylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3579.7	Semi standard non polar	33892256
5-Hydroxyindoleacetylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3473.6	Standard non polar	33892256
5-Hydroxyindoleacetylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3156.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyindoleacetylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-2910000000-8f9961b92d4cc975ff90	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyindoleacetylglycine GC-MS (2 TMS) - 70eV, Positive	splash10-00dm-9235000000-11c6442198c07ba85d06	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyindoleacetylglycine 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 - 5-Hydroxyindoleacetylglycine 10V, Positive-QTOF	splash10-0002-3390000000-267322535235e15256fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyindoleacetylglycine 20V, Positive-QTOF	splash10-0a6s-9530000000-ed7fc433b7621b5b4cb1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyindoleacetylglycine 40V, Positive-QTOF	splash10-0691-5900000000-22519d1552585ade8ea5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyindoleacetylglycine 10V, Negative-QTOF	splash10-0002-0090000000-c9c63b6d897b01770e8a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyindoleacetylglycine 20V, Negative-QTOF	splash10-006t-4490000000-7e245b831db0a93cc000	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyindoleacetylglycine 40V, Negative-QTOF	splash10-05gi-9600000000-4109844798ae0129bc7e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyindoleacetylglycine 10V, Positive-QTOF	splash10-006t-0970000000-43e031352772fd99f5eb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyindoleacetylglycine 20V, Positive-QTOF	splash10-0002-0900000000-7c41be203b1014f8e167	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyindoleacetylglycine 40V, Positive-QTOF	splash10-000t-0900000000-511a18631f279b1065db	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyindoleacetylglycine 10V, Negative-QTOF	splash10-001j-0940000000-9645d51451c00d03a732	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyindoleacetylglycine 20V, Negative-QTOF	splash10-001i-1900000000-9e255dc577ae372b9ee6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyindoleacetylglycine 40V, Negative-QTOF	splash10-0ac3-9400000000-d45217f4fe448259003b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB023328

KNApSAcK ID

Not Available

Chemspider ID

389669

KEGG Compound ID

C05832

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440806

PDB ID

Not Available

ChEBI ID

27631

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

Not Available

Showing metabocard for 5-Hydroxyindoleacetylglycine (HMDB0004185)

MOL for HMDB0004185 (5-Hydroxyindoleacetylglycine)

3D MOL for HMDB0004185 (5-Hydroxyindoleacetylglycine)

3D SDF for HMDB0004185 (5-Hydroxyindoleacetylglycine)

3D-SDF for HMDB0004185 (5-Hydroxyindoleacetylglycine)

PDB for HMDB0004185 (5-Hydroxyindoleacetylglycine)

3D PDB for HMDB0004185 (5-Hydroxyindoleacetylglycine)

SMILES for HMDB0004185 (5-Hydroxyindoleacetylglycine)

INCHI for HMDB0004185 (5-Hydroxyindoleacetylglycine)

Structure for HMDB0004185 (5-Hydroxyindoleacetylglycine)

3D Structure for HMDB0004185 (5-Hydroxyindoleacetylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra