NP-MRD: Showing NP-Card for Galtamycin B (NP0005817)

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Record Information

Version

2.0

Created at

2020-12-09 02:58:09 UTC

Updated at

2021-07-15 16:53:04 UTC

NP-MRD ID

NP0005817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Galtamycin B

Provided By

NPAtlas

Description

Galtamycin B is found in Micromonospora and Streptomyces cyaneofuscatus. Galtamycin B was first documented in 2005 (PMID: 15835721). Based on a literature review very few articles have been published on Galtamycin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118053D          

106113  0  0  0  0            999 V2000
   15.5109   -2.0409    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2252   -1.3547    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2071   -0.2467   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586    0.3523   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9778    1.4560   -1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8029   -0.1156   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5821    0.4885   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281    0.0005    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711   -1.1112    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6911   -1.7185    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8155   -2.8123    2.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -1.2159    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0721   -1.8290    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -1.5717    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378   -2.5798    2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -0.9317    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5597   -0.7899    1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    0.3117    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    1.0248    0.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1382    0.4913    1.7088 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9740    1.4692    1.4599 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6051    1.3455    0.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3142    0.2913   -0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4567   -0.4224   -1.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1948    0.9165   -1.2805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5202    0.6232   -1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815    1.0783   -2.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9795   -0.0174   -3.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7650   -0.8806   -2.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5105   -0.0558   -1.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8722   -0.3779   -1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4301   -0.9356   -0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -13.0199   -1.8563    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1647   -2.3335    0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9939   -2.1439   -0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2709   -1.7028   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2321   -3.3671    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

106113  0  0  0  0  0  0  0  0999 V2000
   15.5109   -2.0409    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2252   -1.3547    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9778    1.4560   -1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8029   -0.1156   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118053D          

106113  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])=C3C(=O)C4=C(O[H])C(=C([H])C([H])=C4C(=O)C3=C(O[H])C2=C([H])C(=C1[H])C([H])([H])[H])[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C(=O)C([H])=C4[H])C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C2([H])[H])[C@@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O15/c1-17-12-25-24(28(45)13-17)14-26-37(40(25)50)39(49)23-7-6-22(38(48)36(23)41(26)51)32-15-29(46)42(20(4)52-32)58-35-16-30(47)43(21(5)55-35)57-34-11-9-31(19(3)54-34)56-33-10-8-27(44)18(2)53-33/h6-8,10,12-14,18-21,29-35,42-43,45-48,50H,9,11,15-16H2,1-5H3/t18-,19+,20+,21+,29-,30+,31-,32-,33-,34-,35-,42+,43-/m0/s1

> <INCHI_KEY>
NWYUSUAHSWSTCK-UHFFFAOYSA-N

> <FORMULA>
C43H48O15

> <MOLECULAR_WEIGHT>
804.842

> <EXACT_MASS>
804.299320846

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
86.900155567288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,10-trihydroxy-2-[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6R)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyl-5,12-dihydrotetracene-5,12-dione

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
6.532005583999996

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.058957351312614

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.458887958940361

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2294476075307257

> <JCHEM_POLAR_SURFACE_AREA>
216.96999999999997

> <JCHEM_REFRACTIVITY>
205.48300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6,10-trihydroxy-2-[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6R)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106113  0  0  0  0  0  0  0  0999 V2000
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   14.2252   -1.3547    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5821    0.4885   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281    0.0005    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711   -1.1112    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2687    1.4115   -1.0968 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.2516    1.9187   -1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    1.4864   -0.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7009    1.1501   -0.9484 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7128    2.3226   -1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.8389   -0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1394    0.6536    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    1.6525   -0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8935   -1.6987    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6763    2.7140   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.4379   -0.6196 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 35 45  1  0
 45 46  1  0
 45 47  1  0
 30 48  1  0
 48 49  1  0
 48 50  1  0
 24 51  1  0
 51 52  1  0
 51 53  1  0
 19 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 57 58  2  0
 13  2  1  0
 56 16  1  0
 12  6  1  0
 53 20  1  0
 57  8  1  0
 50 26  1  0
 47 32  1  0
 44 37  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  5 63  1  0
  7 64  1  0
 11 65  1  0
 13 66  1  0
 17 67  1  0
 18 68  1  0
 20 69  1  6
 21 70  1  0
 21 71  1  0
 22 72  1  1
 23 73  1  0
 24 74  1  6
 26 75  1  6
 27 76  1  0
 27 77  1  0
 28 78  1  6
 29 79  1  0
 30 80  1  6
 32 81  1  6
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  1
 37 87  1  1
 38 88  1  0
 39 89  1  0
 42 90  1  6
 43 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  6
 46 95  1  0
 46 96  1  0
 46 97  1  0
 48 98  1  6
 49 99  1  0
 49100  1  0
 49101  1  0
 51102  1  6
 52103  1  0
 52104  1  0
 52105  1  0
 55106  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      15.511  -2.041   0.568  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.225  -1.355   0.309  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.207  -0.247  -0.517  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.959   0.352  -0.717  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.978   1.456  -1.548  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.803  -0.116  -0.136  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.582   0.489  -0.339  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.428   0.001   0.264  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.471  -1.111   1.089  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.691  -1.718   1.293  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.816  -2.812   2.087  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.853  -1.216   0.678  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.072  -1.829   0.894  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.223  -1.572   1.700  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.238  -2.580   2.450  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.932  -0.932   1.496  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.775  -1.408   2.101  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.560  -0.790   1.898  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.540   0.312   1.076  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.245   1.025   0.815  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.138   0.491   1.709  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.974   1.469   1.460  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.065   0.998   2.259  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.605   1.345   0.023  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.314   0.291  -0.090  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.533   0.729  -0.575  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.993  -0.074  -1.742  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.457  -0.422  -1.521  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.673  -1.219  -0.425  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.195   0.917  -1.281  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.520   0.623  -1.228  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.282   1.078  -2.275  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.979  -0.017  -3.044  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.765  -0.881  -2.067  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.511  -0.056  -1.075  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.872  -0.378  -1.217  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.430  -0.936  -0.074  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.542  -0.018   0.316  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.747  -0.423   0.657  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.020  -1.856   0.655  0.00  0.00           C+0
HETATM   41  O   UNK     0     -14.165  -2.333   0.751  0.00  0.00           O+0
HETATM   42  C   UNK     0     -11.784  -2.714   0.527  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.058  -2.791   1.839  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.994  -2.144  -0.469  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.269   1.412  -1.097  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.296   1.976   0.341  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.252   1.919  -1.812  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.588   1.486  -0.027  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.598   1.599   1.089  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.525   0.674   0.436  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.701   1.150  -0.948  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.713   2.323  -1.926  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.941   0.839  -0.492  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.693   0.802   0.461  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.687   1.904  -0.366  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.903   0.172   0.674  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.139   0.654   0.050  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.080   1.653  -0.685  0.00  0.00           O+0
HETATM   59  H   UNK     0      16.271  -1.703  -0.174  0.00  0.00           H+0
HETATM   60  H   UNK     0      15.402  -3.128   0.631  0.00  0.00           H+0
HETATM   61  H   UNK     0      15.893  -1.699   1.563  0.00  0.00           H+0
HETATM   62  H   UNK     0      15.100   0.143  -0.987  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.149   1.952  -1.761  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.508   1.348  -0.967  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.232  -3.367   2.624  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.125  -2.692   1.528  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.795  -2.272   2.748  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.644  -1.138   2.357  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.415   2.074   1.140  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.399   0.608   2.762  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.818  -0.534   1.423  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.334   2.455   1.761  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.237   0.037   2.056  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.067   2.302  -0.272  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.448   1.807  -0.815  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.929   0.487  -2.684  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.462  -1.035  -1.885  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.820  -0.936  -2.424  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.392  -1.877  -0.532  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.870   1.534  -2.139  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.636   1.623  -3.025  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.736   0.489  -3.682  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.349  -0.620  -3.685  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.024  -1.574  -1.611  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.425  -1.517  -2.692  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.241  -0.399  -0.053  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.759  -1.029   0.776  0.00  0.00           H+0
HETATM   88  H   UNK     0     -11.342   1.050   0.316  0.00  0.00           H+0
HETATM   89  H   UNK     0     -13.503   0.278   0.927  0.00  0.00           H+0
HETATM   90  H   UNK     0     -12.113  -3.698   0.187  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.034  -3.195   1.649  0.00  0.00           H+0
HETATM   92  H   UNK     0     -11.580  -3.497   2.527  0.00  0.00           H+0
HETATM   93  H   UNK     0     -11.001  -1.761   2.259  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.217   1.856  -1.557  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.308   2.323   0.625  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.085   1.138   1.064  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.606   2.820   0.455  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.128   2.486  -0.182  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.099   2.586   1.087  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.995   1.585   2.041  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.295   0.740   1.076  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.407   0.272  -1.617  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.940   1.993  -2.957  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.348   3.161  -1.576  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.676   2.714  -1.956  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.853   2.438  -0.620  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   13                                                  
CONECT    3    2    4   62                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   63                                                       
CONECT    6    4    7   12                                                  
CONECT    7    6    8   64                                                  
CONECT    8    7    9   57                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   65                                                       
CONECT   12   10   13    6                                                  
CONECT   13   12    2   66                                                  
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   56                                                  
CONECT   17   16   18   67                                                  
CONECT   18   17   19   68                                                  
CONECT   19   18   20   54                                                  
CONECT   20   19   21   53   69                                             
CONECT   21   20   22   70   71                                             
CONECT   22   21   23   24   72                                             
CONECT   23   22   73                                                       
CONECT   24   22   25   51   74                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   50   75                                             
CONECT   27   26   28   76   77                                             
CONECT   28   27   29   30   78                                             
CONECT   29   28   79                                                       
CONECT   30   28   31   48   80                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   47   81                                             
CONECT   33   32   34   82   83                                             
CONECT   34   33   35   84   85                                             
CONECT   35   34   36   45   86                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   44   87                                             
CONECT   38   37   39   88                                                  
CONECT   39   38   40   89                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44   90                                             
CONECT   43   42   91   92   93                                             
CONECT   44   42   37                                                       
CONECT   45   35   46   47   94                                             
CONECT   46   45   95   96   97                                             
CONECT   47   45   32                                                       
CONECT   48   30   49   50   98                                             
CONECT   49   48   99  100  101                                             
CONECT   50   48   26                                                       
CONECT   51   24   52   53  102                                             
CONECT   52   51  103  104  105                                             
CONECT   53   51   20                                                       
CONECT   54   19   55   56                                                  
CONECT   55   54  106                                                       
CONECT   56   54   57   16                                                  
CONECT   57   56   58    8                                                  
CONECT   58   57                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    3                                                            
CONECT   63    5                                                            
CONECT   64    7                                                            
CONECT   65   11                                                            
CONECT   66   13                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   45                                                            
CONECT   95   46                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
CONECT   98   48                                                            
CONECT   99   49                                                            
CONECT  100   49                                                            
CONECT  101   49                                                            
CONECT  102   51                                                            
CONECT  103   52                                                            
CONECT  104   52                                                            
CONECT  105   52                                                            
CONECT  106   55                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  226    0
END

RDKit          3D

106113  0  0  0  0  0  0  0  0999 V2000
   15.5109   -2.0409    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2252   -1.3547    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2071   -0.2467   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586    0.3523   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9778    1.4560   -1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8029   -0.1156   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5821    0.4885   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281    0.0005    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711   -1.1112    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6911   -1.7185    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8155   -2.8123    2.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -1.2159    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0721   -1.8290    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -1.5717    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378   -2.5798    2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -0.9317    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -1.4079    2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -0.7899    1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    0.3117    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    1.0248    0.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1382    0.4913    1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    1.4692    1.4599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0645    0.9978    2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    1.3455    0.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3142    0.2913   -0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    0.7293   -0.5753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9934   -0.0742   -1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.4224   -1.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6729   -1.2190   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    0.9165   -1.2805 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.2815    1.0783   -2.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9795   -0.0174   -3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7650   -0.8806   -2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7466   -0.4234    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0199   -1.8563    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1647   -2.3335    0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7845   -2.7141    0.5265 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0576   -2.7910    1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9939   -2.1439   -0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5247    0.6740    0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₃H₄₈O₁₅

Average Mass

804.8420 Da

Monoisotopic Mass

804.29932 Da

IUPAC Name

1,6,10-trihydroxy-2-[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6R)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyl-5,12-dihydrotetracene-5,12-dione

Traditional Name

1,6,10-trihydroxy-2-[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6R)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1OC1OC(C)C(=O)C=C1)OC1C(C)OC(CC1O)OC1C(C)OC(CC1O)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=C3C(O)=CC(C)=CC3=C1O)C2=O

InChI Identifier

InChI=1S/C43H48O15/c1-17-12-25-24(28(45)13-17)14-26-37(40(25)50)39(49)23-7-6-22(38(48)36(23)41(26)51)32-15-29(46)42(20(4)52-32)58-35-16-30(47)43(21(5)55-35)57-34-11-9-31(19(3)54-34)56-33-10-8-27(44)18(2)53-33/h6-8,10,12-14,18-21,29-35,42-43,45-48,50H,9,11,15-16H2,1-5H3

InChI Key

NWYUSUAHSWSTCK-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
Micromonospora	NPAtlas	15835721
Streptomyces cyaneofuscatus	LOTUS Database	35616633

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	3.31	ALOGPS
logP	6.53	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.46	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	216.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	205.48 m³·mol⁻¹	ChemAxon
Polarizability	86.9 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA016707

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Galtamycin B

METLIN ID

Not Available

PubChem Compound

72823501

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Antal N, Fiedler HP, Stackebrandt E, Beil W, Stroch K, Zeeck A: Retymicin, galtamycin B, saquayamycin Z and ribofuranosyllumichrome, novel secondary metabolites from Micromonospora sp. Tu 6368. I. Taxonomy, fermentation, isolation and biological activities. J Antibiot (Tokyo). 2005 Feb;58(2):95-102. doi: 10.1038/ja.2005.12. [PubMed:15835721 ]

Showing NP-Card for Galtamycin B (NP0005817)

MOL for NP0005817 (Galtamycin B)

3D MOL for NP0005817 (Galtamycin B)

3D SDF for NP0005817 (Galtamycin B)

3D-SDF for NP0005817 (Galtamycin B)

PDB for NP0005817 (Galtamycin B)

3D PDB for NP0005817 (Galtamycin B)

SMILES for NP0005817 (Galtamycin B)

INCHI for NP0005817 (Galtamycin B)

Structure for NP0005817 (Galtamycin B)

3D Structure for NP0005817 (Galtamycin B)