NP-MRD: Showing NP-Card for Aldgamycin O (NP0015786)

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Record Information

Version

2.0

Created at

2021-01-06 00:57:15 UTC

Updated at

2021-07-15 17:20:56 UTC

NP-MRD ID

NP0015786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aldgamycin O

Provided By

NPAtlas

Description

Aldgamycin O is found in Streptomyces sp. HK-2006-1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107123D          

108110  0  0  0  0            999 V2000
    7.7595   -0.4421   -2.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -0.6494   -0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7993    0.0986   -0.2654 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8123   -0.8132    0.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5165   -0.3175    0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -1.1520   -0.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2929   -0.5043   -0.4394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4188    0.8152   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    1.9510   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    2.0865    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    1.8941    1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.5156    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.3985    1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    2.2963    0.5230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0484    3.6819    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1703   -3.2994   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1333   -1.1560    1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4836   -1.1904    1.9890 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6286   -1.4937    3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4354   -0.1547    1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745    1.0028    0.7940 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0930    2.0604    0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391    3.2789    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537   -1.0978   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121    0.5890   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8005   -0.7945   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8151   -1.7829   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -1.2539   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4451    2.4143    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0091    4.0567    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0925    3.5962    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2427    0.8434    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1108   -0.3313   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1010   -1.7896   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -1.1029   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -2.8485    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3293    0.6608    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1533   -0.1003    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    1.4007    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107123D          

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M  END
> <DATABASE_ID>
NP0015786

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O14/c1-19-14-15-27(39)48-22(4)25(18-46-33-31(45-9)30(44-8)28(40)23(5)49-33)12-10-11-13-26(38)35(7,42)16-20(2)29(19)50-34-32(41)36(43,24(6)37)17-21(3)47-34/h10-15,19-25,28-34,37,40-43H,16-18H2,1-9H3/b12-10-,13-11-,15-14-/t19-,20-,21+,22+,23+,24-,25+,28+,29+,30+,31+,32-,33+,34-,35-,36-/m0/s1

> <INCHI_KEY>
LCBAETZENJVODC-QAFJIFMUSA-N

> <FORMULA>
C36H58O14

> <MOLECULAR_WEIGHT>
714.846

> <EXACT_MASS>
714.382656548

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.64362631451657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.1979386603333344

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.853509318235922

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.029776211664803

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1649619542128296

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999998

> <JCHEM_REFRACTIVITY>
183.14740000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
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    8.0930    2.0604    0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391    3.2789    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9964   -2.0504    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876   -1.3670    3.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805   -2.5732    3.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -0.8971    4.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3293    0.6608    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1533   -0.1003    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    1.4007    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1735    4.0687    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006    3.4067    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    3.4276    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  6
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 38 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
 41  7  1  0
 32 22  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  6
  4 55  1  6
  6 56  1  0
  6 57  1  0
  7 58  1  1
  8 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  6
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  6
 22 74  1  6
 24 75  1  6
 25 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 28 81  1  0
 29 82  1  1
 30 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 32 87  1  1
 33 88  1  0
 34 89  1  1
 35 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 41 95  1  6
 42 96  1  0
 42 97  1  0
 42 98  1  0
 44 99  1  6
 45100  1  0
 45101  1  0
 45102  1  0
 46103  1  1
 47104  1  0
 48105  1  1
 50106  1  0
 50107  1  0
 50108  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       7.760  -0.442  -2.295  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.738  -0.649  -0.920  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.799   0.099  -0.265  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.812  -0.813   0.410  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.516  -0.318   0.322  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.680  -1.152  -0.417  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.293  -0.504  -0.439  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.419   0.815  -1.074  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.513   1.951  -0.401  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.507   2.087   1.031  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.470   1.894   1.821  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.133   1.516   1.410  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.306   0.399   1.869  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.757   2.296   0.523  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.048   3.682   1.081  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.266   2.496  -0.753  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.096   1.586   0.383  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.186   0.974  -0.984  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.790   1.952  -1.998  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.055  -0.265  -1.007  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.128  -0.033  -0.172  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.370  -0.094  -0.827  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.995   1.129  -0.873  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.593   1.565   0.273  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.756   2.488   1.114  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.147   0.452   1.134  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.530  -0.667   0.180  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.305  -0.122  -0.825  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.332  -1.723   0.910  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.764  -2.810  -0.051  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.453  -1.134   1.445  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.225  -1.226  -0.356  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.546  -2.131  -1.365  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.244  -1.466  -0.586  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.898  -2.084   0.662  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.176  -2.450  -1.680  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.170  -3.299  -1.807  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.044  -3.344  -0.887  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.248  -4.497  -0.391  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.730  -2.277  -0.507  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.374  -1.346  -1.321  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.238  -2.001  -2.407  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.133  -1.156   1.709  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.484  -1.190   1.989  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.629  -1.494   3.467  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.175   0.118   1.727  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.435  -0.155   1.189  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.375   1.003   0.794  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.093   2.060   0.307  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.539   3.279   0.695  0.00  0.00           C+0
HETATM   51  H   UNK     0       8.554  -1.098  -2.709  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.012   0.589  -2.576  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.801  -0.795  -2.771  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.213   0.749  -0.955  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.815  -1.783  -0.169  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.098  -1.254  -1.422  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.666  -2.143   0.060  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.956  -0.514   0.595  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.432   0.824  -2.164  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.629   2.852  -1.029  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.445   2.414   1.534  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.672   2.023   2.911  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.009   4.057   0.680  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.227   4.368   0.761  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.093   3.596   2.181  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.030   3.426  -0.918  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.243   0.843   1.195  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.902   2.327   0.499  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.190   0.708  -1.351  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.993   2.360  -2.660  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.379   2.736  -1.513  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.488   1.411  -2.697  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.448  -0.452  -2.031  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.111  -0.331  -1.904  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.495   2.171  -0.041  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.146   3.172   0.473  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.418   3.178   1.708  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.076   1.976   1.800  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.028   0.798   1.738  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.379   0.141   1.844  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.159  -0.540  -1.715  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.710  -2.124   1.732  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.008  -3.622  -0.038  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.848  -2.424  -1.078  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.735  -3.264   0.258  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.761  -0.331   0.948  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.772  -1.799   0.477  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.101  -1.790  -2.188  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.264  -1.103  -0.227  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.622  -2.849   0.318  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.419  -1.258   1.175  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.130  -2.481   1.329  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.006  -2.445  -2.392  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.220  -3.999  -2.661  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.665  -0.700  -1.893  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.561  -2.550  -3.117  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.788  -1.259  -2.982  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.860  -2.789  -1.935  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.996  -2.050   1.464  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.688  -1.367   3.815  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.380  -2.573   3.679  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.922  -0.897   4.079  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.329   0.661   2.681  0.00  0.00           H+0
HETATM  104  H   UNK     0      10.153  -0.100   1.847  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.518   1.401   1.384  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.174   4.069   0.265  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.601   3.407   1.813  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.512   3.428   0.324  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   41   58                                             
CONECT    8    7    9   59                                                  
CONECT    9    8   10   60                                                  
CONECT   10    9   11   61                                                  
CONECT   11   10   12   62                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14   63   64   65                                             
CONECT   16   14   66                                                       
CONECT   17   14   18   67   68                                             
CONECT   18   17   19   20   69                                             
CONECT   19   18   70   71   72                                             
CONECT   20   18   21   34   73                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   32   74                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26   75                                             
CONECT   25   24   76   77   78                                             
CONECT   26   24   27   79   80                                             
CONECT   27   26   28   29   32                                             
CONECT   28   27   81                                                       
CONECT   29   27   30   31   82                                             
CONECT   30   29   83   84   85                                             
CONECT   31   29   86                                                       
CONECT   32   27   33   22   87                                             
CONECT   33   32   88                                                       
CONECT   34   20   35   36   89                                             
CONECT   35   34   90   91   92                                             
CONECT   36   34   37   93                                                  
CONECT   37   36   38   94                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42    7   95                                             
CONECT   42   41   96   97   98                                             
CONECT   43    4   44                                                       
CONECT   44   43   45   46   99                                             
CONECT   45   44  100  101  102                                             
CONECT   46   44   47   48  103                                             
CONECT   47   46  104                                                       
CONECT   48   46   49    3  105                                             
CONECT   49   48   50                                                       
CONECT   50   49  106  107  108                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   22                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   50                                                            
CONECT  107   50                                                            
CONECT  108   50                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  220    0
END

RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
    7.7595   -0.4421   -2.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -0.6494   -0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7993    0.0986   -0.2654 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8123   -0.8132    0.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5165   -0.3175    0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -1.1520   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.5043   -0.4394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4188    0.8152   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    1.9510   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    2.0865    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    1.8941    1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.5156    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.3985    1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    2.2963    0.5230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0484    3.6819    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    2.4958   -0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    1.5859    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    0.9742   -0.9842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7902    1.9525   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -0.2651   -1.0066 C   0  0  2  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

C₃₆H₅₈O₁₄

Average Mass

714.8460 Da

Monoisotopic Mass

714.38266 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2\C=C/C=C\C(=O)[C@@](C)(O)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)\C=C/C(=O)O[C@@H]2C)[C@@H]1OC

InChI Identifier

InChI=1S/C36H58O14/c1-19-14-15-27(39)48-22(4)25(18-46-33-31(45-9)30(44-8)28(40)23(5)49-33)12-10-11-13-26(38)35(7,42)16-20(2)29(19)50-34-32(41)36(43,24(6)37)17-21(3)47-34/h10-15,19-25,28-34,37,40-43H,16-18H2,1-9H3/b12-10-,13-11-,15-14-/t19-,20-,21+,22+,23+,24-,25+,28+,29+,30+,31+,32-,33+,34-,35-,36-/m0/s1

InChI Key

LCBAETZENJVODC-QAFJIFMUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. HK-2006-1	NPAtlas	27690254

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	1.76	ALOGPS
logP	2.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.03	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	183.15 m³·mol⁻¹	ChemAxon
Polarizability	75.64 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

NPA022053

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 Aldgamycin O (NP0015786)

MOL for NP0015786 (Aldgamycin O)

3D MOL for NP0015786 (Aldgamycin O)

3D SDF for NP0015786 (Aldgamycin O)

3D-SDF for NP0015786 (Aldgamycin O)

PDB for NP0015786 (Aldgamycin O)

3D PDB for NP0015786 (Aldgamycin O)

SMILES for NP0015786 (Aldgamycin O)

INCHI for NP0015786 (Aldgamycin O)

Structure for NP0015786 (Aldgamycin O)

3D Structure for NP0015786 (Aldgamycin O)