NP-MRD: Showing NP-Card for 5-Hydroxy-6-methoxyindole glucuronide (NP0090915)

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Record Information

Version

2.0

Created at

2022-05-11 18:25:52 UTC

Updated at

2022-05-11 18:25:52 UTC

NP-MRD ID

NP0090915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Hydroxy-6-methoxyindole glucuronide

Description

5-Hydroxy-6-methoxyindole glucuronide, also known as 5-H-6-mig, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 5-Hydroxy-6-methoxyindole glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.3273   -2.3041    2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -1.5116    1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -0.6971    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -0.6164    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    0.1868   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.4387   -1.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177    1.3076   -2.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    1.6312   -2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    0.9195   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.8569   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    0.0419   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    0.0576   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -0.5649    0.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0458   -1.3266    0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -0.7789   -0.0948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7450   -1.3281   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -2.1568   -2.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -0.8725   -1.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    0.6920   -0.1464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6447    1.0820    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    1.4681    0.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3893    1.9424   -0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    0.5066    1.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7830   -0.1148    2.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -1.7669    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -2.6162    3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -3.2132    1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463   -1.2077    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911   -0.0041   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.6820   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    2.3047   -3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    1.4479   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140   -1.2344    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -1.1667    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -1.3338   -2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436    1.0603   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939    1.9718   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174    2.2973    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.6630   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    0.9843    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    0.2723    3.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
 23 13  1  0
  5  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 13 33  1  1
 15 34  1  1
 19 36  1  6
 20 37  1  0
 21 38  1  1
 22 39  1  0
 23 40  1  1
 24 41  1  0
 18 35  1  0
 10 32  1  0
  8 31  1  0
  7 30  1  0
  6 29  1  0
  4 28  1  0
M  END


  Mrv0541 02241200522D          

 24 26  0  0  1  0            999 V2000
   16.1583   -7.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8728   -5.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018   -8.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018   -6.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8728   -9.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7293   -7.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4439   -9.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8728   -4.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7968   -4.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5872   -7.9709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5872   -7.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8728   -8.3834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8728   -6.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1583   -7.9709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4439   -8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5872   -5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018   -5.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5872   -4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162   -5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162   -4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018   -4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7968   -5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2783   -5.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8728   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
 12  5  1  6  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0090915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO8/c1-22-8-5-7-6(2-3-16-7)4-9(8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-5,10-13,15-19H,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
MLRMPLSCFCMXGJ-DKBOKBLXSA-N

> <FORMULA>
C15H17NO8

> <MOLECULAR_WEIGHT>
339.2974

> <EXACT_MASS>
339.095416525

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1195046041887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.33702233366666673

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21667401559057

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2890925401844977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279779644473

> <JCHEM_POLAR_SURFACE_AREA>
141.47000000000003

> <JCHEM_REFRACTIVITY>
77.60040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      30.162 -13.339   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      31.496 -11.029   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.163 -15.649   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.163 -12.569   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.496 -17.189   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.495 -14.879   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.829 -17.189   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      31.496  -7.949   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      36.954  -8.250   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      32.829 -14.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.829 -13.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.496 -15.649   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.496 -12.569   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.162 -14.879   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.829 -15.649   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.829 -10.259   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.163 -11.029   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.829  -8.719   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.497 -10.259   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.497  -8.719   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.163  -7.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.954 -10.728   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.853  -9.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.496  -6.409   0.000  0.00  0.00           C+0
CONECT    1   13   14                                                       
CONECT    2   13   16                                                       
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   15                                                            
CONECT    7   15                                                            
CONECT    8   18   24                                                       
CONECT    9   20   23                                                       
CONECT   10    3   11   12                                                  
CONECT   11    4   10   13                                                  
CONECT   12    5   10   14                                                  
CONECT   13    1    2   11                                                  
CONECT   14    1   12   15                                                  
CONECT   15    6    7   14                                                  
CONECT   16    2   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18    8   16   21                                                  
CONECT   19   17   20   22                                                  
CONECT   20    9   19   21                                                  
CONECT   21   18   20                                                       
CONECT   22   19   23                                                       
CONECT   23    9   22                                                       
CONECT   24    8                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-6-methoxyindole glucuronoside	HMDB
6-Methoxy-1H-indol-5-yl-beta-D-glucopyranosiduronic acid	HMDB
6-Methoxy-1H-indol-5-yl-beta-delta-glucopyranosiduronic acid	HMDB
5-H-6-MIG	HMDB
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylate	HMDB
5-Hydroxy-6-methoxyindole glucuronide	MeSH

Chemical Formula

C₁₅H₁₇NO₈

Average Mass

339.2974 Da

Monoisotopic Mass

339.09542 Da

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C1

InChI Identifier

InChI=1S/C15H17NO8/c1-22-8-5-7-6(2-3-16-7)4-9(8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-5,10-13,15-19H,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1

InChI Key

MLRMPLSCFCMXGJ-DKBOKBLXSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Indole
Indole or derivatives
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Pyrrole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Ether
Carboxylic acid
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
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	-0.15	ALOGPS
logP	-0.34	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.6 m³·mol⁻¹	ChemAxon
Polarizability	32.12 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

External Links

HMDB ID

HMDB0010363

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027515

KNApSAcK ID

Not Available

Chemspider ID

170259

KEGG Compound ID

C03033

BioCyc ID

Beta-D-Glucuronides

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

196512

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5-Hydroxy-6-methoxyindole glucuronide (NP0090915)

MOL for NP0090915 (5-Hydroxy-6-methoxyindole glucuronide)

3D MOL for NP0090915 (5-Hydroxy-6-methoxyindole glucuronide)

3D SDF for NP0090915 (5-Hydroxy-6-methoxyindole glucuronide)

3D-SDF for NP0090915 (5-Hydroxy-6-methoxyindole glucuronide)

PDB for NP0090915 (5-Hydroxy-6-methoxyindole glucuronide)

3D PDB for NP0090915 (5-Hydroxy-6-methoxyindole glucuronide)

SMILES for NP0090915 (5-Hydroxy-6-methoxyindole glucuronide)

INCHI for NP0090915 (5-Hydroxy-6-methoxyindole glucuronide)

Structure for NP0090915 (5-Hydroxy-6-methoxyindole glucuronide)

3D Structure for NP0090915 (5-Hydroxy-6-methoxyindole glucuronide)