NP-MRD: Showing NP-Card for (1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid (NP0171752)

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Record Information

Version

2.0

Created at

2022-09-03 08:23:43 UTC

Updated at

2022-09-03 08:23:44 UTC

NP-MRD ID

NP0171752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid

Description

(+)-Applanatumol N belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid is found in Ganoderma applanatum. Based on a literature review very few articles have been published on (+)-applanatumol N.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.0536   -1.8451    0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -0.7244    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    0.2976   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -0.0710   -0.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3882   -0.1582    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    0.7032    1.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -1.1605    2.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -1.3052   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -1.8072   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -0.6850   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    0.5767   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    1.6456   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331    1.1100   -0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    1.0355   -0.6912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7161    2.2410   -0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -0.4422    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    0.7860   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    1.0491   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    2.2744   -1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670    0.1121   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -1.1092    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -1.3950    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739   -2.6149    0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    1.2036    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    0.6559   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.8766    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -2.0904   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -0.9989   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -2.2470    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -2.6154   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -0.8947   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    2.3769    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    2.1682   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496    1.3167   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    1.1183   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    2.7388   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    1.4795   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986    3.0160   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    0.3127   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -1.8573    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -3.3195    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  4 14  1  0
 14 15  1  0
  4  5  1  1
  5  7  1  0
  5  6  2  0
 14 11  1  0
 22 16  1  0
 13 34  1  0
 12 32  1  0
 12 33  1  0
 10 31  1  0
  9 29  1  0
  9 30  1  0
  8 27  1  0
  8 28  1  0
  3 24  1  0
  3 25  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
 14 35  1  6
 15 36  1  0
  7 26  1  0
M  END


  Mrv1652309032210232D          

 23 24  0  0  1  0            999 V2000
   -0.7263   -2.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -0.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -1.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -2.6945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3276   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -0.2428    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CCC[C@@](CC(=O)C2=CC(O)=CC=C2O)([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O7/c17-8-9-2-1-5-16(14(9)21,15(22)23)7-13(20)11-6-10(18)3-4-12(11)19/h2-4,6,14,17-19,21H,1,5,7-8H2,(H,22,23)/t14-,16-/m1/s1

> <INCHI_KEY>
GUVHIYQXEZUQDO-GDBMZVCRSA-N

> <FORMULA>
C16H18O7

> <MOLECULAR_WEIGHT>
322.313

> <EXACT_MASS>
322.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.12654710837906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.8933709623333339

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20641871565893

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.628367993443965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.760387684252988

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
80.92699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0      -1.356  -4.795   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.829  -3.347   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.688  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.141  -1.633   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.184  -3.347   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.344  -5.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.344  -6.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.677  -7.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.011  -6.570   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.345  -7.340   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.679  -6.570   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.011  -5.030   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.345  -4.260   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.819  -2.168   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.336  -2.435   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.325  -1.255   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.842  -1.523   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.799   0.192   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.282   0.459   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.292  -0.721   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.224  -0.453   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8   14                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11    4   15                                                  
CONECT   15   14                                                            
CONECT   16    2   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₈O₇

Average Mass

322.3130 Da

Monoisotopic Mass

322.10525 Da

IUPAC Name

(1R,2R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid

Traditional Name

(1R,2R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1=CCC[C@@](CC(=O)C2=CC(O)=CC=C2O)([C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C16H18O7/c17-8-9-2-1-5-16(14(9)21,15(22)23)7-13(20)11-6-10(18)3-4-12(11)19/h2-4,6,14,17-19,21H,1,5,7-8H2,(H,22,23)/t14-,16-/m1/s1

InChI Key

GUVHIYQXEZUQDO-GDBMZVCRSA-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
Ganoderma applanatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Prenylbenzoquinol
Butyrophenone
Aryl alkyl ketone
Hydroquinone
Gamma-keto acid
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Benzenoid
Keto acid
Hydroxy acid
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.8	ALOGPS
logP	0.89	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.93 m³·mol⁻¹	ChemAxon
Polarizability	31.13 Å³	ChemAxon
Number of Rings	2	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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

78440715

KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

139583299

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid (NP0171752)

MOL for NP0171752 ((1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid)

3D MOL for NP0171752 ((1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid)

3D SDF for NP0171752 ((1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid)

3D-SDF for NP0171752 ((1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid)

PDB for NP0171752 ((1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid)

3D PDB for NP0171752 ((1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid)

SMILES for NP0171752 ((1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid)

INCHI for NP0171752 ((1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid)

Structure for NP0171752 ((1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid)

3D Structure for NP0171752 ((1r,2r)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid)