NP-MRD: Showing NP-Card for Moromycin B (NP0007901)

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Record Information

Version

2.0

Created at

2020-12-09 05:27:51 UTC

Updated at

2021-07-15 16:58:52 UTC

NP-MRD ID

NP0007901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Moromycin B

Provided By

NPAtlas

Description

Moromycin B is found in Streptomyces sp. KY002. Moromycin B was first documented in 2008 (PMID: 18666798). Based on a literature review very few articles have been published on Moromycin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106053D          

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M  END

     RDKit          3D

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 38 69  1  6
 39 70  1  0
 39 71  1  0
M  END


  Mrv1652306242106053D          

 71 77  0  0  0  0            999 V2000
   -8.4445   -2.4595   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5775   -1.0369   -0.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7007   -0.1672   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807   -0.3057   -0.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7805    0.9436   -0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    1.0301    0.0642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5817    1.7970   -0.8008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9694    3.2767   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    1.6830   -0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    0.3603   -0.2703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4289    0.2792    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -0.1305    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.2132    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.1045    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.5163   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    0.6010   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8506    0.8690   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    1.2465   -2.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.7979   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    1.1273   -2.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424    1.0539   -2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689    0.6499   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    0.3119    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    0.3753   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    0.0181    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -0.3653    2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486   -0.0257    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677    0.3954    2.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629   -0.8665    1.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6249   -0.7637    0.3072 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4315   -1.9319   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9566   -0.7533    0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3811    0.5099   -0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6284   -0.2344    0.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.4808   -1.1179    2.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6634   -0.4009    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2780    1.3016   -2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563   -0.6001    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475   -1.9253    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0994   -1.0541    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  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
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 18 19  2  0  0  0  0
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 22 23  2  0  0  0  0
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 31 32  1  0  0  0  0
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 31 34  1  0  0  0  0
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 40  2  1  0  0  0  0
 38  4  1  0  0  0  0
 36  6  1  0  0  0  0
 16 11  1  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  0  0  0  0
 34 23  1  0  0  0  0
  1 42  1  0  0  0  0
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  4 46  1  6  0  0  0
  6 47  1  1  0  0  0
  7 48  1  6  0  0  0
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  8 51  1  0  0  0  0
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 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C([H])C([H])=C4C(C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C4([H])[H])=C3C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]2([H])O[C@]3([H])O[C@]([H])(C(=O)C([H])([H])[C@]3([H])O[C@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H30O10/c1-12-18(32)8-22-30(39-12)41-29-13(2)38-20(9-21(29)40-22)15-6-7-17-25(26(15)34)28(36)16-5-4-14-10-31(3,37)11-19(33)23(14)24(16)27(17)35/h4-7,12-13,20-22,29-30,34,37H,8-11H2,1-3H3/t12-,13+,20+,21+,22-,29+,30-,31+/m0/s1

> <INCHI_KEY>
IVVLBSCKLIYBCU-GEMPFEMJSA-N

> <FORMULA>
C31H30O10

> <MOLECULAR_WEIGHT>
562.571

> <EXACT_MASS>
562.183897166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.0316732837963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-3,8-dihydroxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.3707814776666667

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.875305566729832

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.397945427316756

> <JCHEM_PKA_STRONGEST_BASIC>
-2.940513730155967

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
143.28639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 77  0  0  0  0  0  0  0  0999 V2000
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   -8.5775   -1.0369   -0.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7007   -0.1672   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807   -0.3057   -0.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7805    0.9436   -0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    1.0301    0.0642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5817    1.7970   -0.8008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9694    3.2767   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3563   -0.6001    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475   -1.9253    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456   -2.5316   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172   -2.5919   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0973   -1.5972   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547    0.1870    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    0.4391   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032    1.4170    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    0.4883    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -1.2448    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -1.0286   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -2.0555    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137    0.6030    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994   -1.0541    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  9 10  1  0
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 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
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 28 30  1  0
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 31 32  1  0
 31 33  1  1
 31 34  1  0
 10 35  1  0
 35 36  1  0
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 37 38  1  0
 38 39  1  0
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 34 23  1  0
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 34 65  1  0
 35 66  1  0
 35 67  1  0
 36 68  1  6
 38 69  1  6
 39 70  1  0
 39 71  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      -8.444  -2.459  -0.650  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.578  -1.037  -0.182  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.701  -0.167  -0.779  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.381  -0.306  -0.439  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.781   0.944  -0.552  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.543   1.030   0.064  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.582   1.797  -0.801  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.969   3.277  -0.661  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.278   1.683  -0.411  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.861   0.360  -0.270  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.429   0.279   0.001  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.007  -0.131   1.238  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.355  -0.213   1.525  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.319   0.105   0.605  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.889   0.516  -0.637  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.546   0.601  -0.929  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.117   1.019  -2.188  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.851   0.869  -1.660  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.462   1.246  -2.804  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.265   0.798  -1.397  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.174   1.127  -2.376  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.542   1.054  -2.127  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.969   0.650  -0.889  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.038   0.312   0.120  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.695   0.375  -0.114  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.752   0.018   0.912  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.031  -0.365   2.040  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.549  -0.026   1.438  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.968   0.395   2.442  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.763  -0.867   1.551  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.625  -0.764   0.307  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.431  -1.932  -0.622  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.957  -0.753   0.716  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.381   0.510  -0.482  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.628  -0.234   0.886  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.082  -0.348   0.393  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.909  -0.850   1.394  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.180  -0.953   0.892  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.244  -0.500   1.903  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.544  -0.912   1.302  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.481  -1.118   2.041  0.00  0.00           O+0
HETATM   42  H   UNK     0      -9.304  -2.769  -1.316  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.540  -2.618  -1.288  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.461  -3.187   0.194  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.610  -0.696  -0.487  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.917  -0.957  -1.236  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.685   1.581   1.009  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.740   1.557  -1.884  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.043   3.383  -0.444  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.438   3.641   0.267  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.599   3.883  -1.488  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.125  -0.246  -1.167  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.663  -0.401   2.039  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.677  -0.537   2.502  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.864   1.086  -2.408  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.805   1.441  -3.334  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.278   1.302  -2.868  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.356  -0.600   2.452  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.447  -1.925   1.641  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.346  -2.532  -0.779  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.617  -2.592  -0.254  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.097  -1.597  -1.643  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.155   0.187   1.013  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.992   0.439  -1.388  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.703   1.417   0.068  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.580   0.488   1.722  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.249  -1.245   1.160  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.025  -1.029  -0.484  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.385  -2.055   0.754  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.214   0.603   2.015  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.099  -1.054   2.833  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   40   45                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   38   46                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   36   47                                             
CONECT    7    6    8    9   48                                             
CONECT    8    7   49   50   51                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   35   52                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   53                                                  
CONECT   13   12   14   54                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16   55                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   56                                                  
CONECT   22   21   23   57                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   20                                                  
CONECT   26   25   27   14                                                  
CONECT   27   26                                                            
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   58   59                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31   60   61   62                                             
CONECT   33   31   63                                                       
CONECT   34   31   23   64   65                                             
CONECT   35   10   36   66   67                                             
CONECT   36   35   37    6   68                                             
CONECT   37   36   38                                                       
CONECT   38   37   39    4   69                                             
CONECT   39   38   40   70   71                                             
CONECT   40   39   41    2                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   17                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   32                                                            
CONECT   61   32                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   39                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END

RDKit          3D

71 77  0  0  0  0  0  0  0  0999 V2000
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   -4.0251   -1.0286   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -2.0555    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137    0.6030    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994   -1.0541    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40  2  1  0
 38  4  1  0
 36  6  1  0
 16 11  1  0
 25 20  1  0
 26 14  1  0
 34 23  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  6
  4 46  1  6
  6 47  1  1
  7 48  1  6
  8 49  1  0
  8 50  1  0
  8 51  1  0
 10 52  1  6
 12 53  1  0
 13 54  1  0
 17 55  1  0
 21 56  1  0
 22 57  1  0
 30 58  1  0
 30 59  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 36 68  1  6
 38 69  1  6
 39 70  1  0
 39 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₃₀O₁₀

Average Mass

562.5710 Da

Monoisotopic Mass

562.18390 Da

IUPAC Name

(3R)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-3,8-dihydroxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,7,12-trione

Traditional Name

(3R)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@H]2O[C@H]3CC(=O)[C@H](C)O[C@H]3O[C@H]12)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=CC3=C1C(=O)C[C@](C)(O)C3)C2=O

InChI Identifier

InChI=1S/C31H30O10/c1-12-18(32)8-22-30(39-12)41-29-13(2)38-20(9-21(29)40-22)15-6-7-17-25(26(15)34)28(36)16-5-4-14-10-31(3,37)11-19(33)23(14)24(16)27(17)35/h4-7,12-13,20-22,29-30,34,37H,8-11H2,1-3H3/t12-,13+,20+,21+,22-,29+,30-,31+/m0/s1

InChI Key

IVVLBSCKLIYBCU-GEMPFEMJSA-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
Streptomyces sp. KY002	NPAtlas	18666798

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	2.96	ALOGPS
logP	3.37	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.4	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	143.29 m³·mol⁻¹	ChemAxon
Polarizability	60.03 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001277

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039798

Chemspider ID

24690139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25112054

PDB ID

Not Available

ChEBI ID

66404

Good Scents ID

Not Available

References

General References

Abdelfattah MS, Kharel MK, Hitron JA, Baig I, Rohr J: Moromycins A and B, isolation and structure elucidation of C-glycosylangucycline-type antibiotics from Streptomyces sp. KY002. J Nat Prod. 2008 Sep;71(9):1569-73. doi: 10.1021/np800281f. Epub 2008 Jul 31. [PubMed:18666798 ]

Showing NP-Card for Moromycin B (NP0007901)

MOL for NP0007901 (Moromycin B)

3D MOL for NP0007901 (Moromycin B)

3D SDF for NP0007901 (Moromycin B)

3D-SDF for NP0007901 (Moromycin B)

PDB for NP0007901 (Moromycin B)

3D PDB for NP0007901 (Moromycin B)

SMILES for NP0007901 (Moromycin B)

INCHI for NP0007901 (Moromycin B)

Structure for NP0007901 (Moromycin B)

3D Structure for NP0007901 (Moromycin B)