NP-MRD: Showing NP-Card for Rubellin F (NP0006422)

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Record Information

Version

2.0

Created at

2020-12-09 03:26:32 UTC

Updated at

2021-07-15 16:54:45 UTC

NP-MRD ID

NP0006422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubellin F

Provided By

NPAtlas

Description

Rubellin F belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Rubellin F is found in Ramularia collo-cygni. Based on a literature review very few articles have been published on Rubellin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118273D          

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M  END


  Mrv1652306242118273D          

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    2.1946    0.5461   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    0.3698   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    1.2470   -1.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6940    2.8001    0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    2.2692    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    3.5380    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0148    2.7418    2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7801   -0.7791    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0598   -1.7311   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1639   -3.5133    3.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -2.2604    4.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    0.2897    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146    1.3926    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -1.8286   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -0.9969   -2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3535    2.1164   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    1.8152   -3.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    1.7615   -4.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.0832   -3.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -0.2122   -4.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    1.4587   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -1.0853   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3599    4.7941    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1437   -0.0927   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 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
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 10 40  2  0  0  0  0
 40  2  1  0  0  0  0
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 37 31  1  0  0  0  0
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  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
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 40 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C(C([H])=C1[C@]([H])(O[H])[C@]12C([H])([H])C3=C([H])C(O[H])=C4C(=O)C5=C(O[H])C([H])=C([H])C([H])=C5C(=O)C4=C3[C@@]1([H])C([H])=C([H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O10/c1-11-7-14(22(29(39)40)18(33)8-11)27(37)30-10-12-9-19(34)23-24(20(12)15(30)5-6-17(32)28(30)38)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,17,27-28,31-34,37-38H,10H2,1H3,(H,39,40)/t15-,17-,27+,28-,30+/m1/s1

> <INCHI_KEY>
XQLAAGXBBHMPDD-LXRBGTOHSA-N

> <FORMULA>
C30H24O10

> <MOLECULAR_WEIGHT>
544.512

> <EXACT_MASS>
544.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
54.05626952839015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-[(S)-hydroxy[(3R,6R,7S,8S)-6,7,12,16-tetrahydroxy-14,21-dioxopentacyclo[11.8.0.0^{2,10}.0^{3,8}.0^{15,20}]henicosa-1,4,10,12,15(20),16,18-heptaen-8-yl]methyl]-4-methylbenzoic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
4.427936848

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.903954117989154

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6041336699604773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3170837564057862

> <JCHEM_POLAR_SURFACE_AREA>
192.81999999999996

> <JCHEM_REFRACTIVITY>
143.14149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-[(S)-hydroxy[(3R,6R,7S,8S)-6,7,12,16-tetrahydroxy-14,21-dioxopentacyclo[11.8.0.0^{2,10}.0^{3,8}.0^{15,20}]henicosa-1,4,10,12,15(20),16,18-heptaen-8-yl]methyl]-4-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 69  0  0  0  0  0  0  0  0999 V2000
   -6.1594   -1.4025    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7733   -1.6986    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5307    0.1872    0.2510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1759    1.4670    0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    0.3381   -1.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7362   -0.9789   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1946    0.5461   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    0.3698   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    1.2470   -1.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2062    1.5509   -2.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    1.5211   -3.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6940    2.8001    0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    2.2692    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    3.5380    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430    3.7779    2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    2.7418    2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    1.4689    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    0.3743    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    1.1821    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -0.1661    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -1.0379    1.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -0.7791    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0598   -1.7311   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9640   -1.8911    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2604    4.3273    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4667    0.4014    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.0927   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
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 17 18  1  0
 17 19  2  0
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 20 21  2  0
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 24 25  1  0
 25 26  1  0
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 27 28  1  0
 20 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
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 34 35  1  0
 35 36  1  0
 35 37  2  0
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 40  2  1  0
 22 13  1  0
 37 31  1  0
 27 13  1  0
 21 15  1  0
 38 19  1  0
  1 41  1  0
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  1 43  1  0
  3 44  1  0
  5 45  1  0
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 11 47  1  1
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 25 56  1  6
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 27 58  1  1
 28 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 36 63  1  0
 40 64  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  C   UNK     0      -6.159  -1.403   0.262  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.804  -1.581   0.864  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.454  -2.373   1.874  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.136  -2.418   2.381  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.939  -3.293   3.417  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.142  -1.635   1.849  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.773  -1.699   2.394  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.161  -0.980   1.920  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.438  -2.514   3.418  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.474  -0.786   0.777  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.531   0.187   0.251  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.176   1.467   0.584  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.329   0.338  -1.240  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.736  -0.979  -1.781  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.646  -0.935  -1.236  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.519  -1.969  -0.989  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.736  -1.720  -0.330  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.575  -2.819  -0.110  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.074  -0.476   0.070  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.195   0.546  -0.185  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.971   0.370  -0.838  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.090   1.247  -1.331  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.206   1.551  -2.758  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.688   1.521  -3.700  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.085   1.192  -3.505  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.473   0.153  -4.401  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.434   0.730  -2.114  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.186  -0.471  -2.366  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.492   1.905   0.266  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.694   2.800   0.023  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.720   2.269   1.001  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.986   3.538   1.440  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.143   3.778   2.130  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.015   2.742   2.370  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.755   1.469   1.934  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.610   0.374   2.157  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.605   1.182   1.232  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.306  -0.166   0.787  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.157  -1.038   1.052  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.780  -0.779   0.323  0.00  0.00           C+0
HETATM   41  H   UNK     0      -6.060  -1.731  -0.813  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.964  -1.891   0.805  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.301  -0.269   0.240  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.220  -3.016   2.336  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.164  -3.513   3.930  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.269  -2.260   4.086  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.567   0.290   0.719  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.515   1.393   1.519  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.316  -1.829  -1.294  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.724  -0.997  -2.845  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.313  -2.976  -1.285  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.415  -2.793   0.352  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.354   2.116  -0.720  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.236   1.815  -3.065  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.410   1.762  -4.763  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.695   2.083  -3.825  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.709  -0.212  -4.895  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.152   1.459  -1.730  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.710  -1.085  -2.955  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.260   4.327   1.229  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.360   4.794   2.508  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.944   2.899   2.903  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.467   0.401   2.646  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.144  -0.093  -0.423  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   40                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   45                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   46                                                       
CONECT   10    6   11   40                                                  
CONECT   11   10   12   13   47                                             
CONECT   12   11   48                                                       
CONECT   13   11   14   22   27                                             
CONECT   14   13   15   49   50                                             
CONECT   15   14   16   21                                                  
CONECT   16   15   17   51                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   52                                                       
CONECT   19   17   20   38                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   15                                                  
CONECT   22   21   23   13   53                                             
CONECT   23   22   24   54                                                  
CONECT   24   23   25   55                                                  
CONECT   25   24   26   27   56                                             
CONECT   26   25   57                                                       
CONECT   27   25   28   13   58                                             
CONECT   28   27   59                                                       
CONECT   29   20   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33   60                                                  
CONECT   33   32   34   61                                                  
CONECT   34   33   35   62                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   63                                                       
CONECT   37   35   38   31                                                  
CONECT   38   37   39   19                                                  
CONECT   39   38                                                            
CONECT   40   10    2   64                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46    9                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   36                                                            
CONECT   64   40                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

RDKit          3D

64 69  0  0  0  0  0  0  0  0999 V2000
   -6.1594   -1.4025    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042   -1.5805    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535   -2.3733    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -2.4181    2.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -3.2929    3.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -1.6348    1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -1.6986    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -0.9796    1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -2.5137    3.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -0.7860    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    0.1872    0.2510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1759    1.4670    0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    0.3381   -1.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7362   -0.9789   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.9352   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -1.9694   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   -1.7198   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -2.8194   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -0.4759    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    0.5461   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    0.3698   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    1.2470   -1.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2062    1.5509   -2.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    1.5211   -3.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    1.1921   -3.5053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4728    0.1529   -4.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    0.7299   -2.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1861   -0.4714   -2.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    1.9051    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940    2.8001    0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    2.2692    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    3.5380    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430    3.7779    2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    2.7418    2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    1.4689    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    0.3743    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    1.1821    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -0.1661    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -1.0379    1.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -0.7791    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0598   -1.7311   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9640   -1.8911    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010   -0.2691    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198   -3.0156    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -3.5133    3.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -2.2604    4.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    0.2897    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146    1.3926    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -1.8286   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -0.9969   -2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -2.9760   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153   -2.7926    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    2.1164   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    1.8152   -3.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    1.7615   -4.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.0832   -3.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -0.2122   -4.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    1.4587   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -1.0853   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    4.3273    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599    4.7941    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9439    2.8989    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    0.4014    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.0927   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 20 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 10 40  2  0
 40  2  1  0
 22 13  1  0
 37 31  1  0
 27 13  1  0
 21 15  1  0
 38 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  5 45  1  0
  9 46  1  0
 11 47  1  1
 12 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 18 52  1  0
 22 53  1  1
 23 54  1  0
 24 55  1  0
 25 56  1  6
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 27 58  1  1
 28 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 36 63  1  0
 40 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Hydroxy-6-[(S)-hydroxy[(3R,6R,7S,8S)-6,7,12,16-tetrahydroxy-14,21-dioxopentacyclo[11.8.0.0,.0,.0,]henicosa-1,4,10,12,15(20),16,18-heptaen-8-yl]methyl]-4-methylbenzoate	Generator

Chemical Formula

C₃₀H₂₄O₁₀

Average Mass

544.5120 Da

Monoisotopic Mass

544.13695 Da

IUPAC Name

2-hydroxy-6-[(S)-hydroxy[(3R,6R,7S,8S)-6,7,12,16-tetrahydroxy-14,21-dioxopentacyclo[11.8.0.0^{2,10}.0^{3,8}.0^{15,20}]henicosa-1,4,10,12,15(20),16,18-heptaen-8-yl]methyl]-4-methylbenzoic acid

Traditional Name

2-hydroxy-6-[(S)-hydroxy[(3R,6R,7S,8S)-6,7,12,16-tetrahydroxy-14,21-dioxopentacyclo[11.8.0.0^{2,10}.0^{3,8}.0^{15,20}]henicosa-1,4,10,12,15(20),16,18-heptaen-8-yl]methyl]-4-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC([C@H](O)[C@]23CC4=CC(O)=C5C(=O)C6=C(C=CC=C6O)C(=O)C5=C4[C@H]2C=C[C@@H](O)[C@H]3O)=C(C(O)=O)C(O)=C1

InChI Identifier

InChI=1S/C30H24O10/c1-11-7-14(22(29(39)40)18(33)8-11)27(37)30-10-12-9-19(34)23-24(20(12)15(30)5-6-17(32)28(30)38)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,17,27-28,31-34,37-38H,10H2,1H3,(H,39,40)/t15-,17-,27+,28-,30+/m1/s1

InChI Key

XQLAAGXBBHMPDD-LXRBGTOHSA-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
Ramularia collo-cygni	NPAtlas	16780904

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Fluorene
Hydroxybenzoic acid
Salicylic acid
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Indane
Benzoyl
Aryl ketone
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	2.11	ALOGPS
logP	4.43	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	192.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	143.14 m³·mol⁻¹	ChemAxon
Polarizability	54.06 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

NPA002490

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436532

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583787

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rubellin F (NP0006422)

MOL for NP0006422 (Rubellin F)

3D MOL for NP0006422 (Rubellin F)

3D SDF for NP0006422 (Rubellin F)

3D-SDF for NP0006422 (Rubellin F)

PDB for NP0006422 (Rubellin F)

3D PDB for NP0006422 (Rubellin F)

SMILES for NP0006422 (Rubellin F)

INCHI for NP0006422 (Rubellin F)

Structure for NP0006422 (Rubellin F)

3D Structure for NP0006422 (Rubellin F)