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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:13:10 UTC

Update Date

2023-02-21 17:23:21 UTC

HMDB ID

HMDB0033487

Secondary Accession Numbers

HMDB33487

Metabolite Identification

Common Name

1-Hydroxy-3-methyl-9H-carbazole

Description

1-Hydroxy-3-methyl-9H-carbazole belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 1-Hydroxy-3-methyl-9H-carbazole has been detected, but not quantified in, herbs and spices. This could make 1-hydroxy-3-methyl-9H-carbazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Hydroxy-3-methyl-9H-carbazole.

Structure

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


  Mrv0541 05061307082D          

 15 17  0  0  0  0            999 V2000
   -0.3896    1.6387    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   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
    0.9694    1.1971    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
    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
    2.6014   -0.2006    0.0000 C   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
    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
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033487

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(NC3=CC=CC=C23)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO/c1-8-6-10-9-4-2-3-5-11(9)14-13(10)12(15)7-8/h2-7,14-15H,1H3

> <INCHI_KEY>
IKITXHOOBOBUFJ-UHFFFAOYSA-N

> <FORMULA>
C13H11NO

> <MOLECULAR_WEIGHT>
197.2325

> <EXACT_MASS>
197.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.026825951891272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-9H-carbazol-1-ol

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.300741757

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.85186377971625

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.527850007521396

> <JCHEM_PKA_STRONGEST_BASIC>
-5.7723992969515345

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
60.494299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-9H-carbazol-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.727   3.059   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  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       0.382  -2.159   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3   11                                                       
CONECT    6    8   10                                                       
CONECT    7    8   12                                                       
CONECT    8    1    6    7                                                  
CONECT    9    4   10   11                                                  
CONECT   10    6    9   13                                                  
CONECT   11    5    9   14                                                  
CONECT   12    7   13   15                                                  
CONECT   13   10   12   14                                                  
CONECT   14   11   13                                                       
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0033487
HETATM    1  C1  UNL     1      -3.647  -1.443  -0.165  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.469  -0.521  -0.125  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.603   0.852  -0.177  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.531   1.718  -0.142  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.681   3.097  -0.196  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.237   1.192  -0.049  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.990   1.755   0.006  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.922   0.784   0.092  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.303   0.816   0.173  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.045  -0.333   0.254  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.395  -1.570   0.255  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.011  -1.580   0.174  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.278  -0.423   0.093  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.080  -0.180   0.005  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.176  -1.008  -0.033  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.596  -2.225   0.598  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.684  -1.891  -1.198  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.563  -0.828  -0.032  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.613   1.261  -0.250  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.627   3.451  -0.263  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.188   2.768  -0.015  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.824   1.775   0.173  1.00  0.00           H  
HETATM   23  H8  UNL     1       5.121  -0.363   0.318  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.957  -2.494   0.319  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.469  -2.522   0.172  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.995  -2.089   0.013  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    6    6
CONECT    5   20
CONECT    6    7   14
CONECT    7    8   21
CONECT    8    9    9   13
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14
CONECT   14   15   15
CONECT   15   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4-Bis(5-phenyl-2-oxazolyl)benzene	HMDB
1,4-Bis(5-phenyloxazol-2-yl)benzene	HMDB
1,4-Bis-(5-phenyloxazol-2-yl)benzene	HMDB
1,4-BIS-2-(5-phnyloxazolyl)benzene	HMDB
1,4-Bis[2-(5-phenyloxazolyl)]benzene	HMDB
2,2'-(1,4-Phenylene)bis(5-phenyl-oxazole	HMDB
2,2'-(1,4-Phenylene)bis[5-phenyl-oxazole	HMDB
2,2'-Benzene-1,4-diylbis(5-phenyl-1,3-oxazole)	HMDB
2,2'-P-Phenylene-bis(5-phenyloxazole)	HMDB
2,2'-P-Phenylenebis(5-phenyloxazole)	HMDB
2,2'-P-Phenylenebis[5-phenyl-oxazole	HMDB
5-Phenyl-2-(4-(5-phenyl-1,3-oxazol-2-yl)phenyl)-1,3-oxazole	HMDB
Oxazole, 2,2'-P-phenylenebis(5-phenyl- (8ci)	HMDB
P-Bis(5-phenyloxazol-2-yl)benzene	HMDB
POPOP	HMDB
1-Hydroxy-3-methyl-9H-carbazole	MeSH

Chemical Formula

C₁₃H₁₁NO

Average Molecular Weight

197.2325

Monoisotopic Molecular Weight

197.084063979

IUPAC Name

3-methyl-9H-carbazol-1-ol

Traditional Name

3-methyl-9H-carbazol-1-ol

CAS Registry Number

14960-81-7

SMILES

CC1=CC2=C(NC3=CC=CC=C23)C(O)=C1

InChI Identifier

InChI=1S/C13H11NO/c1-8-6-10-9-4-2-3-5-11(9)14-13(10)12(15)7-8/h2-7,14-15H,1H3

InChI Key

IKITXHOOBOBUFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Hydroxyindole
Indole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyrrole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033487)
Cell membrane (HMDB: HMDB0033487)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033487)

Source

Exogenous

Food

Food (HMDB: HMDB0033487)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033487)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033487)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	157 - 158 °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	0.071 g/L	ALOGPS
logP	2.94	ALOGPS
logP	3.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	36.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	60.49 m³·mol⁻¹	ChemAxon
Polarizability	22.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.856	31661259
DarkChem	[M-H]-	145.128	31661259
DeepCCS	[M-2H]-	178.235	30932474
DeepCCS	[M+Na]+	153.321	30932474
AllCCS	[M+H]+	141.2	32859911
AllCCS	[M+H-H2O]+	136.7	32859911
AllCCS	[M+NH4]+	145.3	32859911
AllCCS	[M+Na]+	146.5	32859911
AllCCS	[M-H]-	144.4	32859911
AllCCS	[M+Na-2H]-	143.9	32859911
AllCCS	[M+HCOO]-	143.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-3-methyl-9H-carbazole	CC1=CC2=C(NC3=CC=CC=C23)C(O)=C1	3151.4	Standard polar	33892256
1-Hydroxy-3-methyl-9H-carbazole	CC1=CC2=C(NC3=CC=CC=C23)C(O)=C1	2039.1	Standard non polar	33892256
1-Hydroxy-3-methyl-9H-carbazole	CC1=CC2=C(NC3=CC=CC=C23)C(O)=C1	2162.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-3-methyl-9H-carbazole,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2[NH]C3=CC=CC=C3C2=C1	2339.7	Semi standard non polar	33892256
1-Hydroxy-3-methyl-9H-carbazole,1TMS,isomer #2	CC1=CC(O)=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C	2332.2	Semi standard non polar	33892256
1-Hydroxy-3-methyl-9H-carbazole,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C	2423.9	Semi standard non polar	33892256
1-Hydroxy-3-methyl-9H-carbazole,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C	2126.7	Standard non polar	33892256
1-Hydroxy-3-methyl-9H-carbazole,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2[NH]C3=CC=CC=C3C2=C1	2534.0	Semi standard non polar	33892256
1-Hydroxy-3-methyl-9H-carbazole,1TBDMS,isomer #2	CC1=CC(O)=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2561.1	Semi standard non polar	33892256
1-Hydroxy-3-methyl-9H-carbazole,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2695.0	Semi standard non polar	33892256
1-Hydroxy-3-methyl-9H-carbazole,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2557.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-0900000000-97c382c7ee93a9dd7a81	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole GC-MS (1 TMS) - 70eV, Positive	splash10-0v4i-6690000000-1e7da2be53e551e20ed7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole 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 - 1-Hydroxy-3-methyl-9H-carbazole 10V, Positive-QTOF	splash10-0002-0900000000-bd946cdab0fa756975f4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole 20V, Positive-QTOF	splash10-0002-0900000000-eceb32cedf7e365d90bb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole 40V, Positive-QTOF	splash10-001i-1900000000-361362c27d9160f9c86c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole 10V, Negative-QTOF	splash10-0002-0900000000-766e6e430e064e4dad69	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole 20V, Negative-QTOF	splash10-0002-0900000000-b89b313da1923bc3c0ae	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole 40V, Negative-QTOF	splash10-0a5a-0900000000-3d4ab5ca9fade02ba899	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole 10V, Negative-QTOF	splash10-0002-0900000000-22e51f36c9b0590eabb9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole 20V, Negative-QTOF	splash10-0002-0900000000-22e51f36c9b0590eabb9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole 40V, Negative-QTOF	splash10-0uea-0900000000-b43c0da620eb6fa6414f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole 10V, Positive-QTOF	splash10-0002-0900000000-491ca48869fda5e065b2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole 20V, Positive-QTOF	splash10-0002-0900000000-491ca48869fda5e065b2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3-methyl-9H-carbazole 40V, Positive-QTOF	splash10-0002-0900000000-6633290af2476eb9f242	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB011534

KNApSAcK ID

Not Available

Chemspider ID

528102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

607542

PDB ID

Not Available

ChEBI ID

173545

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 1-Hydroxy-3-methyl-9H-carbazole (HMDB0033487)

MOL for HMDB0033487 (1-Hydroxy-3-methyl-9H-carbazole)

3D MOL for HMDB0033487 (1-Hydroxy-3-methyl-9H-carbazole)

3D SDF for HMDB0033487 (1-Hydroxy-3-methyl-9H-carbazole)

3D-SDF for HMDB0033487 (1-Hydroxy-3-methyl-9H-carbazole)

PDB for HMDB0033487 (1-Hydroxy-3-methyl-9H-carbazole)

3D PDB for HMDB0033487 (1-Hydroxy-3-methyl-9H-carbazole)

SMILES for HMDB0033487 (1-Hydroxy-3-methyl-9H-carbazole)

INCHI for HMDB0033487 (1-Hydroxy-3-methyl-9H-carbazole)

Structure for HMDB0033487 (1-Hydroxy-3-methyl-9H-carbazole)

3D Structure for HMDB0033487 (1-Hydroxy-3-methyl-9H-carbazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra