NP-MRD: Showing NP-Card for Mycinamicin XIII (NP0007151)

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Record Information

Version

2.0

Created at

2020-12-09 04:01:24 UTC

Updated at

2021-07-15 16:56:48 UTC

NP-MRD ID

NP0007151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mycinamicin XIII

Provided By

NPAtlas

Description

Mycinamicin XIII is found in Micromonospora and Micromonospora griseorubida FERM BP-705.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119093D          

109112  0  0  0  0            999 V2000
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M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119093D          

109112  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0007151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]([H])(O[C@]([H])(OC([H])([H])[C@]2(O[H])[C@]3([H])O[C@@]3([H])\C([H])=C([H])/C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]3([H])O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]2([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]1([H])OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H59NO13/c1-18-11-14-27(39)48-23(6)36(42,17-45-35-32(44-10)31(43-9)28(40)22(5)47-35)33-26(49-33)13-12-25(38)19(2)15-20(3)30(18)50-34-29(41)24(37(7)8)16-21(4)46-34/h11-14,18-24,26,28-35,40-42H,15-17H2,1-10H3/b13-12-,14-11-/t18-,19+,20-,21+,22-,23+,24-,26-,28+,29-,30-,31+,32+,33+,34+,35-,36+/m0/s1

> <INCHI_KEY>
DDSYZRYNMPREDI-NIHAPQRKSA-N

> <FORMULA>
C36H59NO13

> <MOLECULAR_WEIGHT>
713.862

> <EXACT_MASS>
713.398640964

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.49950195851002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,6Z,8S,9R,10S,12R,14Z,16S)-9-{[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-2-({[(2S,3R,4R,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.956367414333333

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.728860637048772

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.957737041905737

> <JCHEM_PKA_STRONGEST_BASIC>
8.380898529499648

> <JCHEM_POLAR_SURFACE_AREA>
175.20999999999998

> <JCHEM_REFRACTIVITY>
181.8267

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,6Z,8S,9R,10S,12R,14Z,16S)-9-{[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-2-({[(2S,3R,4R,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   -7.2230    0.9538   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2091    1.2867   -1.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9437    0.1267   -0.4558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6010    0.3523    0.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6332    0.3701   -0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -0.5929   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -0.4631   -1.6607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4611   -0.6954   -2.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.8854   -1.7822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8428    2.0016   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    1.0491   -1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8248   -0.5075   -1.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7569    0.3501    1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.9968    1.6898 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.9058    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -0.0512    1.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5769   -0.0583    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046    0.6572   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    1.3377   -1.3143 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9823    2.3722   -2.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234    1.8686   -3.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6394    3.5146   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151    1.6643   -0.3448 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9193   -1.4067    2.0441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4987   -1.2936    3.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -2.4605    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -2.8857    0.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7207   -3.7691    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -3.5811   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -3.5770   -2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -4.2108   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -3.7591   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -2.4788   -0.6816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6300   -2.8048   -1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -1.6432   -1.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6404    1.6198    0.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993    1.8372    1.6431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4678    3.0717    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5893    0.6533    1.8574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7412    1.0876    2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0114   -0.0367    0.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2187    0.5155    0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2303   -0.4120    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4355    1.8747   -3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2173    0.5975   -2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120   -0.7592   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1186   -1.5645   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555   -0.4094    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -0.7145   -3.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097    1.1639   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537    2.2762   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    1.8858   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    2.9156   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -0.5273    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    0.1227    2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.6606    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    2.4042    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    2.8025    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    1.4495   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732    0.3419    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    0.6230    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -1.3782    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -0.6076    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6048   -0.3746    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5165    1.3458   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3270    0.1304   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    0.5277   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8032    1.8748   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9743   -1.8665    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255   -1.8367    4.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -0.2477    3.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -1.8059    3.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -3.4414    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -2.3553    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619   -2.0060   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -4.7977    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -3.7077   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -3.5050    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -5.3389   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -4.5550   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -2.1606    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -1.7166   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2499    2.0882    2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624    3.6873    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4318    2.8263    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7081    3.7312    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0622   -0.0249    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5417    1.6795    3.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1031   -1.1387    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3983   -0.8629    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1709    0.1513   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0438   -1.2242   -0.6234 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  6
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  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
 26 28  1  0
 25 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  4 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 48  3  1  0
 42  7  1  0
 29 20  1  0
 42 40  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  6
  4 55  1  1
  6 56  1  0
  6 57  1  0
  8 58  1  0
  9 59  1  6
 10 60  1  0
 10 61  1  0
 10 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  1
 17 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  1
 20 70  1  1
 22 71  1  6
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  6
 27 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  6
 30 85  1  0
 31 86  1  1
 32 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  6
 35 93  1  0
 35 94  1  0
 35 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  1
 42 99  1  6
 44100  1  1
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  1
 47105  1  0
 48106  1  1
 50107  1  0
 50108  1  0
 50109  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      -7.223   0.954  -2.522  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.209   1.287  -1.178  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.944   0.127  -0.456  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.601   0.352   0.241  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.633   0.370  -0.759  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.624  -0.593  -0.517  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.653  -0.463  -1.661  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.461  -0.695  -2.817  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.053   0.885  -1.782  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.843   2.002  -1.139  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.722   1.049  -1.340  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.028   0.174  -0.511  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.825  -0.507  -1.287  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.048   0.032   0.903  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.757   0.350   1.887  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.081   0.997   1.690  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.095   1.906   0.485  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.174  -0.051   1.548  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.858   0.030   0.340  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.160   0.424   0.408  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.978  -0.640  -0.001  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.316  -0.419   0.273  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.577  -0.058   1.702  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.805   0.657  -0.700  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.611   1.338  -1.314  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.982   2.372  -2.216  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.723   1.869  -3.366  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.639   3.515  -1.636  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.515   1.664  -0.345  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.845   2.722   0.500  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.919  -1.407   2.044  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.499  -1.294   3.519  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.147  -2.461   1.403  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.465  -2.886   0.043  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.721  -3.769   0.149  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.443  -3.581  -0.774  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.834  -3.577  -2.023  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.221  -4.211  -0.465  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.996  -3.759  -0.428  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.589  -2.479  -0.682  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.630  -2.805  -1.755  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.658  -1.643  -1.717  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.640   1.620   0.794  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.699   1.837   1.643  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.468   3.072   1.226  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.589   0.653   1.857  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.741   1.088   2.510  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.011  -0.037   0.594  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.219   0.516   0.168  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.230  -0.412   0.088  0.00  0.00           C+0
HETATM   51  H   UNK     0      -7.436   1.875  -3.122  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.029   0.234  -2.765  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.217   0.598  -2.864  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.812  -0.759  -1.097  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.364  -0.405   0.986  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.119  -1.565  -0.515  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.155  -0.409   0.473  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.807  -0.715  -3.560  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.010   1.164  -2.879  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.754   2.276  -1.708  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.031   1.886  -0.076  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.172   2.916  -1.222  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.933  -0.527   1.325  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.400   0.123   2.913  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.200   1.661   2.565  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.084   2.404   0.350  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.764   2.803   0.660  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.449   1.450  -0.433  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.973   0.342   2.281  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.412   0.623   1.494  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.843  -1.378   0.081  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.844  -0.608   2.325  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.605  -0.375   1.996  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.469   1.012   1.933  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.517   1.346  -0.243  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.327   0.130  -1.525  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.155   0.528  -1.979  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.446   0.837  -3.620  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.803   1.875  -3.134  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.537   2.539  -4.217  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.188   4.445  -2.031  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.722   3.535  -0.557  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.692   3.516  -2.048  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.653   2.002  -0.935  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.107   3.078   1.012  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.974  -1.867   2.133  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.225  -1.837   4.195  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.548  -0.248   3.880  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.544  -1.806   3.708  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.307  -3.441   2.016  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.061  -2.355   1.569  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.762  -2.006  -0.556  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.340  -4.798   0.253  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.243  -3.708  -0.828  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.346  -3.505   0.996  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.254  -5.339  -0.232  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.758  -4.555  -0.105  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.194  -2.161   0.256  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.167  -1.717  -2.733  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.250   2.088   2.648  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.862   3.687   0.532  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.432   2.826   0.745  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.708   3.731   2.092  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.062  -0.025   2.575  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.542   1.680   3.260  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.103  -1.139   0.790  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.398  -0.863   1.088  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.171   0.151  -0.147  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.044  -1.224  -0.623  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   48   54                                             
CONECT    4    3    5   43   55                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   56   57                                             
CONECT    7    6    8    9   42                                             
CONECT    8    7   58                                                       
CONECT    9    7   10   11   59                                             
CONECT   10    9   60   61   62                                             
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   63                                                  
CONECT   15   14   16   64                                                  
CONECT   16   15   17   18   65                                             
CONECT   17   16   66   67   68                                             
CONECT   18   16   19   31   69                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   29   70                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24   71                                             
CONECT   23   22   72   73   74                                             
CONECT   24   22   25   75   76                                             
CONECT   25   24   26   29   77                                             
CONECT   26   25   27   28                                                  
CONECT   27   26   78   79   80                                             
CONECT   28   26   81   82   83                                             
CONECT   29   25   30   20   84                                             
CONECT   30   29   85                                                       
CONECT   31   18   32   33   86                                             
CONECT   32   31   87   88   89                                             
CONECT   33   31   34   90   91                                             
CONECT   34   33   35   36   92                                             
CONECT   35   34   93   94   95                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   96                                                  
CONECT   39   38   40   97                                                  
CONECT   40   39   41   42   98                                             
CONECT   41   40   42                                                       
CONECT   42   41    7   40   99                                             
CONECT   43    4   44                                                       
CONECT   44   43   45   46  100                                             
CONECT   45   44  101  102  103                                             
CONECT   46   44   47   48  104                                             
CONECT   47   46  105                                                       
CONECT   48   46   49    3  106                                             
CONECT   49   48   50                                                       
CONECT   50   49  107  108  109                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   42                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   50                                                            
CONECT  108   50                                                            
CONECT  109   50                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  224    0
END

RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   -7.2230    0.9538   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2091    1.2867   -1.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9437    0.1267   -0.4558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6010    0.3523    0.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6332    0.3701   -0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -0.5929   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -0.4631   -1.6607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4611   -0.6954   -2.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.8854   -1.7822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8428    2.0016   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    1.0491   -1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    0.1740   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -0.5075   -1.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    0.0320    0.9026 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

C₃₆H₅₉NO₁₃

Average Mass

713.8620 Da

Monoisotopic Mass

713.39864 Da

IUPAC Name

(1R,2R,3R,6Z,8S,9R,10S,12R,14Z,16S)-9-{[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-2-({[(2S,3R,4R,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)C(C)OC(OCC2(O)C3OC3\C=C/C(=O)C(C)CC(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)\C=C/C(=O)OC2C)C1OC

InChI Identifier

InChI=1S/C36H59NO13/c1-18-11-14-27(39)48-23(6)36(42,17-45-35-32(44-10)31(43-9)28(40)22(5)47-35)33-26(49-33)13-12-25(38)19(2)15-20(3)30(18)50-34-29(41)24(37(7)8)16-21(4)46-34/h11-14,18-24,26,28-35,40-42H,15-17H2,1-10H3/b13-12-,14-11-

InChI Key

DDSYZRYNMPREDI-NIHAPQRKSA-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	1761425
Micromonospora griseorubida FERM BP-705	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	2.18	ALOGPS
logP	2.96	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	175.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	181.83 m³·mol⁻¹	ChemAxon
Polarizability	76.5 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Showing NP-Card for Mycinamicin XIII (NP0007151)

MOL for NP0007151 (Mycinamicin XIII)

3D MOL for NP0007151 (Mycinamicin XIII)

3D SDF for NP0007151 (Mycinamicin XIII)

3D-SDF for NP0007151 (Mycinamicin XIII)

PDB for NP0007151 (Mycinamicin XIII)

3D PDB for NP0007151 (Mycinamicin XIII)

SMILES for NP0007151 (Mycinamicin XIII)

INCHI for NP0007151 (Mycinamicin XIII)

Structure for NP0007151 (Mycinamicin XIII)

3D Structure for NP0007151 (Mycinamicin XIII)