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Showing NP-Card for 5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide (NP0334459)

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Record Information
Version2.0
Created at2024-09-09 23:46:22 UTC
Updated at2024-09-09 23:46:23 UTC
NP-MRD IDNP0334459
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide
DescriptionNULL
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334459 (5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide)


  Mrv1652310081920102D          

 32 34  0  0  1  0            999 V2000
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   10.9527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067   10.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222   10.5402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1067    9.7152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    9.7152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3631    4.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   11.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    5.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    6.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   11.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.8902    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
  5  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
 14 21  1  1  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25  9  1  0  0  0  0
 17 25  1  6  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 10  1  0  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
 14 30  1  6  0  0  0
 15 31  1  1  0  0  0
 17 32  1  1  0  0  0
M  END
Download

3D MOL for NP0334459 (5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide)

Download
3D SDF for NP0334459 (5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide)

  Mrv1652310081920102D          

 32 34  0  0  1  0            999 V2000
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   10.9527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067   10.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222   10.5402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1067    9.7152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    9.7152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3631    4.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   11.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    5.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    6.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   11.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.8902    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
  5  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
 14 21  1  1  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25  9  1  0  0  0  0
 17 25  1  6  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 10  1  0  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
 14 30  1  6  0  0  0
 15 31  1  1  0  0  0
 17 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334459

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1(CC2=CC(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=CC=C2)CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10?,12-,13-,14+,15-,17+/m0/s1

> <INCHI_KEY>
DPSUQBKEHXAIDY-YHNANPAJSA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.338

> <EXACT_MASS>
368.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.043765005227634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.028906179000000302

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821233306204

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.336204374851729

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826762246195

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
83.3386

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334459 (5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide)
Download
PDB for NP0334459 (5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide)
HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       2.468  13.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802  12.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.468  15.055   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.223  10.300   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.699   8.835   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136  15.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.469  12.745   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136  13.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.802  15.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.469  11.205   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.239   8.835   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.134  20.445   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.199  19.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.468  19.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.199  18.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.533  17.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.468  18.135   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.144   7.589   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.134  21.985   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.533  20.445   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.802  20.445   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.533  15.825   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.867  18.135   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.715  10.300   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.802  17.365   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.134  17.365   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       7.841  11.904   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.199  21.215   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.533  18.905   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.802  18.905   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.134  18.905   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.468  16.595   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1    9                                                       
CONECT    4    5   10                                                       
CONECT    5    4   11                                                       
CONECT    6    8    9                                                       
CONECT    7    8   10                                                       
CONECT    8    2    6    7                                                  
CONECT    9    3    6   25                                                  
CONECT   10    4    7   24   27                                             
CONECT   11    5   18   24                                                  
CONECT   12   13   14   19   28                                             
CONECT   13   12   15   20   29                                             
CONECT   14   12   17   21   30                                             
CONECT   15   13   16   26   31                                             
CONECT   16   15   22   23                                                  
CONECT   17   14   25   26   32                                             
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   16                                                            
CONECT   23   16                                                            
CONECT   24   10   11                                                       
CONECT   25    9   17                                                       
CONECT   26   15   17                                                       
CONECT   27   10                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   17                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

Download
3D PDB for NP0334459 (5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide)
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SMILES for NP0334459 (5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide)
[H]C1(CC2=CC(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=CC=C2)CCC(=O)O1
Download
INCHI for NP0334459 (5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glucuronide)
InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10?,12-,13-,14+,15-,17+/m0/s1
Download
View in JSmol
Synonyms
ValueSource
5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronideChEBI
5-(3'-Hydroxyphenyl)-g-valerolactone-3'-O-glucuronideGenerator
5-(3'-Hydroxyphenyl)-γ-valerolactone-3'-O-glucuronideGenerator
5-(3'-Hydroxyphenyl)-g-valerolactone-3'-O-b-D-glucuronideGenerator
5-(3'-Hydroxyphenyl)-γ-valerolactone-3'-O-β-D-glucuronideGenerator
Chemical FormulaC17H20O9
Average Mass368.3380 Da
Monoisotopic Mass368.11073 Da
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]C1(CC2=CC(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=CC=C2)CCC(=O)O1
InChI Identifier
InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10?,12-,13-,14+,15-,17+/m0/s1
InChI KeyDPSUQBKEHXAIDY-YHNANPAJSA-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-0.34ALOGPS
logP-0.029ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.75 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.34 m³·mol⁻¹ChemAxon
Polarizability35.04 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240471  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093651  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound132472300  
PDB IDNot Available
ChEBI ID88746  
Good Scents IDNot Available
References
General References