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Showing NP-Card for 3-(4-Hydroxyphenyl)propionic acid glucuronide (NP0334425)

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Record Information
Version2.0
Created at2024-09-09 23:36:31 UTC
Updated at2024-09-09 23:36:31 UTC
NP-MRD IDNP0334425
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(4-Hydroxyphenyl)propionic acid glucuronide
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334425 (3-(4-Hydroxyphenyl)propionic acid glucuronide)


  Mrv1652309241920492D          

 29 30  0  0  1  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 13 15  1  1  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 22 15  2  0  0  0  0
 23  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 10 25  1  1  0  0  0
 11 26  1  6  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
 14 29  1  1  0  0  0
M  END
Download

3D MOL for NP0334425 (3-(4-Hydroxyphenyl)propionic acid glucuronide)

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3D SDF for NP0334425 (3-(4-Hydroxyphenyl)propionic acid glucuronide)

  Mrv1652309241920492D          

 29 30  0  0  1  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 13 15  1  1  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 22 15  2  0  0  0  0
 23  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 10 25  1  1  0  0  0
 11 26  1  6  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
 14 29  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)O[C@]([H])(C(=O)OC2=CC=C(CCC(O)=O)C=C2)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15(22)13-11(19)10(18)12(20)14(21)24-13/h1-2,4-5,10-14,18-21H,3,6H2,(H,16,17)/t10-,11-,12+,13-,14+/m0/s1

> <INCHI_KEY>
WALCYTHTBOWOFF-PDWCTOEPSA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.3

> <EXACT_MASS>
342.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.15601901744214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyloxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.7260952209999996

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.283182916012057

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7929360640620664

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686350262385835

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
76.24610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyloxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334425 (3-(4-Hydroxyphenyl)propionic acid glucuronide)
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PDB for NP0334425 (3-(4-Hydroxyphenyl)propionic acid glucuronide)
HEADER    PROTEIN                                 24-SEP-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-19         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       8.002   7.700   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       9.336   5.390   0.000  0.00  0.00           H+0
CONECT    1    4    7                                                       
CONECT    2    5    7                                                       
CONECT    3    6    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    1    2    3                                                  
CONECT    8    4    5   23                                                  
CONECT    9    6   16   17                                                  
CONECT   10   11   12   18   25                                             
CONECT   11   10   13   19   26                                             
CONECT   12   10   14   20   27                                             
CONECT   13   11   15   24   28                                             
CONECT   14   12   21   24   29                                             
CONECT   15   13   22   23                                                  
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    8   15                                                       
CONECT   24   13   14                                                       
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

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3D PDB for NP0334425 (3-(4-Hydroxyphenyl)propionic acid glucuronide)
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SMILES for NP0334425 (3-(4-Hydroxyphenyl)propionic acid glucuronide)
[H][C@@]1(O)O[C@]([H])(C(=O)OC2=CC=C(CCC(O)=O)C=C2)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
Download
INCHI for NP0334425 (3-(4-Hydroxyphenyl)propionic acid glucuronide)
InChI=1S/C15H18O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15(22)13-11(19)10(18)12(20)14(21)24-13/h1-2,4-5,10-14,18-21H,3,6H2,(H,16,17)/t10-,11-,12+,13-,14+/m0/s1
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View in JSmol
Synonyms
ValueSource
3-{4-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyloxy]phenyl}propanoateGenerator
Chemical FormulaC15H18O9
Average Mass342.3000 Da
Monoisotopic Mass342.09508 Da
IUPAC Name3-{4-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyloxy]phenyl}propanoic acid
Traditional Name3-{4-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyloxy]phenyl}propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)O[C@]([H])(C(=O)OC2=CC=C(CCC(O)=O)C=C2)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C15H18O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15(22)13-11(19)10(18)12(20)14(21)24-13/h1-2,4-5,10-14,18-21H,3,6H2,(H,16,17)/t10-,11-,12+,13-,14+/m0/s1
InChI KeyWALCYTHTBOWOFF-PDWCTOEPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentGlucuronic acid derivatives  
Alternative Parents
Substituents
  • Glucuronic acid or derivatives
    • 

  • 3-phenylpropanoic-acid
    • 

  • Phenol ester
    • 

  • Phenoxy compound
    • 

  • Beta-hydroxy acid
    • 

  • Monocyclic benzene moiety
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Benzenoid
    • 

  • Hydroxy acid
    • 

  • Pyran
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Carboxylic acid ester
    • 

  • Hemiacetal
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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-0.86ALOGPS
logP-0.73ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.79ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity76.25 m³·mol⁻¹ChemAxon
Polarizability33.16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240408  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101099651  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available