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Showing NP-Card for Epicatechin 5-sulfate (NP0334498)

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Record Information
Version2.0
Created at2024-09-09 23:55:55 UTC
Updated at2024-09-09 23:55:55 UTC
NP-MRD IDNP0334498
Secondary Accession NumbersNone
Natural Product Identification
Common NameEpicatechin 5-sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334498 (Epicatechin 5-sulfate)


  Mrv1652310111916392D          

 27 29  0  0  1  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  1  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  1  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  2  0  0  0  0
 25 24  1  0  0  0  0
 12 26  1  6  0  0  0
 15 27  1  6  0  0  0
M  END
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3D MOL for NP0334498 (Epicatechin 5-sulfate)

Download
3D SDF for NP0334498 (Epicatechin 5-sulfate)

  Mrv1652310111916392D          

 27 29  0  0  1  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  1  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  1  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  2  0  0  0  0
 25 24  1  0  0  0  0
 12 26  1  6  0  0  0
 15 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O9S/c16-8-4-13-9(14(5-8)24-25(20,21)22)6-12(19)15(23-13)7-1-2-10(17)11(18)3-7/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1

> <INCHI_KEY>
MWSSRHFQMROXGK-IUODEOHRSA-N

> <FORMULA>
C15H14O9S

> <MOLECULAR_WEIGHT>
370.33

> <EXACT_MASS>
370.035853205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8100535882225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.7176238683920326

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.942468537611457

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2976561601707273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3094749885014494

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
83.9915

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334498 (Epicatechin 5-sulfate)
Download
PDB for NP0334498 (Epicatechin 5-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       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.104   3.644   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.564   0.976   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       1.334   2.310   0.000  0.00  0.00           S+0
HETATM   26  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1   10                                                       
CONECT    3    7   11                                                       
CONECT    4    8   13                                                       
CONECT    5    8   14                                                       
CONECT    6    9   12                                                       
CONECT    7    1    3   15                                                  
CONECT    8    4    5   16                                                  
CONECT    9    6   13   14                                                  
CONECT   10    2   11   17                                                  
CONECT   11    3   10   18                                                  
CONECT   12    6   15   19   26                                             
CONECT   13    4    9   23                                                  
CONECT   14    5    9   24                                                  
CONECT   15    7   12   23   27                                             
CONECT   16    8                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   25                                                            
CONECT   21   25                                                            
CONECT   22   25                                                            
CONECT   23   13   15                                                       
CONECT   24   14   25                                                       
CONECT   25   20   21   22   24                                             
CONECT   26   12                                                            
CONECT   27   15                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

Download
3D PDB for NP0334498 (Epicatechin 5-sulfate)
Download
SMILES for NP0334498 (Epicatechin 5-sulfate)
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O
Download
INCHI for NP0334498 (Epicatechin 5-sulfate)
InChI=1S/C15H14O9S/c16-8-4-13-9(14(5-8)24-25(20,21)22)6-12(19)15(23-13)7-1-2-10(17)11(18)3-7/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1
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View in JSmol
Synonyms
ValueSource
Epicatechin 5-sulfuric acidGenerator
Epicatechin 5-sulphateGenerator
Epicatechin 5-sulphuric acidGenerator
[(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonateGenerator
[(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulphonateGenerator
[(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulphonic acidGenerator
Chemical FormulaC15H14O9S
Average Mass370.3300 Da
Monoisotopic Mass370.03585 Da
IUPAC Name[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid
Traditional Name[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O
InChI Identifier
InChI=1S/C15H14O9S/c16-8-4-13-9(14(5-8)24-25(20,21)22)6-12(19)15(23-13)7-1-2-10(17)11(18)3-7/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1
InChI KeyMWSSRHFQMROXGK-IUODEOHRSA-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 catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavans  
Direct ParentCatechins  
Alternative Parents
Substituents
  • Catechin
    • 

  • 3'-hydroxyflavonoid
    • 

  • 3-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Arylsulfate
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Sulfuric acid ester
    • 

  • Sulfate-ester
    • 

  • Sulfuric acid monoester
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-0.05ALOGPS
logP-0.72ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.99 m³·mol⁻¹ChemAxon
Polarizability33.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240512  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093701  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71579119  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available