NP-MRD: Showing NP-Card for Nonactin (NP0002902)

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Record Information

Version

1.0

Created at

2020-11-23 19:43:13 UTC

Updated at

2021-08-12 19:52:28 UTC

NP-MRD ID

NP0002902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nonactin

Provided By

BMRB

Description

Nonactin is found in Streptomyces griseus and Streptomyces werraensis. It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on (1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1⁷,¹⁰.1¹⁶,¹⁹.1²⁵,²⁸]Tetracontane-3,12,21,30-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

116120  0  0  0  0  0  0  0  0999 V2000
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M  END

NP0002902
     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
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M  END


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    3.9426    9.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6653    1.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6569   -2.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7235   -3.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1889   -5.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835   -5.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8046   -7.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4783   -8.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49116  1  0
M  END
> <DATABASE_ID>
NP0002902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-

> <INCHI_KEY>
RMIXHJPMNBXMBU-QIIXEHPYSA-N

> <FORMULA>
C40H64O12

> <MOLECULAR_WEIGHT>
736.94

> <EXACT_MASS>
736.439777501

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
80.78120257411112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1^{7,10}.1^{16,19}.1^{25,28}]tetracontane-3,12,21,30-tetrone

> <JCHEM_LOGP>
5.435068963999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5700201783107146

> <JCHEM_POLAR_SURFACE_AREA>
142.12

> <JCHEM_REFRACTIVITY>
189.34679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1^{7,10}.1^{16,19}.1^{25,28}]tetracontane-3,12,21,30-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002902
     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
   -4.4732    4.9118    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198    3.6230    1.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9427    3.2226   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    2.1913   -0.4925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2275    2.3216    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304    0.9153    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    0.1950   -0.6064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5851    0.8810   -0.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804   -1.2811   -0.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1020   -1.7649   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581   -2.0456   -1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698   -1.8004   -2.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -2.9116   -1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -4.1485   -0.6781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2367   -4.4610    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -4.2275    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -5.6327    0.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9019   -6.1919   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -6.4691   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -6.4970    0.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0201   -5.6216    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -6.1601    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8291   -7.1821    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -4.7946    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8925   -4.1752    1.0279 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1510   -4.9013   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -2.6730    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -2.2094   -0.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7987   -0.8184    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -0.2453   -0.6326 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7067   -0.8536   -0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    1.2606   -0.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7846    1.9636   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    1.6445   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    0.8892   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    2.8034   -0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    4.0530   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6448    4.3371    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    5.1619   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    5.6494   -0.0441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1466    7.0928   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    7.0910   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    5.8461    0.3443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2427    4.9510   -0.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    5.3691    0.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0554    6.4488   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    4.6419    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    5.0001    2.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    3.6529    1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9107    3.0967   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7783    1.0378   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8440   -0.9642   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032   -2.3189    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4406   -2.4778   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -4.9888   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -3.8096    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1935   -5.5007    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268   -4.4536   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -3.8504    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4363   -7.1607   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -7.4541   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3699   -2.2702    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1241    4.5912   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955    7.2309   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    6.0605   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    6.9766    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
 52  2  1  0
  8  4  1  0
 21 17  1  0
 34 30  1  0
 47 43  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
  3 57  1  0
  3 58  1  0
  4 59  1  6
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  6
  9 65  1  1
 10 66  1  0
 10 67  1  0
 10 68  1  0
 14 69  1  6
 15 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  1
 18 76  1  0
 18 77  1  0
 19 78  1  0
 19 79  1  0
 20 80  1  1
 22 81  1  6
 23 82  1  0
 23 83  1  0
 23 84  1  0
 27 85  1  1
 28 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  6
 31 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  6
 35 97  1  1
 36 98  1  0
 36 99  1  0
 36100  1  0
 40101  1  6
 41102  1  0
 41103  1  0
 41104  1  0
 42105  1  0
 42106  1  0
 43107  1  1
 44108  1  0
 44109  1  0
 45110  1  0
 45111  1  0
 46112  1  1
 48113  1  6
 49114  1  0
 49115  1  0
 49116  1  0
M  END

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       8.912   0.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.861 -12.014   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.845  -2.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.794 -15.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.280  -3.230   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.697   1.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.009 -15.646   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.425 -10.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.017  -0.800   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.652  -7.806   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.054  -6.342   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.585 -16.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.556  -0.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.706  -6.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.000  -7.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.046 -16.220   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.105   0.286   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.493  -9.822   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.212  -4.326   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.601 -14.433   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.722  -0.392   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.171 -11.205   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.535  -2.943   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.984 -13.756   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.706  -3.813   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.114   0.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.592 -14.221   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.000 -10.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.593   0.681   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.099  -8.333   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.607  -5.814   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.112 -14.828   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.187  -5.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.084   0.592   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.622 -14.740   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.519  -8.304   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.479  -2.481   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.445  -0.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.260 -13.447   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.226 -11.666   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.230  -1.581   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      19.346   0.549   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.360 -14.697   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.476 -12.566   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.498  -1.326   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      19.601  -1.718   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.105 -12.429   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      19.208 -12.821   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.871   1.541   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.047  -7.120   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      20.658  -7.027   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.899 -13.879   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7   27                                                            
CONECT    8   28                                                            
CONECT    9   13   29                                                       
CONECT   10   14   30                                                       
CONECT   11   15   31                                                       
CONECT   12   16   32                                                       
CONECT   13    9   34                                                       
CONECT   14   10   33                                                       
CONECT   15   11   36                                                       
CONECT   16   12   35                                                       
CONECT   17   21   29                                                       
CONECT   18   22   30                                                       
CONECT   19   23   31                                                       
CONECT   20   24   32                                                       
CONECT   21    1   17   45                                                  
CONECT   22    2   18   47                                                  
CONECT   23    3   19   46                                                  
CONECT   24    4   20   48                                                  
CONECT   25    5   33   37                                                  
CONECT   26    6   34   38                                                  
CONECT   27    7   35   39                                                  
CONECT   28    8   36   40                                                  
CONECT   29    9   17   49                                                  
CONECT   30   10   18   50                                                  
CONECT   31   11   19   51                                                  
CONECT   32   12   20   52                                                  
CONECT   33   14   25   50                                                  
CONECT   34   13   26   49                                                  
CONECT   35   16   27   52                                                  
CONECT   36   15   28   51                                                  
CONECT   37   25   41   45                                                  
CONECT   38   26   42   46                                                  
CONECT   39   27   43   47                                                  
CONECT   40   28   44   48                                                  
CONECT   41   37                                                            
CONECT   42   38                                                            
CONECT   43   39                                                            
CONECT   44   40                                                            
CONECT   45   21   37                                                       
CONECT   46   23   38                                                       
CONECT   47   22   39                                                       
CONECT   48   24   40                                                       
CONECT   49   29   34                                                       
CONECT   50   30   33                                                       
CONECT   51   31   36                                                       
CONECT   52   32   35                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

COMPND    NP0002902
HETATM    1  C1  UNL     1      -4.473   4.912   1.413  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.720   3.623   1.163  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.943   3.223  -0.270  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.972   2.191  -0.492  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.228   2.322   0.288  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.830   0.915   0.153  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.767   0.195  -0.606  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.585   0.881  -0.240  1.00  0.00           O  
HETATM    9  C8  UNL     1      -5.680  -1.281  -0.281  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.102  -1.765  -0.054  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.158  -2.046  -1.448  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.770  -1.800  -2.549  1.00  0.00           O  
HETATM   13  O3  UNL     1      -4.124  -2.912  -1.302  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.045  -4.148  -0.678  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.237  -4.461   0.163  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.746  -4.228   0.096  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.184  -5.633   0.114  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.902  -6.192  -1.233  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.420  -6.469  -1.226  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.127  -6.497   0.259  1.00  0.00           C  
HETATM   21  O4  UNL     1      -1.020  -5.622   0.845  1.00  0.00           O  
HETATM   22  C18 UNL     1       1.312  -6.160   0.567  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.829  -7.182   1.575  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.473  -4.795   1.104  1.00  0.00           C  
HETATM   25  O5  UNL     1       0.458  -4.035   1.014  1.00  0.00           O  
HETATM   26  O6  UNL     1       2.681  -4.440   1.653  1.00  0.00           O  
HETATM   27  C21 UNL     1       3.892  -4.175   1.028  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.151  -4.901  -0.246  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.020  -2.673   0.915  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.975  -2.209  -0.133  1.00  0.00           C  
HETATM   31  C25 UNL     1       6.369  -2.291   0.416  1.00  0.00           C  
HETATM   32  C26 UNL     1       6.799  -0.818   0.450  1.00  0.00           C  
HETATM   33  C27 UNL     1       5.931  -0.245  -0.633  1.00  0.00           C  
HETATM   34  O7  UNL     1       4.707  -0.854  -0.371  1.00  0.00           O  
HETATM   35  C28 UNL     1       5.720   1.261  -0.475  1.00  0.00           C  
HETATM   36  C29 UNL     1       6.785   1.964  -1.245  1.00  0.00           C  
HETATM   37  C30 UNL     1       4.344   1.645  -0.849  1.00  0.00           C  
HETATM   38  O8  UNL     1       3.691   0.889  -1.602  1.00  0.00           O  
HETATM   39  O9  UNL     1       3.759   2.803  -0.395  1.00  0.00           O  
HETATM   40  C31 UNL     1       4.360   4.053  -0.249  1.00  0.00           C  
HETATM   41  C32 UNL     1       4.645   4.337   1.209  1.00  0.00           C  
HETATM   42  C33 UNL     1       3.558   5.162  -0.892  1.00  0.00           C  
HETATM   43  C34 UNL     1       2.438   5.649  -0.044  1.00  0.00           C  
HETATM   44  C35 UNL     1       2.147   7.093  -0.436  1.00  0.00           C  
HETATM   45  C36 UNL     1       0.609   7.091  -0.432  1.00  0.00           C  
HETATM   46  C37 UNL     1       0.337   5.846   0.344  1.00  0.00           C  
HETATM   47  O10 UNL     1       1.243   4.951  -0.210  1.00  0.00           O  
HETATM   48  C38 UNL     1      -1.093   5.369   0.304  1.00  0.00           C  
HETATM   49  C39 UNL     1      -2.055   6.449  -0.074  1.00  0.00           C  
HETATM   50  C40 UNL     1      -1.465   4.642   1.543  1.00  0.00           C  
HETATM   51  O11 UNL     1      -0.886   5.000   2.600  1.00  0.00           O  
HETATM   52  O12 UNL     1      -2.377   3.653   1.514  1.00  0.00           O  
HETATM   53  H1  UNL     1      -4.736   5.446   0.477  1.00  0.00           H  
HETATM   54  H2  UNL     1      -3.926   5.579   2.114  1.00  0.00           H  
HETATM   55  H3  UNL     1      -5.468   4.734   1.918  1.00  0.00           H  
HETATM   56  H4  UNL     1      -4.199   2.878   1.871  1.00  0.00           H  
HETATM   57  H5  UNL     1      -2.969   2.845  -0.664  1.00  0.00           H  
HETATM   58  H6  UNL     1      -4.197   4.111  -0.919  1.00  0.00           H  
HETATM   59  H7  UNL     1      -5.254   2.217  -1.580  1.00  0.00           H  
HETATM   60  H8  UNL     1      -6.129   2.508   1.355  1.00  0.00           H  
HETATM   61  H9  UNL     1      -6.911   3.097  -0.119  1.00  0.00           H  
HETATM   62  H10 UNL     1      -7.778   1.038  -0.386  1.00  0.00           H  
HETATM   63  H11 UNL     1      -6.929   0.422   1.141  1.00  0.00           H  
HETATM   64  H12 UNL     1      -5.936   0.280  -1.689  1.00  0.00           H  
HETATM   65  H13 UNL     1      -5.117  -1.459   0.644  1.00  0.00           H  
HETATM   66  H14 UNL     1      -7.844  -0.964  -0.033  1.00  0.00           H  
HETATM   67  H15 UNL     1      -7.203  -2.319   0.916  1.00  0.00           H  
HETATM   68  H16 UNL     1      -7.441  -2.478  -0.843  1.00  0.00           H  
HETATM   69  H17 UNL     1      -3.978  -4.989  -1.435  1.00  0.00           H  
HETATM   70  H18 UNL     1      -5.328  -3.810   1.029  1.00  0.00           H  
HETATM   71  H19 UNL     1      -5.193  -5.501   0.553  1.00  0.00           H  
HETATM   72  H20 UNL     1      -6.127  -4.454  -0.516  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.818  -3.850   1.120  1.00  0.00           H  
HETATM   74  H22 UNL     1      -2.012  -3.600  -0.449  1.00  0.00           H  
HETATM   75  H23 UNL     1      -2.891  -6.340   0.640  1.00  0.00           H  
HETATM   76  H24 UNL     1      -2.121  -5.515  -2.079  1.00  0.00           H  
HETATM   77  H25 UNL     1      -2.436  -7.161  -1.410  1.00  0.00           H  
HETATM   78  H26 UNL     1      -0.183  -7.454  -1.706  1.00  0.00           H  
HETATM   79  H27 UNL     1       0.102  -5.646  -1.741  1.00  0.00           H  
HETATM   80  H28 UNL     1      -0.373  -7.521   0.619  1.00  0.00           H  
HETATM   81  H29 UNL     1       1.871  -6.256  -0.369  1.00  0.00           H  
HETATM   82  H30 UNL     1       1.209  -8.102   1.465  1.00  0.00           H  
HETATM   83  H31 UNL     1       1.748  -6.792   2.614  1.00  0.00           H  
HETATM   84  H32 UNL     1       2.851  -7.457   1.288  1.00  0.00           H  
HETATM   85  H33 UNL     1       4.706  -4.491   1.745  1.00  0.00           H  
HETATM   86  H34 UNL     1       5.205  -4.632  -0.556  1.00  0.00           H  
HETATM   87  H35 UNL     1       4.221  -5.986  -0.014  1.00  0.00           H  
HETATM   88  H36 UNL     1       3.496  -4.649  -1.081  1.00  0.00           H  
HETATM   89  H37 UNL     1       3.011  -2.265   0.681  1.00  0.00           H  
HETATM   90  H38 UNL     1       4.370  -2.270   1.890  1.00  0.00           H  
HETATM   91  H39 UNL     1       4.851  -2.710  -1.118  1.00  0.00           H  
HETATM   92  H40 UNL     1       7.012  -2.886  -0.262  1.00  0.00           H  
HETATM   93  H41 UNL     1       6.428  -2.741   1.418  1.00  0.00           H  
HETATM   94  H42 UNL     1       7.881  -0.802   0.208  1.00  0.00           H  
HETATM   95  H43 UNL     1       6.558  -0.415   1.435  1.00  0.00           H  
HETATM   96  H44 UNL     1       6.358  -0.509  -1.602  1.00  0.00           H  
HETATM   97  H45 UNL     1       5.863   1.516   0.604  1.00  0.00           H  
HETATM   98  H46 UNL     1       7.339   2.718  -0.613  1.00  0.00           H  
HETATM   99  H47 UNL     1       6.419   2.435  -2.193  1.00  0.00           H  
HETATM  100  H48 UNL     1       7.563   1.243  -1.565  1.00  0.00           H  
HETATM  101  H49 UNL     1       5.342   4.034  -0.763  1.00  0.00           H  
HETATM  102  H50 UNL     1       4.946   5.389   1.377  1.00  0.00           H  
HETATM  103  H51 UNL     1       5.522   3.719   1.498  1.00  0.00           H  
HETATM  104  H52 UNL     1       3.812   4.043   1.876  1.00  0.00           H  
HETATM  105  H53 UNL     1       3.175   4.762  -1.857  1.00  0.00           H  
HETATM  106  H54 UNL     1       4.268   5.973  -1.155  1.00  0.00           H  
HETATM  107  H55 UNL     1       2.654   5.659   1.038  1.00  0.00           H  
HETATM  108  H56 UNL     1       2.519   7.805   0.336  1.00  0.00           H  
HETATM  109  H57 UNL     1       2.554   7.360  -1.417  1.00  0.00           H  
HETATM  110  H58 UNL     1       0.252   8.022   0.055  1.00  0.00           H  
HETATM  111  H59 UNL     1       0.329   7.019  -1.504  1.00  0.00           H  
HETATM  112  H60 UNL     1       0.667   6.026   1.390  1.00  0.00           H  
HETATM  113  H61 UNL     1      -1.124   4.591  -0.515  1.00  0.00           H  
HETATM  114  H62 UNL     1      -1.496   7.231  -0.629  1.00  0.00           H  
HETATM  115  H63 UNL     1      -2.803   6.061  -0.796  1.00  0.00           H  
HETATM  116  H64 UNL     1      -2.508   6.977   0.789  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   52   56
CONECT    3    4   57   58
CONECT    4    5    8   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8    9   64
CONECT    9   10   11   65
CONECT   10   66   67   68
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   16   69
CONECT   15   70   71   72
CONECT   16   17   73   74
CONECT   17   18   21   75
CONECT   18   19   76   77
CONECT   19   20   78   79
CONECT   20   21   22   80
CONECT   22   23   24   81
CONECT   23   82   83   84
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   29   85
CONECT   28   86   87   88
CONECT   29   30   89   90
CONECT   30   31   34   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   35   96
CONECT   35   36   37   97
CONECT   36   98   99  100
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   41   42  101
CONECT   41  102  103  104
CONECT   42   43  105  106
CONECT   43   44   47  107
CONECT   44   45  108  109
CONECT   45   46  110  111
CONECT   46   47   48  112
CONECT   48   49   50  113
CONECT   49  114  115  116
CONECT   50   51   51   52
END

NP0002902
     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
   -4.4732    4.9118    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198    3.6230    1.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9427    3.2226   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    2.1913   -0.4925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2275    2.3216    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304    0.9153    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    0.1950   -0.6064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5851    0.8810   -0.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804   -1.2811   -0.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1020   -1.7649   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581   -2.0456   -1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698   -1.8004   -2.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -2.9116   -1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -4.1485   -0.6781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2367   -4.4610    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -4.2275    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -5.6327    0.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9019   -6.1919   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -6.4691   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -6.4970    0.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0201   -5.6216    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -6.1601    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8291   -7.1821    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -4.7946    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8925   -4.1752    1.0279 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1510   -4.9013   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -2.6730    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -2.2094   -0.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3692   -2.2914    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -0.8184    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -0.2453   -0.6326 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7067   -0.8536   -0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    1.2606   -0.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7846    1.9636   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    1.6445   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    0.8892   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    2.8034   -0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    4.0530   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6448    4.3371    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    5.1619   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    5.6494   -0.0441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1466    7.0928   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    7.0910   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    5.8461    0.3443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2427    4.9510   -0.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    5.3691    0.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0554    6.4488   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    4.6419    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    5.0001    2.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    3.6529    1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    5.4458    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1986    2.8781    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688    2.8453   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967    4.1107   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9107    3.0967   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7783    1.0378   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293    0.4217    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361    0.2796   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -1.4589    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8440   -0.9642   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032   -2.3189    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4406   -2.4778   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -4.9888   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -3.8096    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1935   -5.5007    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268   -4.4536   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -3.8504    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -3.5997   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -6.3396    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -5.5152   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -7.1607   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -7.4541   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -5.6464   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -7.5211    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -6.2556   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -8.1015    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -6.7923    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -7.4571    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056   -4.4908    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051   -4.6321   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -5.9857   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -4.6491   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.2652    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -2.2702    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   -2.7095   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4281   -2.7412    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8815   -0.8021    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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M  END

View in JSmol

Synonyms

Value	Source
AKD-1a	MeSH

Chemical Formula

C₄₀H₆₄O₁₂

Average Mass

736.9400 Da

Monoisotopic Mass

736.43978 Da

IUPAC Name

(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1^{7,10}.1^{16,19}.1^{25,28}]tetracontane-3,12,21,30-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1

InChI Identifier

InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-

InChI Key

RMIXHJPMNBXMBU-QIIXEHPYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces griseus	LOTUS Database	35616633
Streptomyces werraensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	142.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	189.35 m³·mol⁻¹	ChemAxon
Polarizability	80.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65428

KEGG Compound ID

C11186

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

Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]

Showing NP-Card for Nonactin (NP0002902)

MOL for NP0002902 (Nonactin)

3D MOL for NP0002902 (Nonactin)

3D SDF for NP0002902 (Nonactin)

3D-SDF for NP0002902 (Nonactin)

PDB for NP0002902 (Nonactin)

3D PDB for NP0002902 (Nonactin)

SMILES for NP0002902 (Nonactin)

INCHI for NP0002902 (Nonactin)

Structure for NP0002902 (Nonactin)

3D Structure for NP0002902 (Nonactin)