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Showing NP-Card for Urolithin c 3-sulfate (NP0334550)

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Record Information
Version2.0
Created at2024-09-10 00:08:33 UTC
Updated at2024-09-10 00:08:34 UTC
NP-MRD IDNP0334550
Secondary Accession NumbersNone
Natural Product Identification
Common NameUrolithin c 3-sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334550 (Urolithin c 3-sulfate)


  Mrv1652310111919192D          

 22 24  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  6  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
Download

3D MOL for NP0334550 (Urolithin c 3-sulfate)

Download
3D SDF for NP0334550 (Urolithin c 3-sulfate)

  Mrv1652310111919192D          

 22 24  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  6  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(O)C=C2C(=C1)C(=O)OC1=C2C=CC(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O8S/c14-10-4-8-7-2-1-6(21-22(17,18)19)3-12(7)20-13(16)9(8)5-11(10)15/h1-5,14-15H,(H,17,18,19)

> <INCHI_KEY>
AIWPERSXONUOOZ-UHFFFAOYSA-N

> <FORMULA>
C13H8O8S

> <MOLECULAR_WEIGHT>
324.26

> <EXACT_MASS>
323.993988392

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
28.606219409845966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
1.5393181299999998

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.461900983797244

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4802776304939442

> <JCHEM_PKA_STRONGEST_BASIC>
-6.417864597537954

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
72.87360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{8,9-dihydroxy-6-oxobenzo[c]chromen-3-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334550 (Urolithin c 3-sulfate)
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PDB for NP0334550 (Urolithin c 3-sulfate)
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      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.056   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.874   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.746   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.516   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.826   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.564   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.746   3.437   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.826  -1.897   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.366   0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.516   4.771   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.954  -1.897   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.517   0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.206   3.437   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.414   0.770   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      -5.184  -0.564   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    6   12                                                       
CONECT    4    8   10                                                       
CONECT    5    9   11                                                       
CONECT    6    1    3   21                                                  
CONECT    7    2    8   12                                                  
CONECT    8    4    7    9                                                  
CONECT    9    5    8   13                                                  
CONECT   10    4   11   14                                                  
CONECT   11    5   10   15                                                  
CONECT   12    3    7   20                                                  
CONECT   13    9   16   20                                                  
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16   13                                                            
CONECT   17   22                                                            
CONECT   18   22                                                            
CONECT   19   22                                                            
CONECT   20   12   13                                                       
CONECT   21    6   22                                                       
CONECT   22   17   18   19   21                                             
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

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3D PDB for NP0334550 (Urolithin c 3-sulfate)
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SMILES for NP0334550 (Urolithin c 3-sulfate)
OC1=C(O)C=C2C(=C1)C(=O)OC1=C2C=CC(OS(O)(=O)=O)=C1
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INCHI for NP0334550 (Urolithin c 3-sulfate)
InChI=1S/C13H8O8S/c14-10-4-8-7-2-1-6(21-22(17,18)19)3-12(7)20-13(16)9(8)5-11(10)15/h1-5,14-15H,(H,17,18,19)
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View in JSmol
Synonyms
ValueSource
Urolithin c 3-sulfuric acidGenerator
Urolithin c 3-sulphateGenerator
Urolithin c 3-sulphuric acidGenerator
{8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonateGenerator
{8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulphonateGenerator
{8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulphonic acidGenerator
3,8,9-Trihydroxyurolithin 3-sulfateHMDB
3,8,9-Trihydroxyurolithin 3-sulphateHMDB
Urolithin C 3-sulfateHMDB
Urolithin C sulfateHMDB
Urolithin C sulphateHMDB
Urolithin C monosulfateHMDB
Urolithin C monosulphateHMDB
Chemical FormulaC13H8O8S
Average Mass324.2600 Da
Monoisotopic Mass323.99399 Da
IUPAC Name{8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid
Traditional Name{8,9-dihydroxy-6-oxobenzo[c]chromen-3-yl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=C(O)C=C2C(=C1)C(=O)OC1=C2C=CC(OS(O)(=O)=O)=C1
InChI Identifier
InChI=1S/C13H8O8S/c14-10-4-8-7-2-1-6(21-22(17,18)19)3-12(7)20-13(16)9(8)5-11(10)15/h1-5,14-15H,(H,17,18,19)
InChI KeyAIWPERSXONUOOZ-UHFFFAOYSA-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
logP0.23ALOGPS
logP1.54ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity72.87 m³·mol⁻¹ChemAxon
Polarizability28.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240570  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093770  
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