NP-MRD: Showing NP-Card for Punctaporonin T (NP0331639)

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Record Information

Version

1.0

Created at

2023-05-23 20:00:42 UTC

Updated at

2024-04-19 09:48:07 UTC

NP-MRD ID

NP0331639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Punctaporonin T

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305232322002D          

 26 27  0  0  1  0            999 V2000
   -1.2132    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    2.9430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7307    3.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    3.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    2.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6892    1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    2.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3277    1.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    1.9873    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  END


  Mrv1652305232322002D          

 26 27  0  0  1  0            999 V2000
   -1.2132    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    2.9430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7307    3.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    3.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    2.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6892    1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    2.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3277    1.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    1.9873    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC(C)(C)[C@]1(O)CC\C(C)=C\[C@@H](OC(=O)CCC(O)=O)\C=C2\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O6/c1-12-6-7-19(24)15(10-18(19,2)3)13(11-20)9-14(8-12)25-17(23)5-4-16(21)22/h8-9,11,14-15,24H,4-7,10H2,1-3H3,(H,21,22)/b12-8+,13-9-/t14-,15-,19+/m1/s1

> <INCHI_KEY>
XZWLEPAAELIWNZ-FQXSBCEQSA-N

> <FORMULA>
C19H26O6

> <MOLECULAR_WEIGHT>
350.411

> <EXACT_MASS>
350.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00476110676324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1R,2E,4R,5E,9S)-2-formyl-9-hydroxy-6,10,10-trimethylbicyclo[7.2.0]undeca-2,5-dien-4-yl]oxy}-4-oxobutanoic acid

> <JCHEM_LOGP>
1.6041905833333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.180905399746095

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.091520203935427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1570719781665293

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999998

> <JCHEM_REFRACTIVITY>
92.1741

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1R,2E,4R,5E,9S)-2-formyl-9-hydroxy-6,10,10-trimethylbicyclo[7.2.0]undeca-2,5-dien-4-yl]oxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.265   6.743   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.997   5.226   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.514   4.959   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.481   5.494   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.364   6.755   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.289   6.827   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.736   7.354   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.506   6.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.517   4.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.954   5.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.686   3.977   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.020   3.207   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.354   3.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.687   3.207   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.021   3.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.355   3.207   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.688   3.977   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.355   1.667   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.354   5.517   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.506   2.987   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.966   2.987   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.440   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.077   1.273   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.213   3.977   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      -0.612   2.489   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      -1.730   3.710   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   26                                             
CONECT    3    2                                                            
CONECT    4    2    5    6   24                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13                                                            
CONECT   20   11   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21    4   25   26                                             
CONECT   25   24                                                            
CONECT   26   24    2                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₆

Average Mass

350.4110 Da

Monoisotopic Mass

350.17294 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC(C)(C)[C@]1(O)CC\C(C)=C\[C@@H](OC(=O)CCC(O)=O)\C=C2\C=O

InChI Identifier

InChI=1S/C19H26O6/c1-12-6-7-19(24)15(10-18(19,2)3)13(11-20)9-14(8-12)25-17(23)5-4-16(21)22/h8-9,11,14-15,24H,4-7,10H2,1-3H3,(H,21,22)/b12-8+,13-9-/t14-,15-,19+/m1/s1

InChI Key

XZWLEPAAELIWNZ-FQXSBCEQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 176 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700.17560136 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176.07725337 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	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 Punctaporonin T (NP0331639)

MOL for NP0331639 (Punctaporonin T)

3D MOL for NP0331639 (Punctaporonin T)

3D SDF for NP0331639 (Punctaporonin T)

3D-SDF for NP0331639 (Punctaporonin T)

PDB for NP0331639 (Punctaporonin T)

3D PDB for NP0331639 (Punctaporonin T)

SMILES for NP0331639 (Punctaporonin T)

INCHI for NP0331639 (Punctaporonin T)

Structure for NP0331639 (Punctaporonin T)

3D Structure for NP0331639 (Punctaporonin T)