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Showing metabocard for 5-Hydroxyindole (HMDB0059805)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-04 20:35:15 UTC
Update Date2023-02-21 17:29:25 UTC
HMDB IDHMDB0059805
Secondary Accession Numbers
  • HMDB59805
Metabolite Identification
Common Name5-Hydroxyindole
Description5-Hydroxyindole, also known as indol-5-ol, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. 5-Hydroxyindole is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059805 (5-Hydroxyindole)


  Mrv1652304272018442D          

 10 11  0  0  0  0            999 V2000
   -1.0093   -1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -2.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0059805 (5-Hydroxyindole)

HMDB0059805
     RDKit          3D
5-Hydroxyindole
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.1688   -1.0212   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.4409   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    0.9079   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    1.4995   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.7330   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.0436   -0.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -0.0931    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -1.1328    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -0.6198    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -1.1982    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -1.0628    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    1.5113   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    2.5680   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    1.9785   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107   -0.2380    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -2.1779    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -2.2572    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  9  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0059805 (5-Hydroxyindole)


  Mrv1652304272018442D          

 10 11  0  0  0  0            999 V2000
   -1.0093   -1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -2.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059805

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H

> <INCHI_KEY>
LMIQERWZRIFWNZ-UHFFFAOYSA-N

> <FORMULA>
C8H7NO

> <MOLECULAR_WEIGHT>
133.1473

> <EXACT_MASS>
133.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.801860314432467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indol-5-ol

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.768442487333333

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.622731498087642

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.572356139390685

> <JCHEM_PKA_STRONGEST_BASIC>
-5.507064086661161

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
39.12539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyindol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059805 (5-Hydroxyindole)

HMDB0059805
     RDKit          3D
5-Hydroxyindole
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.1688   -1.0212   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.4409   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    0.9079   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    1.4995   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.7330   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.0436   -0.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -0.0931    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -1.1328    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -0.6198    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -1.1982    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -1.0628    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    1.5113   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    2.5680   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    1.9785   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107   -0.2380    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -2.1779    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -2.2572    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  9  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0059805 (5-Hydroxyindole)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -1.884  -3.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.204  -1.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.725  -2.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.419  -3.783   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.060  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.060   0.770   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.099  -5.289   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    8                                                       
CONECT    3    4    6                                                       
CONECT    4    3    9                                                       
CONECT    5    6    7                                                       
CONECT    6    3    5    8                                                  
CONECT    7    1    5   10                                                  
CONECT    8    2    6    9                                                  
CONECT    9    4    8                                                       
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0059805 (5-Hydroxyindole)

COMPND    HMDB0059805
HETATM    1  O1  UNL     1       3.169  -1.021  -0.176  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.901  -0.441  -0.159  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.714   0.908  -0.393  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.468   1.500  -0.381  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.662   0.733  -0.125  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.971   1.044  -0.053  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.638  -0.093   0.226  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.746  -1.133   0.332  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.482  -0.620   0.111  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.778  -1.198   0.094  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.699  -1.063   0.683  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.590   1.511  -0.593  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.334   2.568  -0.567  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.405   1.979  -0.185  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.711  -0.238   0.359  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.931  -2.178   0.546  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.894  -2.257   0.281  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    3   10
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    9
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10
CONECT   10   17
END
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SMILES for HMDB0059805 (5-Hydroxyindole)

OC1=CC2=C(NC=C2)C=C1
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INCHI for HMDB0059805 (5-Hydroxyindole)

InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Hydroxy-1H-indoleChEBI
indol-5-OlChEBI
Chemical FormulaC8H7NO
Average Molecular Weight133.1473
Monoisotopic Molecular Weight133.052763851
IUPAC Name1H-indol-5-ol
Traditional Name5-hydroxyindol
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(NC=C2)C=C1
InChI Identifier
InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H
InChI KeyLMIQERWZRIFWNZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassHydroxyindoles
Direct ParentHydroxyindoles
Alternative Parents
Substituents
  • Hydroxyindole
  • Indole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.2 g/LALOGPS
logP1.53ALOGPS
logP1.77ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.57ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area36.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.13 m³·mol⁻¹ChemAxon
Polarizability13.8 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.61531661259
DarkChem[M-H]-122.46531661259
DeepCCS[M+H]+126.36530932474
DeepCCS[M-H]-123.4630932474
DeepCCS[M-2H]-160.20430932474
DeepCCS[M+Na]+135.34430932474
AllCCS[M+H]+126.232859911
AllCCS[M+H-H2O]+121.332859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-122.932859911
AllCCS[M+Na-2H]-124.032859911
AllCCS[M+HCOO]-125.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-HydroxyindoleOC1=CC=C2NC=CC2=C12749.7Standard polar33892256
5-HydroxyindoleOC1=CC=C2NC=CC2=C11626.9Standard non polar33892256
5-HydroxyindoleOC1=CC=C2NC=CC2=C11618.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxyindole,1TMS,isomer #1C[Si](C)(C)OC1=CC=C2[NH]C=CC2=C11696.6Semi standard non polar33892256
5-Hydroxyindole,1TMS,isomer #2C[Si](C)(C)N1C=CC2=CC(O)=CC=C211752.8Semi standard non polar33892256
5-Hydroxyindole,2TMS,isomer #1C[Si](C)(C)OC1=CC=C2C(=C1)C=CN2[Si](C)(C)C1717.2Semi standard non polar33892256
5-Hydroxyindole,2TMS,isomer #1C[Si](C)(C)OC1=CC=C2C(=C1)C=CN2[Si](C)(C)C1786.6Standard non polar33892256
5-Hydroxyindole,2TMS,isomer #1C[Si](C)(C)OC1=CC=C2C(=C1)C=CN2[Si](C)(C)C1786.7Standard polar33892256
5-Hydroxyindole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=CC2=C11963.4Semi standard non polar33892256
5-Hydroxyindole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=CC2=CC(O)=CC=C211996.5Semi standard non polar33892256
5-Hydroxyindole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C=CN2[Si](C)(C)C(C)(C)C2232.5Semi standard non polar33892256
5-Hydroxyindole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C=CN2[Si](C)(C)C(C)(C)C2228.7Standard non polar33892256
5-Hydroxyindole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C=CN2[Si](C)(C)C(C)(C)C2037.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxyindole GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-1900000000-1094a4ccc9b307e495bf2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxyindole GC-MS (1 TMS) - 70eV, Positivesplash10-00ec-7910000000-ef710634e23a379a8f2c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxyindole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 2V, negative-QTOFsplash10-001i-0900000000-2f3b84dea9bb49cc7bdf2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 3V, negative-QTOFsplash10-001i-0900000000-1bbdf722dd29454e62662020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 4V, negative-QTOFsplash10-001i-0900000000-1dfcd7baa652b7da08f32020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 5V, negative-QTOFsplash10-001i-0900000000-ac2677177cb10a39545d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole n/a 9V, negative-QTOFsplash10-0udi-0900000000-0880150cd22e6efbd62c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 3V, positive-QTOFsplash10-001i-0900000000-8d6351452c3c5f5124da2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 4V, positive-QTOFsplash10-001i-0900000000-c66d525a482a0efcaf072020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 5V, positive-QTOFsplash10-053r-0900000000-d5597122e7b75e45f9672020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 6V, positive-QTOFsplash10-0a59-1900000000-e7c5179a41010f4751202020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 7V, positive-QTOFsplash10-0a4i-3900000000-268b399389b0d97d1ca72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 9V, positive-QTOFsplash10-0a6r-6900000000-c03770a893d34db01b342020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 11V, positive-QTOFsplash10-0a6r-9500000000-b35a6123b045031af9152020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole n/a 9V, positive-QTOFsplash10-0a4i-0900000000-a9669edb5fa4316b72fd2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole n/a 9V, positive-QTOFsplash10-004i-9000000000-348809269804996a82422020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole n/a 9V, positive-QTOFsplash10-000i-9000000000-41143d019e9e3192e3a92020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 2V, positive-QTOFsplash10-014i-1900000000-05c78a3007e427ea75252020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 2V, positive-QTOFsplash10-014i-1900000000-633c4441c4a78f465f6f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 2V, positive-QTOFsplash10-014i-2900000000-67bdac6a31805aeb1feb2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxyindole Orbitrap 3V, positive-QTOFsplash10-014r-6900000000-ee839dec1dad814f01512020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindole 10V, Positive-QTOFsplash10-001i-0900000000-26b6117bdecb9eeeb9742017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindole 20V, Positive-QTOFsplash10-001i-0900000000-6d10c5d675ddbc00cbb72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindole 40V, Positive-QTOFsplash10-0pb9-7900000000-6be33c39410d4c6bdefc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindole 10V, Negative-QTOFsplash10-001i-0900000000-29059f2d22bf687da0602017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindole 20V, Negative-QTOFsplash10-001i-0900000000-ed9904f0ec5efd6415cd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindole 40V, Negative-QTOFsplash10-001i-2900000000-f0a6080ff8696c41901c2017-10-06Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothHemodialysis patients with colon details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not AvailableHemodialysis patients without colon. details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-16174
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16054
PDB IDNot Available
ChEBI ID89649
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Aronov PA, Luo FJ, Plummer NS, Quan Z, Holmes S, Hostetter TH, Meyer TW: Colonic contribution to uremic solutes. J Am Soc Nephrol. 2011 Sep;22(9):1769-76. doi: 10.1681/ASN.2010121220. Epub 2011 Jul 22. [PubMed:21784895 ]
  2. Phua LC, Koh PK, Cheah PY, Ho HK, Chan EC: Global gas chromatography/time-of-flight mass spectrometry (GC/TOFMS)-based metabonomic profiling of lyophilized human feces. J Chromatogr B Analyt Technol Biomed Life Sci. 2013 Oct 15;937:103-13. doi: 10.1016/j.jchromb.2013.08.025. Epub 2013 Aug 26. [PubMed:24029555 ]
  3. Ashcroft GW, Eccleston D, Crawford TB: 5-hydroxyindole metabolism in rat brain. A study of intermediate metabolism using the technique of tryptophan loading. I. Methods. J Neurochem. 1965 Jun;12(6):483-92. [PubMed:5294372 ]
  4. Eccleston D, Ashcroft GW, Crawford TB: 5-hydroxyindole metabolism in rat brain. A study of intermediate metabolism using the technique of tryptophan loading. II. Applications and drug studies. J Neurochem. 1965 Jun;12(6):493-503. [PubMed:5294373 ]