NP-MRD: Showing NP-Card for [(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid (NP0314832)

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Record Information

Version

2.0

Created at

2022-09-11 13:08:47 UTC

Updated at

2022-09-11 13:08:48 UTC

NP-MRD ID

NP0314832

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid

Description

2-[(9S)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9,10-dihydroanthracen-9-yl]acetic acid belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. [(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid is found in Rubus ulmifolius. Based on a literature review very few articles have been published on 2-[(9S)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9,10-dihydroanthracen-9-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112215082D          

 26 28  0  0  1  0            999 V2000
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 26  1  0  0  0  0
  5 26  1  0  0  0  0
M  END

     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.7677   -3.5996   -1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -2.7507   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -3.2132   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -1.2565   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -0.4961   -0.6067 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5129   -0.6145    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -0.1865    1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -0.4307    2.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -1.0914    3.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -1.3494    4.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -1.4897    2.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -2.1598    3.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -1.2779    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -1.6800    0.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.7290    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    1.1404    1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570    1.1834   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    2.2438   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210    2.6333    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.8822   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    3.9431   -2.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164    2.4613   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    3.0861   -3.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    1.3911   -2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    1.0590   -3.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    0.7430   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -3.8930    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -1.2033   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.0340   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -1.2153   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -0.0843    3.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -1.0344    5.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -2.3596    4.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -2.1610    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    3.3973   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    4.3695   -3.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    2.7630   -4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    0.5556   -3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26  5  1  0
 13  6  1  0
 26 17  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  8 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 19 35  1  0
 21 36  1  0
 23 37  1  0
 25 38  1  0
M  END


  Mrv1652309112215082D          

 26 28  0  0  1  0            999 V2000
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 26  1  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314832

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C[C@H]1C2=C(C=C(O)C(O)=C2O)C(=O)C2=C(O)C(O)=C(O)C(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O10/c17-5-1-4-7(12(22)11(5)21)3(2-6(18)19)8-9(10(4)20)14(24)16(26)15(25)13(8)23/h1,3,17,21-26H,2H2,(H,18,19)/t3-/m0/s1

> <INCHI_KEY>
NHBQIPMDOPZAKE-VKHMYHEASA-N

> <FORMULA>
C16H12O10

> <MOLECULAR_WEIGHT>
364.262

> <EXACT_MASS>
364.043046586

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.08181617949182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(9S)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9,10-dihydroanthracen-9-yl]acetic acid

> <JCHEM_LOGP>
1.4875358089999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.123992874449184

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8134486853800853

> <JCHEM_PKA_STRONGEST_BASIC>
-5.58336331578399

> <JCHEM_POLAR_SURFACE_AREA>
195.97999999999996

> <JCHEM_REFRACTIVITY>
84.994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(9S)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9H-anthracen-9-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.574   3.556   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13                                                            
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17    5                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
2-[(9S)-1,2,3,4,6,7,8-Heptahydroxy-10-oxo-9,10-dihydroanthracen-9-yl]acetate	Generator

Chemical Formula

C₁₆H₁₂O₁₀

Average Mass

364.2620 Da

Monoisotopic Mass

364.04305 Da

IUPAC Name

2-[(9S)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9,10-dihydroanthracen-9-yl]acetic acid

Traditional Name

[(9S)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9H-anthracen-9-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C[C@H]1C2=C(C=C(O)C(O)=C2O)C(=O)C2=C(O)C(O)=C(O)C(O)=C12

InChI Identifier

InChI=1S/C16H12O10/c17-5-1-4-7(12(22)11(5)21)3(2-6(18)19)8-9(10(4)20)14(24)16(26)15(25)13(8)23/h1,3,17,21-26H,2H2,(H,18,19)/t3-/m0/s1

InChI Key

NHBQIPMDOPZAKE-VKHMYHEASA-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
Rubus ulmifolius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	1.49	ChemAxon
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	195.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.99 m³·mol⁻¹	ChemAxon
Polarizability	32.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

163047421

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid (NP0314832)

MOL for NP0314832 ([(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid)

3D MOL for NP0314832 ([(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid)

3D SDF for NP0314832 ([(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid)

3D-SDF for NP0314832 ([(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid)

PDB for NP0314832 ([(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid)

3D PDB for NP0314832 ([(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid)

SMILES for NP0314832 ([(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid)

INCHI for NP0314832 ([(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid)

Structure for NP0314832 ([(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid)

3D Structure for NP0314832 ([(9s)-1,2,3,4,6,7,8-heptahydroxy-10-oxo-9h-anthracen-9-yl]acetic acid)