NP-MRD: Showing NP-Card for Azoxymycin B (NP0014946)

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Record Information

Version

2.0

Created at

2021-01-05 23:58:40 UTC

Updated at

2021-07-15 17:18:37 UTC

NP-MRD ID

NP0014946

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Azoxymycin B

Provided By

NPAtlas

Description

4-[(1E,3E)-4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}buta-1,3-dien-1-yl]-N-({4-[(1E,3E)-4-carboxybuta-1,3-dien-1-yl]phenyl}imino)benzen-1-imine oxide belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen. Azoxymycin B is found in Streptomyces and Streptomyces chattanoogensis. Based on a literature review very few articles have been published on 4-[(1E,3E)-4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}buta-1,3-dien-1-yl]-N-({4-[(1E,3E)-4-carboxybuta-1,3-dien-1-yl]phenyl}imino)benzen-1-imine oxide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117123D          

 64 65  0  0  0  0            999 V2000
  -11.9163   -0.9862    3.9984 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6653   -0.8108    3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6183   -1.0942    4.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5346   -0.3050    1.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0962   -0.2501    1.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8689    0.2540    0.1407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4320    0.2350   -0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066    1.4158   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3696    2.5107   -0.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    1.5171   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969    0.4493   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8555   -0.5069   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.6958   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0096   -0.7716   -2.6114 O   0  5  0  0  0  1  0  0  0  0  0  0
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   10.4622    0.6508   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122    0.5138   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1643    1.4657    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7449    0.3961   -0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9082    2.5882    0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372    0.7318   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1272   -1.0418    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6318   -1.2678    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2617    1.3079    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497   -0.6773   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
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 22 53  1  0  0  0  0
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 31 59  1  0  0  0  0
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 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 38 64  1  0  0  0  0
M  CHG  2  18   1  19  -1
M  END

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
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  -10.6653   -0.8108    3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9107    3.4190   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 38 64  1  0
M  CHG  2  18   1  19  -1
M  END


  Mrv1652306242117123D          

 64 65  0  0  0  0            999 V2000
  -11.9163   -0.9862    3.9984 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6653   -0.8108    3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6183   -1.0942    4.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5346   -0.3050    1.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1605   -1.6958   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -1.7270   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -0.5793   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -0.6059   -1.4215 N   0  3  0  0  0  4  0  0  0  0  0  0
    4.0096   -0.7716   -2.6114 O   0  5  0  0  0  1  0  0  0  0  0  0
    4.0403   -0.4629   -0.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -0.4698   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -1.5905   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5710   -1.5266   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601   -0.3800   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130   -0.3913   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622    0.6508   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122    0.5138   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7242    1.5289    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1643    1.4657    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7449    0.3961   -0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9082    2.5882    0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372    0.7318   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.7023   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    0.6124   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.6437   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4899   -0.5646   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7922   -1.1479   -1.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8927   -0.6648   -0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0057   -1.0351    5.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8249   -1.0778    3.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0456    0.6710    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1272   -1.0418    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5912    0.4716    2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6318   -1.2678    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2617    1.3079    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497   -0.6773   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    2.4705   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826   -0.5165   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    1.5110   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -1.4646   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -2.6165   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -2.6723   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -2.4965   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241   -2.4384   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2403   -1.3283   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6004    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3658   -0.4316   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2357    2.4626    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9107    3.4190   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9942    1.6674    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    1.5753    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    1.5262   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    1.5924   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4876   -0.1444   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 17 34  1  0  0  0  0
 34 35  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 35 14  1  0  0  0  0
 33 21  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  1  0  0  0
  7 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 38 64  1  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_ID>
NP0014946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C1=C([H])C([H])=C(\N=[N+](/[O-])C2=C([H])C([H])=C(\C([H])=C(/[H])\C(\[H])=C(/[H])C(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N4O7/c28-24(32)18-17-23(27(36)37)29-25(33)7-3-1-5-20-11-15-22(16-12-20)31(38)30-21-13-9-19(10-14-21)6-2-4-8-26(34)35/h1-16,23H,17-18H2,(H2,28,32)(H,29,33)(H,34,35)(H,36,37)/b5-1+,6-2+,7-3+,8-4+,31-30-/t23-/m1/s1

> <INCHI_KEY>
YUKFJTPWSMXPSM-XKWURUNZSA-N

> <FORMULA>
C27H26N4O7

> <MOLECULAR_WEIGHT>
518.526

> <EXACT_MASS>
518.180149193

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
56.506602450243264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-1-{4-[(1E,3E)-4-{[(1R)-3-carbamoyl-1-carboxypropyl]carbamoyl}buta-1,3-dien-1-yl]phenyl}-2-{4-[(1E,3E)-4-carboxybuta-1,3-dien-1-yl]phenyl}diazen-1-ium-1-olate

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
1.424749688861588

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.847054702798082

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.299611904952839

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4084799728846654

> <JCHEM_POLAR_SURFACE_AREA>
185.21999999999997

> <JCHEM_REFRACTIVITY>
145.67510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-1-{4-[(1E,3E)-4-{[(1R)-3-carbamoyl-1-carboxypropyl]carbamoyl}buta-1,3-dien-1-yl]phenyl}-2-{4-[(1E,3E)-4-carboxybuta-1,3-dien-1-yl]phenyl}diazen-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
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   -5.2778    1.5171   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969    0.4493   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    0.5499   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.5200   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.5069   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2206   -1.7270   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3587   -0.6059   -1.4215 N   0  0  0  0  0  4  0  0  0  0  0  0
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    7.5710   -1.5266   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601   -0.3800   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130   -0.3913   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622    0.6508   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122    0.5138   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7242    1.5289    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1643    1.4657    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7449    0.3961   -0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9082    2.5882    0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372    0.7318   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.7023   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    0.6124   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.6437   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4899   -0.5646   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7922   -1.1479   -1.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8927   -0.6648   -0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0456    0.6710    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1272   -1.0418    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6318   -1.2678    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2617    1.3079    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497   -0.6773   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    2.4705   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826   -0.5165   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    1.5110   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -1.4646   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -2.6165   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -2.6723   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -2.4965   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241   -2.4384   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2403   -1.3283   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6004    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3658   -0.4316   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2357    2.4626    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9107    3.4190   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9942    1.6674    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    1.5753    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    1.5262   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    1.5924   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4876   -0.1444   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  1  0
 32 33  2  0
 17 34  1  0
 34 35  2  0
  6 36  1  0
 36 37  2  0
 36 38  1  0
 35 14  1  0
 33 21  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  1
  7 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 38 64  1  0
M  CHG  2  18   1  19  -1
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  N   UNK     0     -11.916  -0.986   3.998  0.00  0.00           N+0
HETATM    2  C   UNK     0     -10.665  -0.811   3.362  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.618  -1.094   4.012  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.535  -0.305   1.955  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.096  -0.250   1.542  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.869   0.254   0.141  0.00  0.00           C+0
HETATM    7  N   UNK     0      -7.432   0.235  -0.065  0.00  0.00           N+0
HETATM    8  C   UNK     0      -6.707   1.416  -0.299  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.370   2.511  -0.326  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.278   1.517  -0.514  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.497   0.449  -0.504  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.062   0.550  -0.719  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.307  -0.520  -0.704  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.856  -0.507  -0.910  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.161  -1.696  -0.861  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.221  -1.727  -1.036  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.946  -0.579  -1.264  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.359  -0.606  -1.422  0.00  0.00           N+1
HETATM   19  O   UNK     0       4.010  -0.772  -2.611  0.00  0.00           O-1
HETATM   20  N   UNK     0       4.040  -0.463  -0.369  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.450  -0.470  -0.388  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.178  -1.591  -0.680  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.571  -1.527  -0.668  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.260  -0.380  -0.373  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.713  -0.391  -0.374  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.462   0.651  -0.106  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.912   0.514  -0.138  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.724   1.529   0.124  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.164   1.466   0.111  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.745   0.396  -0.163  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.908   2.588   0.402  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.537   0.732  -0.084  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.137   0.702  -0.088  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.244   0.612  -1.313  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.138   0.644  -1.138  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.490  -0.565  -0.909  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.792  -1.148  -1.761  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.893  -0.665  -0.917  0.00  0.00           O+0
HETATM   39  H   UNK     0     -12.006  -1.035   5.038  0.00  0.00           H+0
HETATM   40  H   UNK     0     -12.825  -1.078   3.471  0.00  0.00           H+0
HETATM   41  H   UNK     0     -11.046   0.671   1.838  0.00  0.00           H+0
HETATM   42  H   UNK     0     -11.127  -1.042   1.349  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.591   0.472   2.222  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.632  -1.268   1.618  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.262   1.308   0.079  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.950  -0.677  -0.036  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.791   2.470  -0.689  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.983  -0.517  -0.327  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.628   1.511  -0.890  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.833  -1.465  -0.524  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.715  -2.616  -0.682  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.750  -2.672  -0.993  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.638  -2.497  -0.912  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.124  -2.438  -0.905  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.240  -1.328  -0.611  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.003   1.600   0.135  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.366  -0.432  -0.379  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.236   2.463   0.362  0.00  0.00           H+0
HETATM   59  H   UNK     0      14.911   3.419  -0.213  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.994   1.667   0.157  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.542   1.575   0.140  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.807   1.526  -1.494  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.637   1.592  -1.185  0.00  0.00           H+0
HETATM   64  H   UNK     0     -11.488  -0.144  -1.518  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   41   42                                             
CONECT    5    4    6   43   44                                             
CONECT    6    5    7   36   45                                             
CONECT    7    6    8   46                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   47                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   16   51                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23   53                                                  
CONECT   23   22   24   54                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   55                                                  
CONECT   26   25   27   56                                                  
CONECT   27   26   28   57                                                  
CONECT   28   27   29   58                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   59                                                       
CONECT   32   24   33   60                                                  
CONECT   33   32   21   61                                                  
CONECT   34   17   35   62                                                  
CONECT   35   34   14   63                                                  
CONECT   36    6   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   64                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   38                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END

RDKit          3D

64 65  0  0  0  0  0  0  0  0999 V2000
  -11.9163   -0.9862    3.9984 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6653   -0.8108    3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6183   -1.0942    4.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5346   -0.3050    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0962   -0.2501    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8689    0.2540    0.1407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4320    0.2350   -0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066    1.4158   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3696    2.5107   -0.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    1.5171   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969    0.4493   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    0.5499   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.5200   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.5069   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.6958   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -1.7270   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -0.5793   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -0.6059   -1.4215 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0096   -0.7716   -2.6114 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.0403   -0.4629   -0.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -0.4698   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -1.5905   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5710   -1.5266   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601   -0.3800   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130   -0.3913   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622    0.6508   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122    0.5138   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7242    1.5289    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1643    1.4657    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7449    0.3961   -0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9082    2.5882    0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372    0.7318   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.7023   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    0.6124   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.6437   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4899   -0.5646   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7922   -1.1479   -1.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8927   -0.6648   -0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0057   -1.0351    5.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8249   -1.0778    3.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0456    0.6710    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1272   -1.0418    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5912    0.4716    2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6318   -1.2678    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2617    1.3079    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497   -0.6773   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    2.4705   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826   -0.5165   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    1.5110   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -1.4646   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -2.6165   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -2.6723   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -2.4965   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241   -2.4384   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2403   -1.3283   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6004    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3658   -0.4316   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2357    2.4626    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9107    3.4190   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9942    1.6674    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    1.5753    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    1.5262   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    1.5924   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4876   -0.1444   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  1  0
 32 33  2  0
 17 34  1  0
 34 35  2  0
  6 36  1  0
 36 37  2  0
 36 38  1  0
 35 14  1  0
 33 21  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  1
  7 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 38 64  1  0
M  CHG  2  18   1  19  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₂₆N₄O₇

Average Mass

518.5260 Da

Monoisotopic Mass

518.18015 Da

IUPAC Name

(Z)-1-{4-[(1E,3E)-4-{[(1R)-3-carbamoyl-1-carboxypropyl]carbamoyl}buta-1,3-dien-1-yl]phenyl}-2-{4-[(1E,3E)-4-carboxybuta-1,3-dien-1-yl]phenyl}diazen-1-ium-1-olate

Traditional Name

(Z)-1-{4-[(1E,3E)-4-{[(1R)-3-carbamoyl-1-carboxypropyl]carbamoyl}buta-1,3-dien-1-yl]phenyl}-2-{4-[(1E,3E)-4-carboxybuta-1,3-dien-1-yl]phenyl}diazen-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

NC(=O)CCC(NC(=O)\C=C\C=C\C1=CC=C(C=C1)[N+]([O-])=NC1=CC=C(\C=C\C=C\C(O)=O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C27H26N4O7/c28-24(32)18-17-23(27(36)37)29-25(33)7-3-1-5-20-11-15-22(16-12-20)31(38)30-21-13-9-19(10-14-21)6-2-4-8-26(34)35/h1-16,23H,17-18H2,(H2,28,32)(H,29,33)(H,34,35)(H,36,37)/b5-1+,6-2+,7-3+,8-4+,31-30?

InChI Key

YUKFJTPWSMXPSM-XKWURUNZSA-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	NPAtlas	26623715
Streptomyces chattanoogensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Triarylamines

Alternative Parents

Substituents

Tertiary aromatic amine
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Medium-chain fatty acid
Styrene
Amino fatty acid
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Amino acid
Amino acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	3.48	ALOGPS
logP	1.42	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-0.41	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	185.22 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	145.68 m³·mol⁻¹	ChemAxon
Polarizability	56.51 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA020160

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588706

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Azoxymycin B (NP0014946)

MOL for NP0014946 (Azoxymycin B)

3D MOL for NP0014946 (Azoxymycin B)

3D SDF for NP0014946 (Azoxymycin B)

3D-SDF for NP0014946 (Azoxymycin B)

PDB for NP0014946 (Azoxymycin B)

3D PDB for NP0014946 (Azoxymycin B)

SMILES for NP0014946 (Azoxymycin B)

INCHI for NP0014946 (Azoxymycin B)

Structure for NP0014946 (Azoxymycin B)

3D Structure for NP0014946 (Azoxymycin B)