NP-MRD: Showing NP-Card for 2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid (NP0160402)

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Record Information

Version

2.0

Created at

2022-09-02 18:21:05 UTC

Updated at

2022-09-02 18:21:05 UTC

NP-MRD ID

NP0160402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid

Description

2,3,4-Tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid is found in Filago congesta. 2,3,4-Tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161502402D          

 56 58  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -7.0125    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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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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 15 22  1  0  0  0  0
  9 23  1  0  0  0  0
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 54 56  1  0  0  0  0
M  END

     RDKit          3D

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 22 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  1
 30 75  1  0
 31 76  1  0
 33 77  1  0
 34 78  1  0
 36 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  6
 44 83  1  0
 45 84  1  0
 47 85  1  0
 48 86  1  0
 50 87  1  0
 52 88  1  0
 53 89  1  0
 56 90  1  0
 11 65  1  0
M  END


  Mrv1533004161502402D          

 56 58  0  0  0  0            999 V2000
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    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    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
    5.0013   -7.0125    0.0000 C   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   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    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
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    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
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    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   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -5.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 39  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 43 50  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CC(=O)OC(C(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H34O19/c1-18(38)14-31(48)56-35(37(51)52)33(54-29(46)12-6-20-3-9-23(40)26(43)16-20)32(53-28(45)11-5-19-2-8-22(39)25(42)15-19)34(36(49)50)55-30(47)13-7-21-4-10-24(41)27(44)17-21/h2-13,15-18,32-35,38-44H,14H2,1H3,(H,49,50)(H,51,52)

> <INCHI_KEY>
FJCOTRVRFQSFDP-UHFFFAOYSA-N

> <FORMULA>
C37H34O19

> <MOLECULAR_WEIGHT>
782.66

> <EXACT_MASS>
782.169428875

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
74.51912123625732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.468275576666666

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4668844047488325

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.813168747540251

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283761281039237

> <JCHEM_POLAR_SURFACE_AREA>
321.41

> <JCHEM_REFRACTIVITY>
188.6988000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668 -22.330   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003 -17.710   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.136 -10.619   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000 -15.400   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   54                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15                                                       
CONECT   23    9   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   23   38   51                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43                                                       
CONECT   51   37   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54    8   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

View in JSmol

Synonyms

Value	Source
2,3,4-Tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioate	Generator

Chemical Formula

C₃₇H₃₄O₁₉

Average Mass

782.6600 Da

Monoisotopic Mass

782.16943 Da

IUPAC Name

2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid

Traditional Name

2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid

CAS Registry Number

Not Available

SMILES

CC(O)CC(=O)OC(C(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C37H34O19/c1-18(38)14-31(48)56-35(37(51)52)33(54-29(46)12-6-20-3-9-23(40)26(43)16-20)32(53-28(45)11-5-19-2-8-22(39)25(42)15-19)34(36(49)50)55-30(47)13-7-21-4-10-24(41)27(44)17-21/h2-13,15-18,32-35,38-44H,14H2,1H3,(H,49,50)(H,51,52)

InChI Key

FJCOTRVRFQSFDP-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
Filago congesta	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Glucuronic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Hydroxy acid
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	3.59	ALOGPS
logP	4.47	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	321.41 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	188.7 m³·mol⁻¹	ChemAxon
Polarizability	74.52 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	Yes	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

72760007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid (NP0160402)

MOL for NP0160402 (2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid)

3D MOL for NP0160402 (2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid)

3D SDF for NP0160402 (2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid)

3D-SDF for NP0160402 (2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid)

PDB for NP0160402 (2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid)

3D PDB for NP0160402 (2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid)

SMILES for NP0160402 (2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid)

INCHI for NP0160402 (2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid)

Structure for NP0160402 (2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid)

3D Structure for NP0160402 (2,3,4-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-[(3-hydroxybutanoyl)oxy]hexanedioic acid)