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Showing NP-Card for Umbelliferone glucuronide (NP0334545)

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Record Information
Version2.0
Created at2024-09-10 00:07:28 UTC
Updated at2024-09-10 00:07:28 UTC
NP-MRD IDNP0334545
Secondary Accession NumbersNone
Natural Product Identification
Common NameUmbelliferone glucuronide
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334545 (Umbelliferone glucuronide)


  Mrv1652310111919012D          

 29 31  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    3.5724    5.3625    0.0000 H   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
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  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
 13 14  1  1  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  1  0  0  0
 12 19  1  1  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 15 22  1  6  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  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
 15 29  1  1  0  0  0
M  END
Download

3D MOL for NP0334545 (Umbelliferone glucuronide)

Download
3D SDF for NP0334545 (Umbelliferone glucuronide)

  Mrv1652310111919012D          

 29 31  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    3.5724    5.3625    0.0000 H   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
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  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
 13 14  1  1  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  1  0  0  0
 12 19  1  1  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 15 22  1  6  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  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
 15 29  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334545

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(OC2=CC3=C(C=CC(=O)O3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
PRYLPCLGPXGILY-DKBOKBLXSA-N

> <FORMULA>
C15H14O9

> <MOLECULAR_WEIGHT>
338.268

> <EXACT_MASS>
338.063782031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.877298495265983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.4679992616666662

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21681959858008

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.979381992562083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279444

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
75.5413

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxycoumarin glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334545 (Umbelliferone glucuronide)
Download
PDB for NP0334545 (Umbelliferone 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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   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       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       6.668  10.010   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.335   7.700   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    9                                                       
CONECT    5    7    8                                                       
CONECT    6    1    2    8                                                  
CONECT    7    3    5   22                                                  
CONECT    8    5    6   23                                                  
CONECT    9    4   16   23                                                  
CONECT   10   11   12   17   25                                             
CONECT   11   10   13   18   26                                             
CONECT   12   10   15   19   27                                             
CONECT   13   11   14   24   28                                             
CONECT   14   13   20   21                                                  
CONECT   15   12   22   24   29                                             
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   14                                                            
CONECT   21   14                                                            
CONECT   22    7   15                                                       
CONECT   23    8    9                                                       
CONECT   24   13   15                                                       
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   15                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

Download
3D PDB for NP0334545 (Umbelliferone glucuronide)
Download
SMILES for NP0334545 (Umbelliferone glucuronide)
[H][C@@]1(OC2=CC3=C(C=CC(=O)O3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
Download
INCHI for NP0334545 (Umbelliferone glucuronide)
InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1
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View in JSmol
Synonyms
ValueSource
2-oxo-2H-1-Benzopyran-7-yl beta-D-glucopyranosiduronic acidChEBI
7-Hydroxycoumarin glucuronideChEBI
7-Hydroxycoumarin O-glucuronideChEBI
2-oxo-2H-1-Benzopyran-7-yl b-D-glucopyranosiduronateGenerator
2-oxo-2H-1-Benzopyran-7-yl b-D-glucopyranosiduronic acidGenerator
2-oxo-2H-1-Benzopyran-7-yl beta-D-glucopyranosiduronateGenerator
2-oxo-2H-1-Benzopyran-7-yl β-D-glucopyranosiduronateGenerator
2-oxo-2H-1-Benzopyran-7-yl β-D-glucopyranosiduronic acidGenerator
7-Hydroxycoumarin O(7)-glucosiduronateGenerator
Chemical FormulaC15H14O9
Average Mass338.2680 Da
Monoisotopic Mass338.06378 Da
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid
Traditional Name7-hydroxycoumarin glucuronide
CAS Registry NumberNot Available
SMILES
[H][C@@]1(OC2=CC3=C(C=CC(=O)O3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1
InChI KeyPRYLPCLGPXGILY-DKBOKBLXSA-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 hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassHydrolyzable tannins  
Direct ParentHydrolyzable tannins  
Alternative Parents
Substituents
  • Hydrolyzable tannin
    • 

  • Phenolic glycoside
    • 

  • O-glucuronide
    • 

  • 1-o-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Gallic acid or derivatives
    • 

  • Hexose monosaccharide
    • 

  • O-glycosyl compound
    • 

  • M-methoxybenzoic acid or derivatives
    • 

  • Glycosyl compound
    • 

  • M-dimethoxybenzene
    • 

  • Dimethoxybenzene
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoic acid
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Benzoyl
    • 

  • Alkyl aryl ether
    • 

  • Beta-hydroxy acid
    • 

  • Oxane
    • 

  • Hydroxy acid
    • 

  • Monocyclic benzene moiety
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Monosaccharide
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • 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-0.5ALOGPS
logP-0.47ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)2.98ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.75 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity75.54 m³·mol⁻¹ChemAxon
Polarizability30.88 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240564  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093763  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound125641  
PDB IDNot Available
ChEBI ID33678  
Good Scents IDNot Available
References
General ReferencesNot Available