NP-MRD: Showing NP-Card for {1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid (NP0313431)

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Record Information

Version

1.0

Created at

2022-09-11 10:58:24 UTC

Updated at

2022-09-11 10:58:24 UTC

NP-MRD ID

NP0313431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid

Description

SCHEMBL9984614, also known as N-beta-GLC-ia CPD, belongs to the class of organic compounds known as 1-pyranosylindoles. These are nucleoside and nucleotide analogs with a structure that consists of an indole base which is N-substituted at the 1-position with a pyranose moiety. Nucleotide analogues contain a phosphate group linked to the C5 carbon atom of the pyranose. {1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid is found in Ribes rubrum. Based on a literature review very few articles have been published on SCHEMBL9984614.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.1161    0.3211    3.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -0.8066    3.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -1.0696    5.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -1.7865    3.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -1.1963    1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -0.7176    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -0.2580    0.2981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362    0.3219   -0.4453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7140    0.9112    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    1.7602   -0.5159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5016    2.5346    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4028    1.6564    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.0137   -1.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8048    1.9297   -2.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.1761   -2.4121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7919   -0.5856   -3.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   -0.6750   -1.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5542   -1.5708   -1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -0.4280   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -0.1346   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -0.4297   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -1.0090   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -1.3057    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -1.0043    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -0.8092    5.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -2.0871    3.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -2.7194    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -0.7221    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319    1.1217   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    2.5091   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014    3.1912   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783    3.1809    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    1.2478    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790    0.3315   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    2.8124   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8678   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -0.0653   -4.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -1.1612   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -2.4887   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    0.3258   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.1947   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -1.2268   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.7610    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8 17  1  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 13  1  0
 13 14  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  5 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 19  2  0
 13 10  1  0
 19  7  1  0
 19 24  1  0
 12 33  1  0
 11 31  1  0
 11 32  1  0
 10 30  1  6
  8 29  1  6
 17 38  1  1
 18 39  1  0
 15 36  1  6
 16 37  1  0
 13 34  1  1
 14 35  1  0
  6 28  1  0
  4 26  1  0
  4 27  1  0
  3 25  1  0
 23 43  1  0
 22 42  1  0
 21 41  1  0
 20 40  1  0
M  END


  Mrv1652309112212582D          

 24 26  0  0  1  0            999 V2000
    1.1809   -3.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2428    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C=C(CC(O)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO7/c18-7-11-13(21)14(22)15(23)16(24-11)17-6-8(5-12(19)20)9-3-1-2-4-10(9)17/h1-4,6,11,13-16,18,21-23H,5,7H2,(H,19,20)/t11-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
MVSQEPAOMLRIRW-YMILTQATSA-N

> <FORMULA>
C16H19NO7

> <MOLECULAR_WEIGHT>
337.328

> <EXACT_MASS>
337.116151956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.40608627662802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl}acetic acid

> <JCHEM_LOGP>
-0.4805299853333329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360480505261354

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.076803782115496

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9804969947571225

> <JCHEM_POLAR_SURFACE_AREA>
132.38

> <JCHEM_REFRACTIVITY>
81.01089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       2.204  -6.622   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.187  -4.838   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.143   1.728   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.839   3.513   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.869   2.368   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.222   5.802   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.235   5.161   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.187   2.232   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    8   18                                                  
CONECT   18   17                                                            
CONECT   19    7   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    5   19                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
N-beta-D-Glucopyranosyl indole-3-acetic acid	MeSH
N-beta-GLC-IA CPD	MeSH

Chemical Formula

C₁₆H₁₉NO₇

Average Mass

337.3280 Da

Monoisotopic Mass

337.11615 Da

IUPAC Name

2-{1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl}acetic acid

Traditional Name

{1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C=C(CC(O)=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C16H19NO7/c18-7-11-13(21)14(22)15(23)16(24-11)17-6-8(5-12(19)20)9-3-1-2-4-10(9)17/h1-4,6,11,13-16,18,21-23H,5,7H2,(H,19,20)/t11-,13-,14+,15-,16-/m1/s1

InChI Key

MVSQEPAOMLRIRW-YMILTQATSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Ribes rubrum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-pyranosylindoles. These are nucleoside and nucleotide analogs with a structure that consists of an indole base which is N-substituted at the 1-position with a pyranose moiety. Nucleotide analogues contain a phosphate group linked to the C5 carbon atom of the pyranose.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Nucleoside and nucleotide analogues

Sub Class

1-pyranosylindoles

Direct Parent

1-pyranosylindoles

Alternative Parents

Substituents

1-pyranosylindole
Indole-3-acetic acid derivative
Indolyl carboxylic acid derivative
Hexose monosaccharide
N-glycosyl compound
Glycosyl compound
3-alkylindole
N-alkylindole
Indole
Indole or derivatives
Oxane
Benzenoid
Substituted pyrrole
Monosaccharide
Heteroaromatic compound
Pyrrole
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organic nitrogen compound
Primary alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen 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	-0.48	ChemAxon
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.01 m³·mol⁻¹	ChemAxon
Polarizability	33.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17265977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16108205

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid (NP0313431)

MOL for NP0313431 ({1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid)

3D MOL for NP0313431 ({1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid)

3D SDF for NP0313431 ({1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid)

3D-SDF for NP0313431 ({1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid)

PDB for NP0313431 ({1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid)

3D PDB for NP0313431 ({1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid)

SMILES for NP0313431 ({1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid)

INCHI for NP0313431 ({1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid)

Structure for NP0313431 ({1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid)

3D Structure for NP0313431 ({1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl}acetic acid)