NP-MRD: Showing NP-Card for Ustilaginoidin C (NP0004835)

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Record Information

Version

2.0

Created at

2020-12-09 02:14:51 UTC

Updated at

2021-07-15 16:50:18 UTC

NP-MRD ID

NP0004835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ustilaginoidin C

Provided By

NPAtlas

Description

Ustilaginoidin C is found in Ustilaginoidea virens. Based on a literature review very few articles have been published on 4,5,6-trihydroxy-2-(hydroxymethyl)-9-[4,5,6-trihydroxy-2-(hydroxymethyl)-8-oxo-8H-cyclohexa[g]chromen-9-yl]-8H-cyclohexa[g]chromen-8-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118093D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118093D          

 58 63  0  0  0  0            999 V2000
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    5.2780    0.9400    2.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -1.3240    2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -2.1974    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -3.6612    1.6879 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9411   -4.1093    0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -1.7213    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -0.4509    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -0.1204   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.2134   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1750    1.4266    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    4.8956   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    5.4088    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    2.8464    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    0.6447    3.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019   -1.6876    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -4.1371    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587   -3.8586    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233   -4.1868    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.8607   -0.9136 H   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 20  2  1  0  0  0  0
 40 21  2  0  0  0  0
 19  6  1  0  0  0  0
 40 27  1  0  0  0  0
 17  9  1  0  0  0  0
 38 30  1  0  0  0  0
  3 41  1  0  0  0  0
  5 42  1  0  0  0  0
  8 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 18 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 29 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 36 57  1  0  0  0  0
 39 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=O)C(=C2C([H])=C3OC(=C([H])C(O[H])=C3C(O[H])=C12)C([H])([H])O[H])C1=C2C([H])=C3OC(=C([H])C(O[H])=C3C(O[H])=C2C(O[H])=C([H])C1=O)C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H18O12/c29-7-9-1-13(31)25-19(39-9)3-11-21(15(33)5-17(35)23(11)27(25)37)22-12-4-20-26(14(32)2-10(8-30)40-20)28(38)24(12)18(36)6-16(22)34/h1-6,29-32,35-38H,7-8H2

> <INCHI_KEY>
FWJHQWCRXXCBSI-UHFFFAOYSA-N

> <FORMULA>
C28H18O12

> <MOLECULAR_WEIGHT>
546.44

> <EXACT_MASS>
546.07982602

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
52.76777720819258

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6-trihydroxy-2-(hydroxymethyl)-9-[4,5,6-trihydroxy-2-(hydroxymethyl)-8-oxo-8H-cyclohexa[g]chromen-9-yl]-8H-cyclohexa[g]chromen-8-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-2.3248511606666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.742840727929063

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.195292634768043

> <JCHEM_PKA_STRONGEST_BASIC>
2.907938109704059

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
151.0606

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6-trihydroxy-2-(hydroxymethyl)-9-[4,5,6-trihydroxy-2-(hydroxymethyl)-8-oxocyclohexa[g]chromen-9-yl]cyclohexa[g]chromen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 63  0  0  0  0  0  0  0  0999 V2000
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   -0.2142    0.4898   -2.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    1.5814   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    2.9078   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    3.2152   -2.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    3.8448   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    3.4920   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    4.4358    0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    2.1456    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.8096    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573    2.8138    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    0.4804    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    0.0529    2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    0.9400    2.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -1.3240    2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -2.1974    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -3.6612    1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411   -4.1093    0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -1.7213    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -0.4509    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -0.1204   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.2134   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.5602   -4.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0343   -3.0225   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346   -2.7909   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -0.8727    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067    0.4544    4.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    1.4869    3.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1816    2.0302    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    1.4266    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    4.8956   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    5.4088    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    2.8464    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    0.6447    3.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019   -1.6876    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -4.1371    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587   -3.8586    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233   -4.1868    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.8607   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 20  2  1  0
 40 21  2  0
 19  6  1  0
 40 27  1  0
 17  9  1  0
 38 30  1  0
  3 41  1  0
  5 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 18 49  1  0
 24 50  1  0
 26 51  1  0
 29 52  1  0
 32 53  1  0
 33 54  1  0
 35 55  1  0
 35 56  1  0
 36 57  1  0
 39 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       1.222   0.340  -3.952  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.188  -0.084  -3.381  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.522  -1.115  -3.954  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.656  -1.552  -3.292  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.373  -2.582  -3.856  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.071  -0.978  -2.092  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.213  -1.413  -1.420  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.943  -2.401  -1.916  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.611  -0.814  -0.208  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.731  -1.213   0.489  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.524  -2.210   0.051  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.069  -0.565   1.701  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.281   0.444   2.160  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.629   1.148   3.455  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.459   2.237   3.218  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.225   0.800   1.476  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.880   0.212   0.336  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.749   0.632  -0.346  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.355   0.053  -1.528  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.214   0.490  -2.197  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.511   1.581  -1.562  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.274   2.908  -1.797  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.632   3.215  -2.618  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.034   3.845  -1.128  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.023   3.492  -0.231  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.785   4.436   0.441  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.265   2.146   0.010  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.278   1.810   0.928  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.957   2.814   1.523  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.517   0.480   1.165  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.503   0.053   2.061  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.278   0.940   2.744  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.647  -1.324   2.213  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.857  -2.197   1.516  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.021  -3.661   1.688  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.941  -4.109   0.770  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.970  -1.721   0.709  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.758  -0.451   0.497  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.770  -0.120  -0.399  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.509   1.213  -0.656  0.00  0.00           C+0
HETATM   41  H   UNK     0      -0.200  -1.560  -4.884  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.070  -2.994  -4.722  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.034  -3.022  -2.626  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.535  -2.791  -0.695  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.945  -0.873   2.251  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.207   0.454   4.123  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.737   1.487   3.978  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.182   2.030   2.596  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.175   1.427   0.067  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.851   4.896  -1.310  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.591   5.409   0.249  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.667   2.846   2.162  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.979   0.645   3.381  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.402  -1.688   2.900  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.054  -4.137   1.520  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.359  -3.859   2.718  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.823  -4.187   1.222  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.185  -0.861  -0.914  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   42                                                       
CONECT    6    4    7   19                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   43                                                       
CONECT    9    7   10   17                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   44                                                       
CONECT   12   10   13   45                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15   46   47                                             
CONECT   15   14   48                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18    9                                                  
CONECT   18   17   19   49                                                  
CONECT   19   18   20    6                                                  
CONECT   20   19   21    2                                                  
CONECT   21   20   22   40                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   50                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   51                                                       
CONECT   27   25   28   40                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   52                                                       
CONECT   30   28   31   38                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   53                                                       
CONECT   33   31   34   54                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36   55   56                                             
CONECT   36   35   57                                                       
CONECT   37   34   38                                                       
CONECT   38   37   39   30                                                  
CONECT   39   38   40   58                                                  
CONECT   40   39   21   27                                                  
CONECT   41    3                                                            
CONECT   42    5                                                            
CONECT   43    8                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   18                                                            
CONECT   50   24                                                            
CONECT   51   26                                                            
CONECT   52   29                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   35                                                            
CONECT   56   35                                                            
CONECT   57   36                                                            
CONECT   58   39                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

RDKit          3D

58 63  0  0  0  0  0  0  0  0999 V2000
    1.2223    0.3400   -3.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.0836   -3.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.1149   -3.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -1.5518   -3.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -2.5823   -3.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.9775   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -1.4125   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -2.4015   -1.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -0.8143   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305   -1.2129    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244   -2.2100    0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687   -0.5646    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809    0.4442    2.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    1.1477    3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    2.2370    3.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    0.7996    1.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797    0.2124    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    0.6319   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    0.0525   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142    0.4898   -2.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    1.5814   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    2.9078   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    3.2152   -2.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    3.8448   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    3.4920   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    4.4358    0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    2.1456    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.8096    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573    2.8138    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    0.4804    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    0.0529    2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    0.9400    2.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -1.3240    2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -2.1974    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -3.6612    1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411   -4.1093    0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -1.7213    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -0.4509    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -0.1204   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.2134   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.5602   -4.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -2.9939   -4.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -3.0225   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346   -2.7909   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -0.8727    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067    0.4544    4.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    1.4869    3.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1816    2.0302    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    1.4266    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    4.8956   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    5.4088    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    2.8464    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    0.6447    3.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019   -1.6876    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -4.1371    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587   -3.8586    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233   -4.1868    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.8607   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 20  2  1  0
 40 21  2  0
 19  6  1  0
 40 27  1  0
 17  9  1  0
 38 30  1  0
  3 41  1  0
  5 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 18 49  1  0
 24 50  1  0
 26 51  1  0
 29 52  1  0
 32 53  1  0
 33 54  1  0
 35 55  1  0
 35 56  1  0
 36 57  1  0
 39 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₁₈O₁₂

Average Mass

546.4400 Da

Monoisotopic Mass

546.07983 Da

IUPAC Name

4,5,6-trihydroxy-2-(hydroxymethyl)-9-[4,5,6-trihydroxy-2-(hydroxymethyl)-8-oxo-8H-cyclohexa[g]chromen-9-yl]-8H-cyclohexa[g]chromen-8-one

Traditional Name

4,5,6-trihydroxy-2-(hydroxymethyl)-9-[4,5,6-trihydroxy-2-(hydroxymethyl)-8-oxocyclohexa[g]chromen-9-yl]cyclohexa[g]chromen-8-one

CAS Registry Number

Not Available

SMILES

OCC1=CC(O)=C2C(O)=C3C(O)=CC(=O)C(=C3C=C2O1)C1=C2C=C3OC(CO)=CC(O)=C3C(O)=C2C(O)=CC1=O

InChI Identifier

InChI=1S/C28H18O12/c29-7-9-1-13(31)25-19(39-9)3-11-21(15(33)5-17(35)23(11)27(25)37)22-12-4-20-26(14(32)2-10(8-30)40-20)28(38)24(12)18(36)6-16(22)34/h1-6,29-32,35-38H,7-8H2

InChI Key

FWJHQWCRXXCBSI-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ustilaginoidea virens	NPAtlas	14098930

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	0.13	ALOGPS
logP	-2.3	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.2	ChemAxon
pKa (Strongest Basic)	2.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	151.06 m³·mol⁻¹	ChemAxon
Polarizability	52.77 Å³	ChemAxon
Number of Rings	6	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

NPAtlas ID

NPA019936

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435141

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135798379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ustilaginoidin C (NP0004835)

MOL for NP0004835 (Ustilaginoidin C)

3D MOL for NP0004835 (Ustilaginoidin C)

3D SDF for NP0004835 (Ustilaginoidin C)

3D-SDF for NP0004835 (Ustilaginoidin C)

PDB for NP0004835 (Ustilaginoidin C)

3D PDB for NP0004835 (Ustilaginoidin C)

SMILES for NP0004835 (Ustilaginoidin C)

INCHI for NP0004835 (Ustilaginoidin C)

Structure for NP0004835 (Ustilaginoidin C)

3D Structure for NP0004835 (Ustilaginoidin C)