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Showing NP-Card for Urolithin a 3-sulfate (NP0334548)

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Record Information
Version2.0
Created at2024-09-10 00:08:07 UTC
Updated at2024-09-10 00:08:08 UTC
NP-MRD IDNP0334548
Secondary Accession NumbersNone
Natural Product Identification
Common NameUrolithin a 3-sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334548 (Urolithin a 3-sulfate)


  Mrv1652310111919112D          

 21 23  0  0  0  0            999 V2000
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.5395    0.0000 S   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
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  2  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  2  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
Download

3D MOL for NP0334548 (Urolithin a 3-sulfate)

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3D SDF for NP0334548 (Urolithin a 3-sulfate)

  Mrv1652310111919112D          

 21 23  0  0  0  0            999 V2000
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.5395    0.0000 S   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
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  2  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  2  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C(C=C1)C1=C(OC2=O)C=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O7S/c14-7-1-3-9-10-4-2-8(20-21(16,17)18)6-12(10)19-13(15)11(9)5-7/h1-6,14H,(H,16,17,18)

> <INCHI_KEY>
WMPNAWQWWZFJTQ-UHFFFAOYSA-N

> <FORMULA>
C13H8O7S

> <MOLECULAR_WEIGHT>
308.26

> <EXACT_MASS>
307.999073772

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
27.657149249803233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
1.8428834516666663

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.3490800368494344

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3339345431080245

> <JCHEM_PKA_STRONGEST_BASIC>
-7.061954773530628

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
70.8927

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334548 (Urolithin a 3-sulfate)
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PDB for NP0334548 (Urolithin a 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       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.747  -4.207   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.517  -5.541   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.953  -4.207   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.516  -2.104   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.151  -3.644   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      -1.183  -2.874   0.000  0.00  0.00           S+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    1    5   14                                                  
CONECT    8    2    6   20                                                  
CONECT    9    3   10   11                                                  
CONECT   10    4    9   12                                                  
CONECT   11    5    9   13                                                  
CONECT   12    6   10   19                                                  
CONECT   13   11   15   19                                                  
CONECT   14    7                                                            
CONECT   15   13                                                            
CONECT   16   21                                                            
CONECT   17   21                                                            
CONECT   18   21                                                            
CONECT   19   12   13                                                       
CONECT   20    8   21                                                       
CONECT   21   16   17   18   20                                             
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

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3D PDB for NP0334548 (Urolithin a 3-sulfate)
Download
SMILES for NP0334548 (Urolithin a 3-sulfate)
OC1=CC2=C(C=C1)C1=C(OC2=O)C=C(OS(O)(=O)=O)C=C1
Download
INCHI for NP0334548 (Urolithin a 3-sulfate)
InChI=1S/C13H8O7S/c14-7-1-3-9-10-4-2-8(20-21(16,17)18)6-12(10)19-13(15)11(9)5-7/h1-6,14H,(H,16,17,18)
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View in JSmol
Synonyms
ValueSource
Urolithin a 3-sulfuric acidGenerator
Urolithin a 3-sulphateGenerator
Urolithin a 3-sulphuric acidGenerator
{8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonateGenerator
{8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulphonateGenerator
{8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulphonic acidGenerator
(8-hydroxy-6-oxobenzo[c]chromen-3-yl) hydrogen sulfate
8-hydroxy-urolithin-3-sulfate
urolithin A-3-sulfate
Chemical FormulaC13H8O7S
Average Mass308.2600 Da
Monoisotopic Mass307.99907 Da
IUPAC Name{8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid
Traditional Name{8-hydroxy-6-oxobenzo[c]chromen-3-yl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(C=C1)C1=C(OC2=O)C=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C13H8O7S/c14-7-1-3-9-10-4-2-8(20-21(16,17)18)6-12(10)19-13(15)11(9)5-7/h1-6,14H,(H,16,17,18)
InChI KeyWMPNAWQWWZFJTQ-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
logP0.22ALOGPS
logP1.84ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity70.89 m³·mol⁻¹ChemAxon
Polarizability27.66 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240567  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093766  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86233079  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available