NP-MRD: Showing NP-Card for Mycinamicin IV (NP0022165)

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Record Information

Version

2.0

Created at

2021-01-06 07:23:14 UTC

Updated at

2021-07-15 17:38:18 UTC

NP-MRD ID

NP0022165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mycinamicin IV

Provided By

NPAtlas

Description

Mycinamicin IV is found in Apis cerana, Micromonospora griseorubida and Micromonospora griseorubida sp. nov..

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108043D          

110112  0  0  0  0            999 V2000
    2.0976   -3.5227   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -2.1264   -1.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4043   -1.4843   -0.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4816   -2.2489    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.9379    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -2.9673    2.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -0.7088    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2122   -1.3694   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108043D          

110112  0  0  0  0            999 V2000
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    6.6672    2.5788   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/b14-12-,15-13-,17-16-/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1

> <INCHI_KEY>
DBTIHDIIXPQOFR-WWTSZKAXSA-N

> <FORMULA>
C37H61NO11

> <MOLECULAR_WEIGHT>
695.891

> <EXACT_MASS>
695.424461788

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.94071233133242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5S,6S,9R,11Z,13Z,15R,16R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.760252176333334

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.30778552686781

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.6552895159965

> <JCHEM_PKA_STRONGEST_BASIC>
8.380990540930961

> <JCHEM_POLAR_SURFACE_AREA>
142.45000000000002

> <JCHEM_REFRACTIVITY>
187.16649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5S,6S,9R,11Z,13Z,15R,16R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
    2.0976   -3.5227   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -2.1264   -1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0409   -1.9379    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6434   -0.2025    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -0.6158    0.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2122   -1.3694   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    0.5752    0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7194   -1.0602   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800    0.5411    0.2714 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8801    1.4049   -0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    2.6100    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    0.3005   -0.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2490    0.6024   -1.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774    1.7041   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -3.5766   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3366   -4.2425   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0777    3.4918    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    2.8120   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.1523   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    1.7441    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0494   -2.2667   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.6055   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -1.3244   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408   -2.6819    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -0.4252    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1192   -2.1935    2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948   -1.4778    3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530   -0.4471    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292   -1.5430    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6415    1.1104    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0758    3.1658    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180    2.5038    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    3.2421   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    1.0717   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    1.9125   -3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672    2.5788   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    1.4265   -2.4765 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 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
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 35  3  1  0
 47 38  1  0
 22 13  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  6
  7 56  1  0
  8 57  1  0
  9 58  1  1
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  6
 13 63  1  6
 15 64  1  6
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  6
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  1
 23 78  1  0
 24 79  1  6
 25 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  6
 28 86  1  0
 28 87  1  0
 28 88  1  0
 31 89  1  0
 32 90  1  0
 33 91  1  0
 34 92  1  0
 35 93  1  1
 36 94  1  0
 36 95  1  0
 38 96  1  6
 40 97  1  1
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  1
 43102  1  0
 44103  1  1
 46104  1  0
 46105  1  0
 46106  1  0
 47107  1  1
 49108  1  0
 49109  1  0
 49110  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       2.098  -3.523  -1.939  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.584  -2.126  -1.936  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.404  -1.484  -0.611  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.482  -2.249   0.158  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.041  -1.938   1.392  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.045  -2.967   2.191  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.518  -0.709   1.822  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.643  -0.203   1.439  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.660  -0.616   0.591  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.212  -1.369  -0.634  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.431   0.575   0.068  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.676   0.516   0.753  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.707   0.260  -0.131  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.591   1.317  -0.118  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.559   1.260   0.854  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.031   1.376   2.266  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.456   0.043   0.772  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.856  -0.905  -0.217  0.00  0.00           C+0
HETATM   19  N   UNK     0      -8.558  -2.163  -0.331  0.00  0.00           N+0
HETATM   20  C   UNK     0      -9.916  -1.883  -0.820  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.719  -2.812   0.951  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.397  -1.071   0.130  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.901  -2.071  -0.730  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.852   1.970   0.187  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.236   2.701   1.423  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.734   2.330  -0.647  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.412   2.873  -0.335  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.015   3.064   1.075  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.689   2.307  -1.216  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.146   1.684  -2.228  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.082   2.331  -1.150  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.939   1.870  -0.259  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.700   1.178   0.944  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.585  -0.128   1.137  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.685  -1.179   0.134  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.908  -1.229  -0.711  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.008  -0.948   0.092  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.208  -1.041  -0.598  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.010  -2.063  -0.142  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.748  -1.789   0.981  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.927  -1.448   2.185  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.733  -0.675   0.689  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.719  -1.060  -0.216  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.980   0.541   0.271  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.880   1.405  -0.388  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.033   2.610   0.278  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.849   0.301  -0.682  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.249   0.602  -1.995  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.577   1.704  -2.514  0.00  0.00           C+0
HETATM   50  H   UNK     0       2.929  -3.577  -2.705  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.361  -3.950  -0.973  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.337  -4.242  -2.373  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.176  -1.452  -2.624  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.565  -2.131  -2.417  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.969  -0.468  -0.825  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.098  -0.094   2.610  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.812   0.817   1.940  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.409  -1.362   1.043  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.069  -2.432  -0.344  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.093  -1.378  -1.391  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.347  -0.936  -1.109  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.637   0.393  -1.013  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.296   0.172  -1.163  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.182   2.198   0.710  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.415   2.277   2.413  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.557   0.451   2.643  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.944   1.515   2.916  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.460   0.365   0.430  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.597  -0.426   1.783  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.892  -0.395  -1.213  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.678  -2.016  -0.052  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.977  -0.820  -1.180  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.153  -2.505  -1.707  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.763  -2.953   1.484  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.152  -3.819   0.756  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.461  -2.275   1.586  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.250  -1.403   1.165  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.558  -1.630  -1.551  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.731   2.442  -0.468  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.987   3.539   1.256  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.909   1.965   1.985  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.499   2.967   2.156  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.058   2.902  -1.609  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.481   1.345  -1.196  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.415   3.974  -0.702  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.530   3.936   1.501  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.097   2.191   1.704  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.078   3.492   1.066  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.606   2.812  -2.022  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.001   2.152  -0.504  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.625   1.744   1.912  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.388  -0.468   2.185  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.806  -2.136   0.744  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.049  -2.267  -1.069  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.866  -0.606  -1.620  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.925  -1.324  -1.650  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.341  -2.682   1.222  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.551  -0.425   2.096  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.119  -2.193   2.317  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.595  -1.478   3.086  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.253  -0.447   1.643  0.00  0.00           H+0
HETATM  102  H   UNK     0      10.429  -1.543   0.297  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.641   1.110   1.185  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.076   3.166   0.375  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.518   2.504   1.252  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.688   3.242  -0.363  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.078   1.072  -0.437  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.907   1.913  -3.530  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.667   2.579  -1.819  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.484   1.427  -2.477  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4   35   55                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   56                                                  
CONECT    8    7    9   57                                                  
CONECT    9    8   10   11   58                                             
CONECT   10    9   59   60   61                                             
CONECT   11    9   12   24   62                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   22   63                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17   64                                             
CONECT   16   15   65   66   67                                             
CONECT   17   15   18   68   69                                             
CONECT   18   17   19   22   70                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   71   72   73                                             
CONECT   21   19   74   75   76                                             
CONECT   22   18   23   13   77                                             
CONECT   23   22   78                                                       
CONECT   24   11   25   26   79                                             
CONECT   25   24   80   81   82                                             
CONECT   26   24   27   83   84                                             
CONECT   27   26   28   29   85                                             
CONECT   28   27   86   87   88                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   89                                                  
CONECT   32   31   33   90                                                  
CONECT   33   32   34   91                                                  
CONECT   34   33   35   92                                                  
CONECT   35   34   36    3   93                                             
CONECT   36   35   37   94   95                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   47   96                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42   97                                             
CONECT   41   40   98   99  100                                             
CONECT   42   40   43   44  101                                             
CONECT   43   42  102                                                       
CONECT   44   42   45   47  103                                             
CONECT   45   44   46                                                       
CONECT   46   45  104  105  106                                             
CONECT   47   44   48   38  107                                             
CONECT   48   47   49                                                       
CONECT   49   48  108  109  110                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   13                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   38                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  224    0
END

RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
    2.0976   -3.5227   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -2.1264   -1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -1.4843   -0.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4816   -2.2489    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.9379    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -2.9673    2.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -0.7088    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -0.2025    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -0.6158    0.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2122   -1.3694   -0.6335 C   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

C₃₇H₆₁NO₁₁

Average Mass

695.8910 Da

Monoisotopic Mass

695.42446 Da

IUPAC Name

(3Z,5S,6S,9R,11Z,13Z,15R,16R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)\C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C/C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC

InChI Identifier

InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/b14-12-,15-13-,17-16-/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1

InChI Key

DBTIHDIIXPQOFR-WWTSZKAXSA-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
Apis cerana	LOTUS Database	35616633
Micromonospora griseorubida	NPAtlas	7410205
Micromonospora griseorubida sp. nov.	Bacteria	KNApSAcK

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	3.45	ALOGPS
logP	4.76	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	187.17 m³·mol⁻¹	ChemAxon
Polarizability	76.94 Å³	ChemAxon
Number of Rings	3	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

NPA020416

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76962649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Mycinamicin IV (NP0022165)

MOL for NP0022165 (Mycinamicin IV)

3D MOL for NP0022165 (Mycinamicin IV)

3D SDF for NP0022165 (Mycinamicin IV)

3D-SDF for NP0022165 (Mycinamicin IV)

PDB for NP0022165 (Mycinamicin IV)

3D PDB for NP0022165 (Mycinamicin IV)

SMILES for NP0022165 (Mycinamicin IV)

INCHI for NP0022165 (Mycinamicin IV)

Structure for NP0022165 (Mycinamicin IV)

3D Structure for NP0022165 (Mycinamicin IV)