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Showing NP-Card for Catechin 7-sulfate (NP0334405)

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Record Information
Version2.0
Created at2024-09-09 23:31:45 UTC
Updated at2024-09-09 23:31:45 UTC
NP-MRD IDNP0334405
Secondary Accession NumbersNone
Natural Product Identification
Common NameCatechin 7-sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334405 (Catechin 7-sulfate)


  Mrv1652310071920452D          

 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
    0.7145   -0.4125    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
    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
    1.4289    0.0000    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  1  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
    3.5724   -1.2375    0.0000 C   0  0  2  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
    1.4289    0.8250    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   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  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 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 19  1  6  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  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
 13 26  1  1  0  0  0
 15 27  1  6  0  0  0
M  END
Download

3D MOL for NP0334405 (Catechin 7-sulfate)

Download
3D SDF for NP0334405 (Catechin 7-sulfate)

  Mrv1652310071920452D          

 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
    0.7145   -0.4125    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
    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
    1.4289    0.0000    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  1  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
    3.5724   -1.2375    0.0000 C   0  0  2  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
    1.4289    0.8250    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   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  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 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 19  1  6  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  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
 13 26  1  1  0  0  0
 15 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O9S/c16-10-2-1-7(3-12(10)18)15-13(19)6-9-11(17)4-8(5-14(9)23-15)24-25(20,21)22/h1-5,13,15-19H,6H2,(H,20,21,22)/t13-,15+/m0/s1

> <INCHI_KEY>
RTMISWLJQDWIPT-DZGCQCFKSA-N

> <FORMULA>
C15H14O9S

> <MOLECULAR_WEIGHT>
370.33

> <EXACT_MASS>
370.035853205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.02484856775959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.7182672426801425

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.85985619423921

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.298846516272172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3038269512686957

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
83.9915

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334405 (Catechin 7-sulfate)
Download
PDB for NP0334405 (Catechin 7-sulfate)
HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   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      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   1.540   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  -6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.540  -4.620   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       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       0.000  -4.620   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   12                                                       
CONECT    4    8   11                                                       
CONECT    5    8   14                                                       
CONECT    6    9   13                                                       
CONECT    7    1    3   15                                                  
CONECT    8    4    5   24                                                  
CONECT    9    6   11   14                                                  
CONECT   10    2   12   16                                                  
CONECT   11    4    9   17                                                  
CONECT   12    3   10   18                                                  
CONECT   13    6   15   19   26                                             
CONECT   14    5    9   23                                                  
CONECT   15    7   13   23   27                                             
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   25                                                            
CONECT   21   25                                                            
CONECT   22   25                                                            
CONECT   23   14   15                                                       
CONECT   24    8   25                                                       
CONECT   25   20   21   22   24                                             
CONECT   26   13                                                            
CONECT   27   15                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

Download
3D PDB for NP0334405 (Catechin 7-sulfate)
Download
SMILES for NP0334405 (Catechin 7-sulfate)
[H][C@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1
Download
INCHI for NP0334405 (Catechin 7-sulfate)
InChI=1S/C15H14O9S/c16-10-2-1-7(3-12(10)18)15-13(19)6-9-11(17)4-8(5-14(9)23-15)24-25(20,21)22/h1-5,13,15-19H,6H2,(H,20,21,22)/t13-,15+/m0/s1
Download
View in JSmol
Synonyms
ValueSource
Catechin 7-sulfuric acidGenerator
Catechin 7-sulphateGenerator
Catechin 7-sulphuric acidGenerator
[(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonateGenerator
[(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulphonateGenerator
[(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulphonic acidGenerator
(+)-Catechin 7-O-sulfateHMDB
(+)-Catechin 7-O-sulphateHMDB
(+)-Catechin 7-sulfateHMDB
(+)-Catechin 7-sulphateHMDB
(+)-Catechin monosulfateHMDB
(+)-Catechin monosulphateHMDB
(+)-Catechin sulfateHMDB
(+)-Catechin sulphateHMDB
Catechin 7-O-sulfateHMDB
Catechin 7-O-sulphateHMDB
Catechin 7-sulfateHMDB
Catechin monosulfateHMDB
Catechin monosulphateHMDB
Catechin sulfateHMDB
Catechin sulphateHMDB
Chemical FormulaC15H14O9S
Average Mass370.3300 Da
Monoisotopic Mass370.03585 Da
IUPAC Name[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid
Traditional Name[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C15H14O9S/c16-10-2-1-7(3-12(10)18)15-13(19)6-9-11(17)4-8(5-14(9)23-15)24-25(20,21)22/h1-5,13,15-19H,6H2,(H,20,21,22)/t13-,15+/m0/s1
InChI KeyRTMISWLJQDWIPT-DZGCQCFKSA-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
logP0ALOGPS
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
Polarizability34.02 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240436  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093586  
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