NP-MRD: Showing NP-Card for 3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid (NP0206180)

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Record Information

Version

2.0

Created at

2022-09-05 02:19:46 UTC

Updated at

2022-09-05 02:19:47 UTC

NP-MRD ID

NP0206180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid

Description

3-[2-(2-{[3-(2,4-Dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid is found in Halorosellinia oceanica. 3-[2-(2-{[3-(2,4-Dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503182D          

 47 48  0  0  0  0            999 V2000
   -7.2743   -4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004201503182D          

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   -4.0337   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -1.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -3.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -4.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -3.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -4.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -3.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -4.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -4.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -5.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -6.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -6.5189    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CC(=O)OC(C)CC1=CC(O)=CC(O)=C1C(=O)OC(C)CC(=O)OC(C)CC1=CC(O)=CC(O)=C1C(=O)OC(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O15/c1-15(33)6-27(40)44-16(2)7-20-11-22(34)14-25(37)30(20)32(43)47-19(5)10-28(41)45-17(3)8-21-12-23(35)13-24(36)29(21)31(42)46-18(4)9-26(38)39/h11-19,33-37H,6-10H2,1-5H3,(H,38,39)

> <INCHI_KEY>
APXPXGLEPCQMPK-UHFFFAOYSA-N

> <FORMULA>
C32H40O15

> <MOLECULAR_WEIGHT>
664.657

> <EXACT_MASS>
664.236720588

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.83256282149426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
5.120035586666665

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.209110966267007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.370889060661601

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6206834254470337

> <JCHEM_POLAR_SURFACE_AREA>
243.64999999999995

> <JCHEM_REFRACTIVITY>
162.95490000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -13.579  -7.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.570  -6.639   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -13.075  -5.184   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -11.058  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.050  -5.766   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -10.554  -4.311   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -8.538  -6.057   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.530  -4.893   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.034  -3.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.017  -5.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.009  -4.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.513  -2.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.505  -1.400   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.009   0.055   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.993  -1.691   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.489  -3.147   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.977  -3.438   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.497  -4.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.993  -5.766   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.481  -6.057   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.497  -8.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.505  -9.549   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.985  -8.676   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.977  -7.512   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.529  -6.039   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.536  -7.803   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.544  -6.639   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.040  -5.184   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.056  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.064  -5.766   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.560  -4.311   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.568  -3.147   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.064  -1.691   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.081  -3.438   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.585  -4.893   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.097  -5.184   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.577  -6.057   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.081  -7.512   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.072  -8.676   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.593  -7.803   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.097  -9.258   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.089 -10.422   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.609  -9.549   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.113 -11.004   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.626 -11.295   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.105 -12.169   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

View in JSmol

Synonyms

Value	Source
3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoate	Generator

Chemical Formula

C₃₂H₄₀O₁₅

Average Mass

664.6570 Da

Monoisotopic Mass

664.23672 Da

IUPAC Name

3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid

Traditional Name

3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)CC(=O)OC(C)CC1=CC(O)=CC(O)=C1C(=O)OC(C)CC(=O)OC(C)CC1=CC(O)=CC(O)=C1C(=O)OC(C)CC(O)=O

InChI Identifier

InChI=1S/C32H40O15/c1-15(33)6-27(40)44-16(2)7-20-11-22(34)14-25(37)30(20)32(43)47-19(5)10-28(41)45-17(3)8-21-12-23(35)13-24(36)29(21)31(42)46-18(4)9-26(38)39/h11-19,33-37H,6-10H2,1-5H3,(H,38,39)

InChI Key

APXPXGLEPCQMPK-UHFFFAOYSA-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
Halorosellinia oceanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Phenylpropane
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Hydroxy acid
Benzenoid
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	3.11	ALOGPS
logP	5.12	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	243.65 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	162.95 m³·mol⁻¹	ChemAxon
Polarizability	65.83 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73837457

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid (NP0206180)

MOL for NP0206180 (3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid)

3D MOL for NP0206180 (3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid)

3D SDF for NP0206180 (3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid)

3D-SDF for NP0206180 (3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid)

PDB for NP0206180 (3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid)

3D PDB for NP0206180 (3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid)

SMILES for NP0206180 (3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid)

INCHI for NP0206180 (3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid)

Structure for NP0206180 (3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid)

3D Structure for NP0206180 (3-[2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoyloxy]butanoic acid)