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Showing NP-Card for N-(2-Hydroxyphenyl)acetamide glucuronide (NP0334525)

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Record Information
Version2.0
Created at2024-09-10 00:02:50 UTC
Updated at2024-09-10 00:02:50 UTC
NP-MRD IDNP0334525
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-(2-Hydroxyphenyl)acetamide glucuronide
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334525 (N-(2-Hydroxyphenyl)acetamide glucuronide)


  Mrv1652310111918022D          

 28 29  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 12  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
  7 15  1  6  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 12 22  1  6  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
  7 24  1  1  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 10 27  1  1  0  0  0
 12 28  1  1  0  0  0
M  END
Download

3D MOL for NP0334525 (N-(2-Hydroxyphenyl)acetamide glucuronide)

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3D SDF for NP0334525 (N-(2-Hydroxyphenyl)acetamide glucuronide)

  Mrv1652310111918022D          

 28 29  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 12  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
  7 15  1  6  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 12 22  1  6  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
  7 24  1  1  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 10 27  1  1  0  0  0
 12 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(OC2=CC=CC=C2NC(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO9/c15-7-8(16)10(11(18)19)23-12(9(7)17)22-6-4-2-1-3-5(6)14-13(20)21/h1-4,7-10,12,14-17H,(H,18,19)(H,20,21)/t7-,8?,9?,10-,12+/m0/s1

> <INCHI_KEY>
PRQFWBNVZNICDN-JUSQZNFGSA-N

> <FORMULA>
C13H15NO9

> <MOLECULAR_WEIGHT>
329.261

> <EXACT_MASS>
329.074681067

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.677803756029157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,6S)-6-[2-(carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.5670056136666664

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3364665929099693

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.394799689567163

> <JCHEM_PKA_STRONGEST_BASIC>
-1.464630953433904

> <JCHEM_POLAR_SURFACE_AREA>
165.77999999999997

> <JCHEM_REFRACTIVITY>
71.76820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S)-6-[2-(carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334525 (N-(2-Hydroxyphenyl)acetamide glucuronide)
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PDB for NP0334525 (N-(2-Hydroxyphenyl)acetamide glucuronide)
HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.001   6.930   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.000  13.860   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.667  12.320   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6   14                                                  
CONECT    6    4    5   22                                                  
CONECT    7    8    9   15   24                                             
CONECT    8    7   10   16   25                                             
CONECT    9    7   12   17   26                                             
CONECT   10    8   11   23   27                                             
CONECT   11   10   18   19                                                  
CONECT   12    9   22   23   28                                             
CONECT   13   14   20   21                                                  
CONECT   14    5   13                                                       
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   11                                                            
CONECT   20   13                                                            
CONECT   21   13                                                            
CONECT   22    6   12                                                       
CONECT   23   10   12                                                       
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   12                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

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3D PDB for NP0334525 (N-(2-Hydroxyphenyl)acetamide glucuronide)
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SMILES for NP0334525 (N-(2-Hydroxyphenyl)acetamide glucuronide)
[H][C@@]1(OC2=CC=CC=C2NC(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O
Download
INCHI for NP0334525 (N-(2-Hydroxyphenyl)acetamide glucuronide)
InChI=1S/C13H15NO9/c15-7-8(16)10(11(18)19)23-12(9(7)17)22-6-4-2-1-3-5(6)14-13(20)21/h1-4,7-10,12,14-17H,(H,18,19)(H,20,21)/t7-,8?,9?,10-,12+/m0/s1
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View in JSmol
Synonyms
ValueSource
(2S,4S,6S)-6-[2-(Carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Chemical FormulaC13H15NO9
Average Mass329.2610 Da
Monoisotopic Mass329.07468 Da
IUPAC Name(2S,4S,6S)-6-[2-(carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,4S,6S)-6-[2-(carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(OC2=CC=CC=C2NC(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O
InChI Identifier
InChI=1S/C13H15NO9/c15-7-8(16)10(11(18)19)23-12(9(7)17)22-6-4-2-1-3-5(6)14-13(20)21/h1-4,7-10,12,14-17H,(H,18,19)(H,20,21)/t7-,8?,9?,10-,12+/m0/s1
InChI KeyPRQFWBNVZNICDN-JUSQZNFGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.53ALOGPS
logP-0.57ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.39ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area165.78 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity71.77 m³·mol⁻¹ChemAxon
Polarizability29.68 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240542  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093736  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available