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Showing NP-Card for 2-Hydroxyphenylacetic acid glucuronide (NP0334414)

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Record Information
Version2.0
Created at2024-09-09 23:33:55 UTC
Updated at2024-09-09 23:33:56 UTC
NP-MRD IDNP0334414
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hydroxyphenylacetic acid glucuronide
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334414 (2-Hydroxyphenylacetic acid glucuronide)


  Mrv1652310071920562D          

 28 29  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
   -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
   -2.1434    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
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   -2.1434    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
   -2.8579    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
   -0.0000    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
   -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
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  1  0  0  0
 17 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 17 22  1  6  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
  9 24  1  1  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 15 27  1  1  0  0  0
 17 28  1  1  0  0  0
M  END
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3D MOL for NP0334414 (2-Hydroxyphenylacetic acid glucuronide)

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3D SDF for NP0334414 (2-Hydroxyphenylacetic acid glucuronide)

  Mrv1652310071920562D          

 28 29  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
   -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
   -2.1434    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
   -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
   -2.1434    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
   -2.8579    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
   -0.0000    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
   -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
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  1  0  0  0
 17 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 17 22  1  6  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
  9 24  1  1  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 15 27  1  1  0  0  0
 17 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O6/c1-9-10(2)15(16(20)21)23-17(11(9)3)22-13-7-5-4-6-12(13)8-14(18)19/h4-7,9-11,15,17H,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10?,11?,15-,17+/m0/s1

> <INCHI_KEY>
MLBYCKGONSBJSK-IYJSFKGYSA-N

> <FORMULA>
C17H22O6

> <MOLECULAR_WEIGHT>
322.357

> <EXACT_MASS>
322.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.2335490187201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.175145145333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2425943328971965

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.483833644983701

> <JCHEM_PKA_STRONGEST_BASIC>
-4.314525118313154

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
81.12879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334414 (2-Hydroxyphenylacetic acid glucuronide)
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PDB for NP0334414 (2-Hydroxyphenylacetic acid glucuronide)
HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.000  13.860   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  13.860   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    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   13                                                       
CONECT    8   12   14                                                       
CONECT    9    1   10   11   24                                             
CONECT   10    2    9   15   25                                             
CONECT   11    3    9   17   26                                             
CONECT   12    6    8   13                                                  
CONECT   13    7   12   22                                                  
CONECT   14    8   18   19                                                  
CONECT   15   10   16   23   27                                             
CONECT   16   15   20   21                                                  
CONECT   17   11   22   23   28                                             
CONECT   18   14                                                            
CONECT   19   14                                                            
CONECT   20   16                                                            
CONECT   21   16                                                            
CONECT   22   13   17                                                       
CONECT   23   15   17                                                       
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   15                                                            
CONECT   28   17                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

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3D PDB for NP0334414 (2-Hydroxyphenylacetic acid glucuronide)
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SMILES for NP0334414 (2-Hydroxyphenylacetic acid glucuronide)
[H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])C
Download
INCHI for NP0334414 (2-Hydroxyphenylacetic acid glucuronide)
InChI=1S/C17H22O6/c1-9-10(2)15(16(20)21)23-17(11(9)3)22-13-7-5-4-6-12(13)8-14(18)19/h4-7,9-11,15,17H,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10?,11?,15-,17+/m0/s1
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View in JSmol
Synonyms
ValueSource
2-Hydroxyphenylacetate glucuronideGenerator
(2S,4S,6S)-6-[2-(Carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylateGenerator
Chemical FormulaC17H22O6
Average Mass322.3570 Da
Monoisotopic Mass322.14164 Da
IUPAC Name(2S,4S,6S)-6-[2-(carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylic acid
Traditional Name(2S,4S,6S)-6-[2-(carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])C
InChI Identifier
InChI=1S/C17H22O6/c1-9-10(2)15(16(20)21)23-17(11(9)3)22-13-7-5-4-6-12(13)8-14(18)19/h4-7,9-11,15,17H,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10?,11?,15-,17+/m0/s1
InChI KeyMLBYCKGONSBJSK-IYJSFKGYSA-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
logP2.57ALOGPS
logP3.18ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.48ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity81.13 m³·mol⁻¹ChemAxon
Polarizability33.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240440  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093597  
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