NP-MRD: Showing NP-Card for 6-hydroxymetatacarboline H (NP0011434)

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Record Information

Version

2.0

Created at

2021-01-05 21:07:39 UTC

Updated at

2021-07-15 17:08:55 UTC

NP-MRD ID

NP0011434

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxymetatacarboline H

Provided By

NPAtlas

Description

6-Hydroxymetatacarboline H belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 6-hydroxymetatacarboline H is found in Mycena metata. Based on a literature review very few articles have been published on 6-hydroxymetatacarboline H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116563D          

 68 72  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242116563D          

 68 72  0  0  0  0            999 V2000
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 11  6  1  0  0  0  0
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 39 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C([H])C2=C(N([H])C3=C([H])C([H])=C(O[H])C([H])=C23)C(=N1)C([H])([H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H28N4O7/c34-17-8-9-20-18(14-17)19-15-22(27(36)32-23(28(37)38)13-16-5-2-1-3-6-16)30-21(26(19)31-20)10-11-25(35)33-12-4-7-24(33)29(39)40/h1-3,5-6,8-9,14-15,23-24,31,34H,4,7,10-13H2,(H,32,36)(H,37,38)(H,39,40)/t23-,24-/m0/s1

> <INCHI_KEY>
VZSNMDLSRQBMCL-ZEQRLZLVSA-N

> <FORMULA>
C29H28N4O7

> <MOLECULAR_WEIGHT>
544.564

> <EXACT_MASS>
544.195799258

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.8038166786323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[3-(3-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.4252680410000007

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.077144029922408

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4752276271888336

> <JCHEM_PKA_STRONGEST_BASIC>
0.8735418480383941

> <JCHEM_POLAR_SURFACE_AREA>
172.92000000000002

> <JCHEM_REFRACTIVITY>
142.56810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[3-(3-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  9 10  1  0
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 39 68  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       2.106  -1.997   0.778  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.223  -0.764   0.521  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.425  -0.138   0.873  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.528  -0.848   1.511  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.699  -0.740   0.568  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.922  -1.399   1.038  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.096  -2.737   0.694  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.215  -3.406   1.101  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.180  -2.770   1.853  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.991  -1.452   2.182  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.887  -0.754   1.793  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.798  -0.283   2.846  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.124   0.676   3.275  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.798  -0.812   3.630  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.095  -0.105  -0.117  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.173   1.215  -0.429  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.069   1.809  -1.039  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.057   1.060  -1.309  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.946   1.910  -1.897  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.395   3.137  -1.990  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.866   4.336  -2.497  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.095   5.482  -2.477  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.182   5.466  -1.946  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.959   6.616  -1.924  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.645   4.266  -1.442  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.106   3.112  -1.451  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.123  -0.281  -0.987  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.336  -1.087  -1.276  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.456  -0.810  -0.321  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.656  -1.627  -0.628  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.555  -2.446  -1.603  0.00  0.00           O+0
HETATM   32  N   UNK     0      -5.862  -1.524   0.104  0.00  0.00           N+0
HETATM   33  C   UNK     0      -6.029  -0.597   1.228  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.503  -0.250   1.087  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.115  -1.578   0.769  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.086  -2.260  -0.098  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.560  -2.195  -1.495  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.616  -2.789  -1.812  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.865  -1.498  -2.448  0.00  0.00           O+0
HETATM   40  N   UNK     0      -0.042  -0.809  -0.402  0.00  0.00           N+0
HETATM   41  H   UNK     0       3.571   0.858   0.689  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.258  -1.929   1.631  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.377  -1.184  -0.403  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.873   0.356   0.365  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.362  -3.270   0.106  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.348  -4.452   0.831  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.073  -3.280   2.185  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.762  -0.964   2.775  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.762   0.283   2.063  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.347  -0.271   4.256  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.065   1.799  -0.212  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.903   1.640  -2.223  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.862   4.343  -2.909  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.458   6.432  -2.874  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.560   6.817  -2.706  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.653   4.234  -1.017  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.085  -2.169  -1.193  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.694  -0.916  -2.309  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.779   0.264  -0.452  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.172  -0.903   0.733  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.379   0.282   1.122  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.914  -1.106   2.201  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.898   0.214   2.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.631   0.492   0.259  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.075  -1.475   0.228  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.276  -2.126   1.720  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.011  -3.309   0.267  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.717  -1.789  -3.396  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   12   42                                             
CONECT    5    4    6   43   44                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   46                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   48                                                  
CONECT   11   10    6   49                                                  
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   50                                                       
CONECT   15    2   16   40                                                  
CONECT   16   15   17   51                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   52                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   53                                                  
CONECT   22   21   23   54                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   55                                                       
CONECT   25   23   26   56                                                  
CONECT   26   25   17   20                                                  
CONECT   27   18   28   40                                                  
CONECT   28   27   29   57   58                                             
CONECT   29   28   30   59   60                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34   61   62                                             
CONECT   34   33   35   63   64                                             
CONECT   35   34   36   65   66                                             
CONECT   36   35   37   32   67                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   68                                                       
CONECT   40   27   15                                                       
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   33                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   39                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-1-[3-(3-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)propanoyl]pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₂₉H₂₈N₄O₇

Average Mass

544.5640 Da

Monoisotopic Mass

544.19580 Da

IUPAC Name

(2S)-1-[3-(3-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-[3-(3-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=NC(CCC(=O)N2CCC[C@H]2C(O)=O)=C2NC3=C(C=C(O)C=C3)C2=C1

InChI Identifier

InChI=1S/C29H28N4O7/c34-17-8-9-20-18(14-17)19-15-22(27(36)32-23(28(37)38)13-16-5-2-1-3-6-16)30-21(26(19)31-20)10-11-25(35)33-12-4-7-24(33)29(39)40/h1-3,5-6,8-9,14-15,23-24,31,34H,4,7,10-13H2,(H,32,36)(H,37,38)(H,39,40)/t23-,24-/m0/s1

InChI Key

VZSNMDLSRQBMCL-ZEQRLZLVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mycena metata	NPAtlas	23330951

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Harman
Pyridoindole
N-acyl-alpha amino acid or derivatives
Beta-carboline
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
3-phenylpropanoic-acid
Amphetamine or derivatives
Hydroxyindole
Pyridine carboxylic acid or derivatives
Indole or derivatives
Alkaloid or derivatives
Indole
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
2-heteroaryl carboxamide
Phenol
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	2.48	ALOGPS
logP	2.43	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	0.87	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.92 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	142.57 m³·mol⁻¹	ChemAxon
Polarizability	57.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009163

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437330

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71578800

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 6-hydroxymetatacarboline H (NP0011434)

MOL for NP0011434 (6-hydroxymetatacarboline H)

3D MOL for NP0011434 (6-hydroxymetatacarboline H)

3D SDF for NP0011434 (6-hydroxymetatacarboline H)

3D-SDF for NP0011434 (6-hydroxymetatacarboline H)

PDB for NP0011434 (6-hydroxymetatacarboline H)

3D PDB for NP0011434 (6-hydroxymetatacarboline H)

SMILES for NP0011434 (6-hydroxymetatacarboline H)

INCHI for NP0011434 (6-hydroxymetatacarboline H)

Structure for NP0011434 (6-hydroxymetatacarboline H)

3D Structure for NP0011434 (6-hydroxymetatacarboline H)