NP-MRD: Showing NP-Card for 1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate (NP0150223)

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Record Information

Version

2.0

Created at

2022-09-02 06:15:46 UTC

Updated at

2022-09-02 06:15:46 UTC

NP-MRD ID

NP0150223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate

Description

1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate is found in Traversia baccharoides.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022208152D          

 34 36  0  0  1  0            999 V2000
   -6.7056   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6219   -0.6115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2094    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281    2.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    0.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -1.4084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6939   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6803   -3.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
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 10 17  1  0  0  0  0
  9 18  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022208152D          

 34 36  0  0  1  0            999 V2000
   -6.7056   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1332    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0150223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)[C@H]1[C@@H]([C@@H]([C@H]1C1=CC=C(O)C(O)=C1)C(=O)OCCCC)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O8/c1-3-5-11-33-25(31)23-21(15-7-9-17(27)19(29)13-15)24(26(32)34-12-6-4-2)22(23)16-8-10-18(28)20(30)14-16/h7-10,13-14,21-24,27-30H,3-6,11-12H2,1-2H3/t21-,22-,23-,24-

> <INCHI_KEY>
DMTGQBVTAJAQDC-ZWGSZDQZSA-N

> <FORMULA>
C26H32O8

> <MOLECULAR_WEIGHT>
472.534

> <EXACT_MASS>
472.20971799

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.24260293074281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dibutyl (1R,2R,3S,4S)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.790734679333333

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.57892388977514

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.977172082591311

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289271334015091

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
125.37999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dibutyl (1R,2R,3S,4S)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.517  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.183  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.850  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.516  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.182  -1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.849  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.849   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.515  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.028  -1.141   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.258   0.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.028   1.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.258   2.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.718   2.860   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.052   4.193   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.052   1.526   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.592   1.526   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.718   0.192   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.629  -2.629   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.295  -3.399   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.295  -4.939   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.038  -2.629   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.372  -3.399   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.706  -2.629   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.039  -3.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.373  -2.629   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.116  -3.028   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.886  -4.361   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.116  -5.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.886  -7.029   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.426  -7.029   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.196  -8.362   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.196  -5.695   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.736  -5.695   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.426  -4.361   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   26                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10                                                       
CONECT   18    9   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   18    8   27                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₈

Average Mass

472.5340 Da

Monoisotopic Mass

472.20972 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)[C@H]1[C@@H]([C@@H]([C@H]1C1=CC=C(O)C(O)=C1)C(=O)OCCCC)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C26H32O8/c1-3-5-11-33-25(31)23-21(15-7-9-17(27)19(29)13-15)24(26(32)34-12-6-4-2)22(23)16-8-10-18(28)20(30)14-16/h7-10,13-14,21-24,27-30H,3-6,11-12H2,1-2H3/t21-,22-,23-,24-

InChI Key

DMTGQBVTAJAQDC-ZWGSZDQZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Traversia baccharoides	LOTUS Database	35616633

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

LOTUS database [Link]

Showing NP-Card for 1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate (NP0150223)

MOL for NP0150223 (1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D MOL for NP0150223 (1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D SDF for NP0150223 (1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D-SDF for NP0150223 (1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

PDB for NP0150223 (1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D PDB for NP0150223 (1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

SMILES for NP0150223 (1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

INCHI for NP0150223 (1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

Structure for NP0150223 (1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D Structure for NP0150223 (1,3-dibutyl (1r,2r,3s,4s)-2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate)