NP-MRD: Showing NP-Card for Antimycin A7a (NP0023541)

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Record Information

Version

1.0

Created at

2021-01-06 08:36:41 UTC

Updated at

2021-07-15 17:42:02 UTC

NP-MRD ID

NP0023541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antimycin A7a

Provided By

NPAtlas

Description

Antimycin A7a is found in Streptomyces sp. and Streptomyces wadayamensis. It was first documented in 1997 (PMID: 9360616). Based on a literature review very few articles have been published on Antimycin A7a.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120423D          

 73 74  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
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 11 53  1  0
 12 54  1  6
 13 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 25 61  1  0
 29 62  1  1
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  6
 35 67  1  1
 36 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END


  Mrv1652306242120423D          

 73 74  0  0  0  0            999 V2000
   -3.1327   -3.7299   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -3.1126    1.0311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1849   -2.7656    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -1.9316    1.5553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8667   -0.8394    0.5009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0570    0.3055    1.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7162   -0.1880    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -0.3919    2.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -0.4447    0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.5905   -0.6283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9106   -2.0590   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    0.2859   -1.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8229    0.1600   -0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -0.4148   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -0.8054   -2.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -0.5913   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756   -0.1848    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472   -0.3218    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591   -0.8982    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -1.3172   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6560   -1.9058   -0.9727 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9330   -2.1322   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364   -1.8597    0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -1.1558   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450   -1.6077   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    1.7014   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    2.4838   -1.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    2.2350   -0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    2.2186    0.2584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8400    3.6800    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    1.5000    0.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0761    2.3773    0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0191    3.7304   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3656   -0.4254   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -2.2447   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -2.7376   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -2.1846   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -0.1387   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5486    0.2600    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219    0.0063    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5651   -0.9931    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082   -2.2179   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970   -2.6062   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -1.6518   -2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    1.8093    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    3.8024    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7196    4.0979    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    1.1093   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3449    4.0374    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4484    2.7460   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 31  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31  6  1  0  0  0  0
 24 16  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
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  6 49  1  1  0  0  0
 10 50  1  6  0  0  0
 11 51  1  0  0  0  0
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 21 59  1  0  0  0  0
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 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N2O9/c1-13(2)10-11-18-22(37-24(32)14(3)4)16(6)36-26(34)20(15(5)35-25(18)33)28-23(31)17-8-7-9-19(21(17)30)27-12-29/h7-9,12-16,18,20,22,30H,10-11H2,1-6H3,(H,27,29)(H,28,31)/t15-,16+,18-,20+,22+/m1/s1

> <INCHI_KEY>
ZFUIXKUZSFLVKA-GNEWFCMESA-N

> <FORMULA>
C26H36N2O9

> <MOLECULAR_WEIGHT>
520.579

> <EXACT_MASS>
520.242080747

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.90948173194738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
4.159381335666668

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422264782292086

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.510311860761116

> <JCHEM_PKA_STRONGEST_BASIC>
-1.865702127641006

> <JCHEM_POLAR_SURFACE_AREA>
157.32999999999998

> <JCHEM_REFRACTIVITY>
132.6487

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.93e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
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   -3.7686   -3.1126    1.0311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1849   -2.7656    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -1.9316    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -0.8394    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7162   -0.1880    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5651   -0.9931    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082   -2.2179   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970   -2.6062   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -1.6518   -2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    1.8093    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    3.8024    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    4.2753    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    4.0979    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    1.1093   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    4.5898   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    4.0374    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    2.5147    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9014    2.6321    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    4.1415   -2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8223    4.4587   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4484    2.7460   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 10 12  1  0
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 13 14  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 20 24  2  0
 24 25  1  0
 12 26  1  0
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 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
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 35 37  1  0
 31  6  1  0
 24 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  1
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  4 45  1  0
  4 46  1  0
  5 47  1  0
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  6 49  1  1
 10 50  1  6
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 22 60  1  0
 25 61  1  0
 29 62  1  1
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 35 67  1  1
 36 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.133  -3.730  -0.176  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.769  -3.113   1.031  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.185  -2.766   0.711  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.982  -1.932   1.555  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.867  -0.839   0.501  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.057   0.306   1.131  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.716  -0.188   1.523  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.567  -0.392   2.789  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.345  -0.445   0.732  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.497  -0.591  -0.628  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.911  -2.059  -0.852  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.608   0.286  -1.202  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.823   0.160  -0.442  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.973  -0.415  -1.039  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.883  -0.805  -2.255  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.239  -0.591  -0.369  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.376  -0.185   0.933  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.547  -0.322   1.632  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.659  -0.898   1.004  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.561  -1.317  -0.298  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.656  -1.906  -0.973  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.933  -2.132  -0.451  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.336  -1.860   0.691  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.321  -1.156  -0.989  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.345  -1.608  -2.272  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.167   1.701  -1.375  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.012   2.484  -1.953  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.013   2.235  -0.990  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.655   2.219   0.258  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.840   3.680   0.656  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.986   1.500   0.209  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.076   2.377   0.374  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.028   2.642  -0.570  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.937   2.062  -1.681  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.125   3.580  -0.284  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.971   3.146   0.891  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.019   3.730  -1.508  0.00  0.00           C+0
HETATM   38  H   UNK     0      -3.326  -3.082  -1.053  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.523  -4.762  -0.332  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.026  -3.834  -0.076  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.773  -3.879   1.836  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.788  -3.699   0.813  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.272  -2.450  -0.349  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.614  -2.037   1.420  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.947  -2.245   1.793  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.447  -1.512   2.458  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.394  -1.281  -0.369  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.849  -0.401   0.252  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.676   0.554   2.047  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.366  -0.425  -1.270  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.674  -2.245  -0.049  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.082  -2.738  -0.654  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.431  -2.185  -1.799  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.819  -0.139  -2.229  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.847   0.487   0.526  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.549   0.260   1.447  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.622   0.006   2.647  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.565  -0.993   1.578  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.508  -2.218  -1.994  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.697  -2.606  -1.101  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.707  -1.652  -2.992  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.045   1.809   1.010  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.905   3.802   1.762  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.039   4.275   0.334  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.720   4.098   0.131  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.098   1.109  -0.823  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.722   4.590  -0.065  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.345   4.037   1.442  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.434   2.515   1.614  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.901   2.632   0.510  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.454   4.141  -2.368  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.822   4.459  -1.275  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.448   2.746  -1.808  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4   41                                             
CONECT    3    2   42   43   44                                             
CONECT    4    2    5   45   46                                             
CONECT    5    4    6   47   48                                             
CONECT    6    5    7   31   49                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   50                                             
CONECT   11   10   51   52   53                                             
CONECT   12   10   13   26   54                                             
CONECT   13   12   14   55                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18   56                                                  
CONECT   18   17   19   57                                                  
CONECT   19   18   20   58                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   23   60                                                  
CONECT   23   22                                                            
CONECT   24   20   25   16                                                  
CONECT   25   24   61                                                       
CONECT   26   12   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31   62                                             
CONECT   30   29   63   64   65                                             
CONECT   31   29   32    6   66                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   67                                             
CONECT   36   35   68   69   70                                             
CONECT   37   35   71   72   73                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   25                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END

RDKit          3D

73 74  0  0  0  0  0  0  0  0999 V2000
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   -0.7162   -0.1880    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4971   -0.5905   -0.6283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9106   -2.0590   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    0.2859   -1.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0191    3.7304   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0257   -3.8337   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3938   -1.2811   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6970   -2.6062   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -1.6518   -2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    1.8093    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    3.8024    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    4.2753    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    4.0979    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    1.1093   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    4.5898   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    4.0374    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    2.5147    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9014    2.6321    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    4.1415   -2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8223    4.4587   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4484    2.7460   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 20 24  2  0
 24 25  1  0
 12 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 31  6  1  0
 24 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  1
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  1
 10 50  1  6
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 25 61  1  0
 29 62  1  1
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  6
 35 67  1  1
 36 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(2R,3S,6S,7R,8R)-2,6-Dimethyl-8-(3-methylbutyl)-7-[(2-methylpropanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₂₆H₃₆N₂O₉

Average Mass

520.5790 Da

Monoisotopic Mass

520.24208 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)CC[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O

InChI Identifier

InChI=1S/C26H36N2O9/c1-13(2)10-11-18-22(37-24(32)14(3)4)16(6)36-26(34)20(15(5)35-25(18)33)28-23(31)17-8-7-9-19(21(17)30)27-12-29/h7-9,12-16,18,20,22,30H,10-11H2,1-6H3,(H,27,29)(H,28,31)/t15-,16+,18-,20+,22+/m1/s1

InChI Key

ZFUIXKUZSFLVKA-GNEWFCMESA-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.	NPAtlas	9360616
Streptomyces wadayamensis	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	2.97	ALOGPS
logP	4.16	ChemAxon
logS	-3.7	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	9	ChemAxon
Refractivity	132.65 m³·mol⁻¹	ChemAxon
Polarizability	54.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005394

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016357

Chemspider ID

8250899

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10075360

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Barrow CJ, Oleynek JJ, Marinelli V, Sun HH, Kaplita P, Sedlock DM, Gillum AM, Chadwick CC, Cooper R: Antimycins, inhibitors of ATP-citrate lyase, from a Streptomyces sp. J Antibiot (Tokyo). 1997 Sep;50(9):729-33. doi: 10.7164/antibiotics.50.729. [PubMed:9360616 ]

Showing NP-Card for Antimycin A7a (NP0023541)

MOL for NP0023541 (Antimycin A7a)

3D MOL for NP0023541 (Antimycin A7a)

3D SDF for NP0023541 (Antimycin A7a)

3D-SDF for NP0023541 (Antimycin A7a)

PDB for NP0023541 (Antimycin A7a)

3D PDB for NP0023541 (Antimycin A7a)

SMILES for NP0023541 (Antimycin A7a)

INCHI for NP0023541 (Antimycin A7a)

Structure for NP0023541 (Antimycin A7a)

3D Structure for NP0023541 (Antimycin A7a)