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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:10:17 UTC

Update Date

2021-09-26 23:12:27 UTC

HMDB ID

HMDB0256638

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Hydroxytryptoline

Description

5-Hydroxytryptoline belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review a significant number of articles have been published on 5-Hydroxytryptoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-hydroxytryptoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Hydroxytryptoline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112119102D          

 14 16  0  0  0  0            999 V2000
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256638

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(NC3=C2CCNC3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O/c14-7-1-2-10-9(5-7)8-3-4-12-6-11(8)13-10/h1-2,5,12-14H,3-4,6H2

> <INCHI_KEY>
HASNCBJLQYTILW-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O

> <MOLECULAR_WEIGHT>
188.23

> <EXACT_MASS>
188.094963014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.67836222311201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.8383406204113937

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.508117872663373

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.685155792901483

> <JCHEM_PKA_STRONGEST_BASIC>
8.965677212120267

> <JCHEM_POLAR_SURFACE_AREA>
48.05

> <JCHEM_REFRACTIVITY>
55.56050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.393   0.450   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.727   3.059   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

COMPND    HMDB0256638
HETATM    1  O1  UNL     1       4.077   1.661   0.982  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.089   0.757   0.587  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.406  -0.540   0.234  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.436  -1.455  -0.162  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.106  -1.080  -0.213  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.024  -1.737  -0.550  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.078  -0.934  -0.437  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.602   0.282  -0.011  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.768   0.213   0.137  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.756   1.109   0.529  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.573   1.383   0.202  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.902   0.735   0.527  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.304   0.007  -0.682  1.00  0.00           N  
HETATM   14  C11 UNL     1      -2.513  -1.209  -0.697  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.564   2.262   0.317  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.446  -0.861   0.265  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.685  -2.474  -0.440  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.027  -2.745  -0.855  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.458   2.108   0.794  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.686   2.041  -0.674  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.230   1.964   1.093  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.741   0.027   1.338  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.608   1.552   0.756  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.989   0.559  -1.533  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.862  -1.863   0.139  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.653  -1.762  -1.647  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3    3   10
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6    9
CONECT    6    7   18
CONECT    7    8    8   14
CONECT    8    9   11
CONECT    9   10   10
CONECT   10   19
CONECT   11   12   20   21
CONECT   12   13   22   23
CONECT   13   14   24
CONECT   14   25   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-9H-1,2,3,4-tetrahydropyrido(3,4-b)indole	MeSH
6-Hydroxytetrahydronornarmane	MeSH
6-Hydroxytryptoline	MeSH
6-Hydroxytetrahydro-beta-carboline	MeSH
5-Hydroxytryptoline monohydrochloride	MeSH

Chemical Formula

C₁₁H₁₂N₂O

Average Molecular Weight

188.23

Monoisotopic Molecular Weight

188.094963014

IUPAC Name

1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol

Traditional Name

1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(NC3=C2CCNC3)C=C1

InChI Identifier

InChI=1S/C11H12N2O/c14-7-1-2-10-9(5-7)8-3-4-12-6-11(8)13-10/h1-2,5,12-14H,3-4,6H2

InChI Key

HASNCBJLQYTILW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
3-alkylindole
Hydroxyindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Pyrrole
Heteroaromatic compound
Azacycle
Secondary amine
Secondary aliphatic amine
Hydrocarbon derivative
Amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-carbolines (CHEBI:69060 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.01	ALOGPS
logP	0.84	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	8.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	48.05 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	55.56 m³·mol⁻¹	ChemAxon
Polarizability	20.68 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	140.747	30932474
DeepCCS	[M-H]-	138.352	30932474
DeepCCS	[M-2H]-	173.697	30932474
DeepCCS	[M+Na]+	148.192	30932474
AllCCS	[M+H]+	143.4	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	147.2	32859911
AllCCS	[M+Na]+	148.4	32859911
AllCCS	[M-H]-	143.2	32859911
AllCCS	[M+Na-2H]-	143.2	32859911
AllCCS	[M+HCOO]-	143.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxytryptoline	OC1=CC2=C(NC3=C2CCNC3)C=C1	3255.2	Standard polar	33892256
5-Hydroxytryptoline	OC1=CC2=C(NC3=C2CCNC3)C=C1	2166.2	Standard non polar	33892256
5-Hydroxytryptoline	OC1=CC2=C(NC3=C2CCNC3)C=C1	2296.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxytryptoline,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C1=C(CNCC1)N2[Si](C)(C)C	2242.3	Semi standard non polar	33892256
5-Hydroxytryptoline,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C1=C(CNCC1)N2[Si](C)(C)C	2067.3	Standard non polar	33892256
5-Hydroxytryptoline,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C1=C(CNCC1)N2[Si](C)(C)C	2443.9	Standard polar	33892256
5-Hydroxytryptoline,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2[NH]C3=C(CCN([Si](C)(C)C)C3)C2=C1	2325.4	Semi standard non polar	33892256
5-Hydroxytryptoline,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2[NH]C3=C(CCN([Si](C)(C)C)C3)C2=C1	2265.0	Standard non polar	33892256
5-Hydroxytryptoline,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2[NH]C3=C(CCN([Si](C)(C)C)C3)C2=C1	2588.1	Standard polar	33892256
5-Hydroxytryptoline,2TMS,isomer #3	C[Si](C)(C)N1CCC2=C(C1)N([Si](C)(C)C)C1=CC=C(O)C=C21	2310.0	Semi standard non polar	33892256
5-Hydroxytryptoline,2TMS,isomer #3	C[Si](C)(C)N1CCC2=C(C1)N([Si](C)(C)C)C1=CC=C(O)C=C21	2356.6	Standard non polar	33892256
5-Hydroxytryptoline,2TMS,isomer #3	C[Si](C)(C)N1CCC2=C(C1)N([Si](C)(C)C)C1=CC=C(O)C=C21	2505.9	Standard polar	33892256
5-Hydroxytryptoline,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C1=C(CN([Si](C)(C)C)CC1)N2[Si](C)(C)C	2302.4	Semi standard non polar	33892256
5-Hydroxytryptoline,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C1=C(CN([Si](C)(C)C)CC1)N2[Si](C)(C)C	2307.5	Standard non polar	33892256
5-Hydroxytryptoline,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C1=C(CN([Si](C)(C)C)CC1)N2[Si](C)(C)C	2392.6	Standard polar	33892256
5-Hydroxytryptoline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C1=C(CNCC1)N2[Si](C)(C)C(C)(C)C	2684.2	Semi standard non polar	33892256
5-Hydroxytryptoline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C1=C(CNCC1)N2[Si](C)(C)C(C)(C)C	2540.3	Standard non polar	33892256
5-Hydroxytryptoline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C1=C(CNCC1)N2[Si](C)(C)C(C)(C)C	2636.7	Standard polar	33892256
5-Hydroxytryptoline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C3=C(CCN([Si](C)(C)C(C)(C)C)C3)C2=C1	2792.9	Semi standard non polar	33892256
5-Hydroxytryptoline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C3=C(CCN([Si](C)(C)C(C)(C)C)C3)C2=C1	2745.1	Standard non polar	33892256
5-Hydroxytryptoline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C3=C(CCN([Si](C)(C)C(C)(C)C)C3)C2=C1	2834.2	Standard polar	33892256
5-Hydroxytryptoline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCC2=C(C1)N([Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C21	2722.5	Semi standard non polar	33892256
5-Hydroxytryptoline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCC2=C(C1)N([Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C21	2817.3	Standard non polar	33892256
5-Hydroxytryptoline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCC2=C(C1)N([Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C21	2724.3	Standard polar	33892256
5-Hydroxytryptoline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C1=C(CN([Si](C)(C)C(C)(C)C)CC1)N2[Si](C)(C)C(C)(C)C	2936.0	Semi standard non polar	33892256
5-Hydroxytryptoline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C1=C(CN([Si](C)(C)C(C)(C)C)CC1)N2[Si](C)(C)C(C)(C)C	2950.5	Standard non polar	33892256
5-Hydroxytryptoline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C1=C(CN([Si](C)(C)C(C)(C)C)CC1)N2[Si](C)(C)C(C)(C)C	2732.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxytryptoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-0900000000-2287afba63afc6d5223d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxytryptoline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxytryptoline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxytryptoline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxytryptoline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxytryptoline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxytryptoline GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxytryptoline GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

140626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159959

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5-Hydroxytryptoline (HMDB0256638)

MOL for HMDB0256638 (5-Hydroxytryptoline)

3D MOL for HMDB0256638 (5-Hydroxytryptoline)

3D SDF for HMDB0256638 (5-Hydroxytryptoline)

3D-SDF for HMDB0256638 (5-Hydroxytryptoline)

PDB for HMDB0256638 (5-Hydroxytryptoline)

3D PDB for HMDB0256638 (5-Hydroxytryptoline)

SMILES for HMDB0256638 (5-Hydroxytryptoline)

INCHI for HMDB0256638 (5-Hydroxytryptoline)

Structure for HMDB0256638 (5-Hydroxytryptoline)

3D Structure for HMDB0256638 (5-Hydroxytryptoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra