NP-MRD: Showing NP-Card for Antimycin A9 (NP0028153)

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Record Information

Version

2.0

Created at

2021-06-19 20:07:01 UTC

Updated at

2021-06-29 23:54:45 UTC

NP-MRD ID

NP0028153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antimycin A9

Provided By

JEOL Database JEOL Logo

Description

Antimycin A9 is found in Streptomyces sp. K01-0031. Antimycin A9 was first documented in 2005 (Shiomi, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122073D          

 74 76  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
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 34 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
  5 50  1  0
  4 48  1  0
  4 49  1  0
  3 46  1  0
  3 47  1  0
  2 44  1  0
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  1 41  1  0
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 18 59  1  0
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 17 58  1  0
 24 62  1  0
 20 60  1  0
 28 63  1  0
  9 51  1  0
 11 55  1  0
 12 56  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
M  END


  Mrv1652306192122073D          

 74 76  0  0  0  0            999 V2000
   -0.0913    2.3689   -5.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    1.7297   -4.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9474    2.5051   -3.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3747    2.7676   -2.7932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1522    1.5002   -2.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4386    0.7546   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    1.1908   -0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -0.4414   -1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.0488    0.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5224   -2.4124    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -0.1787    1.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3714    0.7416    1.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.2143    3.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    0.8662    4.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    2.2239    3.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    2.4521    2.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375    3.4166    3.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599    4.1596    4.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    3.9369    5.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    4.6309    6.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    5.6173    6.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    6.1138    6.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    2.9637    4.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    2.7840    5.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    0.5944    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    0.1101    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    1.8187    0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    2.4207   -0.6295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7196    3.9196   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    1.8231   -2.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4158    0.6001   -2.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466    0.2838   -3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    0.9433   -4.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -1.0055   -3.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7647   -2.2294   -3.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -3.2607   -2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -4.4036   -2.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -4.5290   -3.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -3.5147   -4.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -2.3728   -4.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    1.8284   -6.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5290    0.6972   -4.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6404    1.9718   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1163   -3.0136   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5968   -2.3124    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -0.7937    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    1.1786    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.8859    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    3.5908    2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    4.9002    4.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    4.3415    6.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    5.9558    7.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    2.0144    5.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    2.2698   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    4.3165    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    4.1416   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    4.4610   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    2.5324   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160   -1.0495   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -0.9667   -4.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -3.1813   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -5.1970   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -5.4195   -4.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -3.6148   -5.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -1.5964   -5.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 40 35  1  0  0  0  0
 15 13  1  0  0  0  0
 34 35  1  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 19 20  1  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
 35 36  2  0  0  0  0
 21 61  1  0  0  0  0
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 21 22  2  0  0  0  0
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 36 37  1  0  0  0  0
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 28 30  1  0  0  0  0
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  9 11  1  0  0  0  0
 11 25  1  0  0  0  0
 18 19  2  0  0  0  0
 25 27  1  0  0  0  0
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 13 14  2  0  0  0  0
 23 15  2  0  0  0  0
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 31 32  1  0  0  0  0
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 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C([H])=C1N([H])C([H])=O)C(=O)N([H])[C@@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34N2O9/c1-4-5-12-21-26(40-23(33)15-19-10-7-6-8-11-19)18(3)39-29(37)24(17(2)38-28(21)36)31-27(35)20-13-9-14-22(25(20)34)30-16-32/h6-11,13-14,16-18,21,24,26,34H,4-5,12,15H2,1-3H3,(H,30,32)(H,31,35)/t17-,18+,21-,24-,26+/m1/s1

> <INCHI_KEY>
NAEDADOYRYAJDM-IINMCCOLSA-N

> <FORMULA>
C29H34N2O9

> <MOLECULAR_WEIGHT>
554.596

> <EXACT_MASS>
554.226430683

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.5268865891896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 2-phenylacetate

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.463179933666668

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422264782292086

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.510311860761116

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8657022505888912

> <JCHEM_POLAR_SURFACE_AREA>
157.32999999999998

> <JCHEM_REFRACTIVITY>
143.62059999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl phenylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
   -0.0913    2.3689   -5.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    1.7297   -4.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    2.5051   -3.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    2.7676   -2.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    1.5002   -2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    0.7546   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    1.1908   -0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -0.4414   -1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.0488    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -2.4124    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0266   -4.4036   -2.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1376   -3.5147   -4.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -2.3728   -4.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7299   -0.7937    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    1.1786    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.8859    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    3.5908    2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    4.9002    4.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    4.3415    6.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    5.9558    7.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    2.0144    5.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    2.2698   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    4.3165    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    4.1416   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    4.4610   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    2.5324   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160   -1.0495   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -0.9667   -4.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -3.1813   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4891   -3.6148   -5.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -1.5964   -5.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.091   2.369  -5.864  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.843   1.730  -4.849  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.947   2.505  -3.533  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.375   2.768  -2.793  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.152   1.500  -2.387  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.439   0.755  -1.269  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.494   1.191  -0.604  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.045  -0.441  -1.032  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.840  -1.049   0.271  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.522  -2.412   0.228  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.410  -0.179   1.428  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.371   0.742   1.919  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.367   1.214   3.207  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.201   0.866   4.041  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.664   2.224   3.582  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.799   2.452   2.793  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.737   3.417   3.171  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.560   4.160   4.341  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.446   3.937   5.148  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.192   4.631   6.347  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.943   5.617   6.931  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.991   6.114   6.546  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.505   2.964   4.768  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.567   2.784   5.620  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.630   0.594   0.893  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.740   0.110   0.714  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.227   1.819   0.430  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.990   2.421  -0.630  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.720   3.920  -0.551  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.638   1.823  -2.029  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.416   0.600  -2.165  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.847   0.284  -3.418  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.609   0.943  -4.423  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.630  -1.006  -3.411  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.765  -2.229  -3.574  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.813  -3.261  -2.627  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.027  -4.404  -2.782  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.187  -4.529  -3.887  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.138  -3.515  -4.841  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.926  -2.373  -4.689  0.00  0.00           C+0
HETATM   41  H   UNK     0      -0.039   1.828  -6.815  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.131   2.341  -5.526  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.186   3.411  -6.052  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.529   0.697  -4.662  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.845   1.667  -5.290  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.416   3.476  -3.739  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.640   1.972  -2.872  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.006   3.405  -3.423  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.134   3.360  -1.904  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.152   0.814  -3.241  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.236  -1.222   0.407  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.116  -3.014  -0.593  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.376  -2.960   1.164  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.597  -2.312   0.045  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.730  -0.794   2.276  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.209   1.179   1.205  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.993   1.886   1.887  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.617   3.591   2.554  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.311   4.900   4.600  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.336   4.341   6.815  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.471   5.956   7.870  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.085   2.014   5.286  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.059   2.270  -0.432  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.103   4.316   0.396  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.650   4.142  -0.556  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.205   4.461  -1.368  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.031   2.532  -2.770  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.216  -1.050  -2.485  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.365  -0.967  -4.224  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.462  -3.181  -1.757  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.070  -5.197  -2.041  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.576  -5.420  -4.008  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.489  -3.615  -5.707  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.881  -1.596  -5.451  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1   44   45                                             
CONECT    3    4    2   46   47                                             
CONECT    4    5    3   48   49                                             
CONECT    5    4   30    6   50                                             
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   11   10   51                                             
CONECT   10    9   52   53   54                                             
CONECT   11    9   25   12   55                                             
CONECT   12   11   13   56                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   13   23   16                                                  
CONECT   16   17   15   57                                                  
CONECT   17   16   18   58                                                  
CONECT   18   17   19   59                                                  
CONECT   19   20   18   23                                                  
CONECT   20   19   21   60                                                  
CONECT   21   20   61   22                                                  
CONECT   22   21                                                            
CONECT   23   24   19   15                                                  
CONECT   24   23   62                                                       
CONECT   25   11   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   30   27   29   63                                             
CONECT   29   28   64   65   66                                             
CONECT   30   31   28    5   67                                             
CONECT   31   30   32                                                       
CONECT   32   33   34   31                                                  
CONECT   33   32                                                            
CONECT   34   35   32   68   69                                             
CONECT   35   40   34   36                                                  
CONECT   36   35   37   70                                                  
CONECT   37   36   38   71                                                  
CONECT   38   37   39   72                                                  
CONECT   39   40   38   73                                                  
CONECT   40   39   35   74                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   24                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
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    0.2085    1.1786    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.8859    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    3.5908    2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    4.9002    4.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    4.3415    6.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    5.9558    7.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    2.0144    5.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    2.2698   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    4.3165    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    4.1416   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    4.4610   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    2.5324   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160   -1.0495   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -0.9667   -4.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -3.1813   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -5.1970   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -5.4195   -4.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -3.6148   -5.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -1.5964   -5.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  2  0
 16 17  2  0
 17 18  1  0
 40 35  1  0
 15 13  1  0
 34 35  1  0
 23 24  1  0
 30 31  1  0
 19 20  1  0
  5  4  1  0
 20 21  1  0
 35 36  2  0
 21 61  1  0
  4  3  1  0
 21 22  2  0
 32 33  2  0
  3  2  1  0
 36 37  1  0
  2  1  1  0
 37 38  2  0
 28 30  1  0
 30  5  1  0
  5  6  1  0
  6  8  1  0
  8  9  1  0
  9 11  1  0
 11 25  1  0
 18 19  2  0
 25 27  1  0
 27 28  1  0
 32 34  1  0
 25 26  2  0
 19 23  1  0
 11 12  1  0
 12 13  1  0
 38 39  1  0
 13 14  2  0
 23 15  2  0
  6  7  2  0
 31 32  1  0
 28 29  1  0
 15 16  1  0
  9 10  1  0
 30 67  1  0
 34 68  1  0
 34 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
  5 50  1  0
  4 48  1  0
  4 49  1  0
  3 46  1  0
  3 47  1  0
  2 44  1  0
  2 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 18 59  1  0
 16 57  1  0
 17 58  1  0
 24 62  1  0
 20 60  1  0
 28 63  1  0
  9 51  1  0
 11 55  1  0
 12 56  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄N₂O₉

Average Mass

554.5960 Da

Monoisotopic Mass

554.22643 Da

IUPAC Name

(2R,3R,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 2-phenylacetate

Traditional Name

(2R,3R,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl phenylacetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C([H])C([H])=C1N([H])C([H])=O)C(=O)N([H])[C@@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H34N2O9/c1-4-5-12-21-26(40-23(33)15-19-10-7-6-8-11-19)18(3)39-29(37)24(17(2)38-28(21)36)31-27(35)20-13-9-14-22(25(20)34)30-16-32/h6-11,13-14,16-18,21,24,26,34H,4-5,12,15H2,1-3H3,(H,30,32)(H,31,35)/t17-,18+,21-,24-,26+/m1/s1

InChI Key

NAEDADOYRYAJDM-IINMCCOLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 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	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, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	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 sp. K01-0031	JEOL database	Shiomi, K., et al, J. Antibiotics 58, 74 (2005)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.52	ALOGPS
logP	4.46	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	157.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.62 m³·mol⁻¹	ChemAxon
Polarizability	56.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

Shiomi, K., et al. (2005). Shiomi, K., et al, J. Antibiotics 58, 74 (2005). J. Antibiotics.

Showing NP-Card for Antimycin A9 (NP0028153)

MOL for NP0028153 (Antimycin A9)

3D MOL for NP0028153 (Antimycin A9)

3D SDF for NP0028153 (Antimycin A9)

3D-SDF for NP0028153 (Antimycin A9)

PDB for NP0028153 (Antimycin A9)

3D PDB for NP0028153 (Antimycin A9)

SMILES for NP0028153 (Antimycin A9)

INCHI for NP0028153 (Antimycin A9)

Structure for NP0028153 (Antimycin A9)

3D Structure for NP0028153 (Antimycin A9)