NP-MRD: Showing NP-Card for Talarophenol sulfate (NP0331179)

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Record Information

Version

2.0

Created at

2022-11-21 22:46:45 UTC

Updated at

2024-09-03 04:14:49 UTC

NP-MRD ID

NP0331179

Natural Product DOI

https://doi.org/10.57994/0056

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talarophenol sulfate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311212223462D          

 29 30  0  0  0  0            999 V2000
   -0.1715    4.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    3.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    0.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -0.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    0.9570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8859   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -3.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
M  CHG  1  15  -1
M  END


  Mrv1652311212223462D          

 29 30  0  0  0  0            999 V2000
   -0.1715    4.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    3.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    0.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -0.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    0.9570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8859   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -3.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_ID>
NP0331179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=S(=O)=O.COC1=CC=C(C=C1)C1=CC([O-])=C(C(OC)=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O5.O3S/c1-24-15-9-5-12(6-10-15)16-11-17(22)18(20(25-2)19(16)23)13-3-7-14(21)8-4-13;1-4(2)3/h3-11,21-23H,1-2H3;/p-1

> <INCHI_KEY>
LZXNTVDWVYGVFV-UHFFFAOYSA-M

> <FORMULA>
C20H17O8S

> <MOLECULAR_WEIGHT>
417.41

> <EXACT_MASS>
417.064962261

$$$$

HEADER    PROTEIN                                 21-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-22         0                                  
HETATM    1  O   UNK     0      -0.320   7.946   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.320   6.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.014   5.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.014   4.096   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.654   5.636   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.654   4.096   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.320   3.326   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.320   1.786   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.014   1.016   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.347   1.786   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.681   1.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.014  -0.524   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.347  -1.294   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.654   1.016   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.987   1.786   0.000  0.00  0.00           O-1
HETATM   16  C   UNK     0      -1.654  -0.524   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.320  -1.294   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.320  -2.834   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.014  -3.604   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.014  -5.144   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.320  -5.914   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.320  -7.454   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.014  -8.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.654  -5.144   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.654  -3.604   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.291   1.334   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       8.521  -0.000   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0       9.291  -1.334   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.981  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    4    8                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   18                                                       
CONECT   26   27                                                            
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₇O₈S

Average Mass

417.4100 Da

Monoisotopic Mass

417.06496 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O=S(=O)=O.COC1=CC=C(C=C1)C1=CC([O-])=C(C(OC)=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C20H18O5.O3S/c1-24-15-9-5-12(6-10-15)16-11-17(22)18(20(25-2)19(16)23)13-3-7-14(21)8-4-13;1-4(2)3/h3-11,21-23H,1-2H3;/p-1

InChI Key

LZXNTVDWVYGVFV-UHFFFAOYSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Talarophenol sulfate (NP0331179)

MOL for NP0331179 (Talarophenol sulfate)

3D MOL for NP0331179 (Talarophenol sulfate)

3D SDF for NP0331179 (Talarophenol sulfate)

3D-SDF for NP0331179 (Talarophenol sulfate)

PDB for NP0331179 (Talarophenol sulfate)

3D PDB for NP0331179 (Talarophenol sulfate)

SMILES for NP0331179 (Talarophenol sulfate)

INCHI for NP0331179 (Talarophenol sulfate)

Structure for NP0331179 (Talarophenol sulfate)

3D Structure for NP0331179 (Talarophenol sulfate)