NP-MRD: Showing NP-Card for Triorsellinaldehyde (NP0333771)

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Record Information

Version

2.0

Created at

2024-08-28 21:45:14 UTC

Updated at

2024-09-16 20:05:04 UTC

NP-MRD ID

NP0333771

Natural Product DOI

https://doi.org/10.57994/3250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triorsellinaldehyde

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05132300172D          

 32 34  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -8.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -6.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
  4  5  1  0  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 32  2  0  0  0  0
M  END


  Mrv2104 05132300172D          

 32 34  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -8.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -6.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
  4  5  1  0  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C1=C(O)C(CC2=C(O)C(CC3=C(O)C=C(C)C=C3O)=C(O)C=C2C)=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O7/c1-11-4-19(26)15(20(27)5-11)9-17-21(28)6-12(2)14(23(17)30)8-16-22(29)7-13(3)18(10-25)24(16)31/h4-7,10,26-31H,8-9H2,1-3H3

> <INCHI_KEY>
OENFFWNBJBNNPC-UHFFFAOYSA-N

> <FORMULA>
C24H24O7

> <MOLECULAR_WEIGHT>
424.449

> <EXACT_MASS>
424.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.178717901457105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3-[(2,6-dihydroxy-4-methylphenyl)methyl]-2,4-dihydroxy-6-methylphenyl}methyl)-2,4-dihydroxy-6-methylbenzaldehyde

> <JCHEM_LOGP>
6.238208452666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.8143391068588555

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.27150274845466

> <JCHEM_PKA_STRONGEST_BASIC>
7.807511509700356

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
119.12539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-[(2,6-dihydroxy-4-methylphenyl)methyl]-2,4-dihydroxy-6-methylphenyl}methyl)-2,4-dihydroxy-6-methylbenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAY-23         0                                  
HETATM    1  H   UNK     0       8.002  -4.620   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.431 -15.876   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.763 -11.256   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20                                                            
CONECT   22   11   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24    8   26                                                  
CONECT   26   25                                                            
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29    3   31                                                  
CONECT   31   30                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₄O₇

Average Mass

424.4490 Da

Monoisotopic Mass

424.15220 Da

IUPAC Name

3-({3-[(2,6-dihydroxy-4-methylphenyl)methyl]-2,4-dihydroxy-6-methylphenyl}methyl)-2,4-dihydroxy-6-methylbenzaldehyde

Traditional Name

3-({3-[(2,6-dihydroxy-4-methylphenyl)methyl]-2,4-dihydroxy-6-methylphenyl}methyl)-2,4-dihydroxy-6-methylbenzaldehyde

CAS Registry Number

Not Available

SMILES

[H]C(=O)C1=C(O)C(CC2=C(O)C(CC3=C(O)C=C(C)C=C3O)=C(O)C=C2C)=C(O)C=C1C

InChI Identifier

InChI=1S/C24H24O7/c1-11-4-19(26)15(20(27)5-11)9-17-21(28)6-12(2)14(23(17)30)8-16-22(29)7-13(3)18(10-25)24(16)31/h4-7,10,26-31H,8-9H2,1-3H3

InChI Key

OENFFWNBJBNNPC-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-09-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-09-09	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-09-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-09-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-09-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-09-09	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-09-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-09-09	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-08-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-08-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-08-28	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-08-28	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-08-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-08-28	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-08-28	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	crabot@usc.edu	University of Southern California	Chris Rabot	2024-08-28	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
nidulans		Not Available
nidulans		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
logP	6.24	ChemAxon
pKa (Strongest Acidic)	-7.3	ChemAxon
pKa (Strongest Basic)	7.81	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.13 m³·mol⁻¹	ChemAxon
Polarizability	43.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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References

General References

Not Available

Showing NP-Card for Triorsellinaldehyde (NP0333771)

MOL for NP0333771 (Triorsellinaldehyde)

3D MOL for NP0333771 (Triorsellinaldehyde)

3D SDF for NP0333771 (Triorsellinaldehyde)

3D-SDF for NP0333771 (Triorsellinaldehyde)

PDB for NP0333771 (Triorsellinaldehyde)

3D PDB for NP0333771 (Triorsellinaldehyde)

SMILES for NP0333771 (Triorsellinaldehyde)

INCHI for NP0333771 (Triorsellinaldehyde)

Structure for NP0333771 (Triorsellinaldehyde)

3D Structure for NP0333771 (Triorsellinaldehyde)