NP-MRD: Showing NP-Card for Urolithin b sulfate (NP0341790)

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Record Information

Version

2.0

Created at

2024-09-12 10:54:59 UTC

Updated at

2024-09-12 10:54:59 UTC

NP-MRD ID

NP0341790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Urolithin b sulfate

Description

Urolithin b sulfate belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Urolithin b sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

<string xmlns="http://www.chemspider.com/">
  Mrv1652304222013472D          

 20 22  0  0  0  0            999 V2000
   -2.6206   -2.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -2.5719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674   -2.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901   -3.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -1.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -1.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -1.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  2  0  0  0  0
  6 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OS(=O)(=O)OC1=CC=C2C(OC(=O)C3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O6S/c14-13-11-4-2-1-3-9(11)10-6-5-8(7-12(10)18-13)19-20(15,16)17/h1-7H,(H,15,16,17)

> <INCHI_KEY>
LRRVKQQFGIEMSA-UHFFFAOYSA-N

> <FORMULA>
C13H8O6S

> <MOLECULAR_WEIGHT>
292.26

> <EXACT_MASS>
292.004159152

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.59212496422751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
2.1464487733333337

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2195263716694518

> <JCHEM_PKA_STRONGEST_BASIC>
-7.050497856402056

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
68.91180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: <string xmlns="http://www.chemspider.com/">       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-20         0                                  
HETATM    1  O   UNK     0      -4.892  -5.406   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -5.969  -4.801   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -7.033  -5.432   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.955  -6.037   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.987  -3.255   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.657  -2.466   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.657  -0.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.324  -0.156   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.972  -0.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.972  -2.466   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.657  -3.236   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.676  -2.466   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.747  -3.084   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.676  -0.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.029  -0.156   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.029   1.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.676   2.172   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.657   1.384   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.657  -0.156   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.324  -3.236   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    9   14                                                  
CONECT   20   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

View in JSmol

Synonyms

Value	Source
Urolithin b sulfuric acid	Generator
Urolithin b sulphate	Generator
Urolithin b sulphuric acid	Generator
(6-oxobenzo[c]chromen-3-yl) hydrogen sulfate
urolithin B-3-sulfate

Chemical Formula

C₁₃H₈O₆S

Average Mass

292.2600 Da

Monoisotopic Mass

292.00416 Da

IUPAC Name

{6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid

Traditional Name

{6-oxobenzo[c]chromen-3-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1=CC=C2C(OC(=O)C3=CC=CC=C23)=C1

InChI Identifier

InChI=1S/C13H8O6S/c14-13-11-4-2-1-3-9(11)10-6-5-8(7-12(10)18-13)19-20(15,16)17/h1-7H,(H,15,16,17)

InChI Key

LRRVKQQFGIEMSA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Isocoumarin
Benzopyran
Arylsulfate
2-benzopyran
1-benzopyran
Pyranone
Pyran
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Sulfate-ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.54	ALOGPS
logP	2.15	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.91 m³·mol⁻¹	ChemAxon
Polarizability	26.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240569

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093768

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14797214

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Urolithin b sulfate (NP0341790)

MOL for NP0341790 (Urolithin b sulfate)

3D MOL for NP0341790 (Urolithin b sulfate)

3D SDF for NP0341790 (Urolithin b sulfate)

3D-SDF for NP0341790 (Urolithin b sulfate)

PDB for NP0341790 (Urolithin b sulfate)

3D PDB for NP0341790 (Urolithin b sulfate)

SMILES for NP0341790 (Urolithin b sulfate)

INCHI for NP0341790 (Urolithin b sulfate)

Structure for NP0341790 (Urolithin b sulfate)

3D Structure for NP0341790 (Urolithin b sulfate)