Np mrd loader

Showing NP-Card for Bergaptol sulfate (NP0334471)

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Record Information
Version2.0
Created at2024-09-09 23:49:30 UTC
Updated at2024-09-09 23:49:30 UTC
NP-MRD IDNP0334471
Secondary Accession NumbersNone
Natural Product Identification
Common NameBergaptol sulfate
DescriptionNULL
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334471 (Bergaptol sulfate)


  Mrv1652310081920382D          

 19 21  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  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
    0.7145    1.2375    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
    1.4289    2.4750    0.0000 C   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
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  2  0  0  0  0
 16  4  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
Download

3D MOL for NP0334471 (Bergaptol sulfate)

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3D SDF for NP0334471 (Bergaptol sulfate)

  Mrv1652310081920382D          

 19 21  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  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
    0.7145    1.2375    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
    1.4289    2.4750    0.0000 C   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
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  2  0  0  0  0
 16  4  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334471

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C11H6O7S/c12-10-2-1-6-9(17-10)5-8-7(3-4-16-8)11(6)18-19(13,14)15/h1-5H,(H,13,14,15)

> <INCHI_KEY>
MUJRAVJMPBKDAH-UHFFFAOYSA-N

> <FORMULA>
C11H6O7S

> <MOLECULAR_WEIGHT>
282.22

> <EXACT_MASS>
281.983423707

$$$$

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3D-SDF for NP0334471 (Bergaptol sulfate)
Download
PDB for NP0334471 (Bergaptol sulfate)
HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.466   4.326   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.371   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.104   8.264   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.564   5.596   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.466   1.834   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       1.334   6.930   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1   10                                                       
CONECT    3    4    7                                                       
CONECT    4    3   16                                                       
CONECT    5    8    9                                                       
CONECT    6    1    9   11                                                  
CONECT    7    3    8   11                                                  
CONECT    8    5    7   16                                                  
CONECT    9    5    6   17                                                  
CONECT   10    2   12   17                                                  
CONECT   11    6    7   18                                                  
CONECT   12   10                                                            
CONECT   13   19                                                            
CONECT   14   19                                                            
CONECT   15   19                                                            
CONECT   16    4    8                                                       
CONECT   17    9   10                                                       
CONECT   18   11   19                                                       
CONECT   19   13   14   15   18                                             
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

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3D PDB for NP0334471 (Bergaptol sulfate)
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SMILES for NP0334471 (Bergaptol sulfate)
OS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O2
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INCHI for NP0334471 (Bergaptol sulfate)
InChI=1S/C11H6O7S/c12-10-2-1-6-9(17-10)5-8-7(3-4-16-8)11(6)18-19(13,14)15/h1-5H,(H,13,14,15)
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View in JSmol
Synonyms
ValueSource
Bergaptol sulfuric acidGenerator
Bergaptol sulphateGenerator
Bergaptol sulphuric acidGenerator
{7-oxo-7H-furo[3,2-g]chromen-4-yl}oxidanesulfonateGenerator
{7-oxo-7H-furo[3,2-g]chromen-4-yl}oxidanesulphonateGenerator
{7-oxo-7H-furo[3,2-g]chromen-4-yl}oxidanesulphonic acidGenerator
Chemical FormulaC11H6O7S
Average Mass282.2200 Da
Monoisotopic Mass281.98342 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC1=C2C=COC2=CC2=C1C=CC(=O)O2
InChI Identifier
InChI=1S/C11H6O7S/c12-10-2-1-6-9(17-10)5-8-7(3-4-16-8)11(6)18-19(13,14)15/h1-5H,(H,13,14,15)
InChI KeyMUJRAVJMPBKDAH-UHFFFAOYSA-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 psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCoumarins and derivatives  
Sub ClassFuranocoumarins  
Direct ParentPsoralens  
Alternative Parents
Substituents
  • Psoralen
    • 

  • Benzopyran
    • 

  • Arylsulfate
    • 

  • 1-benzopyran
    • 

  • Benzofuran
    • 

  • Pyranone
    • 

  • Pyran
    • 

  • Sulfuric acid monoester
    • 

  • Benzenoid
    • 

  • Sulfuric acid ester
    • 

  • Sulfate-ester
    • 

  • Furan
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Heteroaromatic compound
    • 

  • Lactone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • 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
HMDB IDHMDB0240482  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093671  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102520045  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available