NP-MRD: Showing NP-Card for Ammonificin A (NP0008505)

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Record Information

Version

2.0

Created at

2020-12-09 06:04:41 UTC

Updated at

2021-07-15 17:00:36 UTC

NP-MRD ID

NP0008505

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ammonificin A

Provided By

NPAtlas

Description

(3S,4S)-8-[(1R)-2-amino-1-hydroxyethyl]-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-3,4-dihydro-2H-1-benzopyran-5-ol belongs to the class of organic compounds known as neoflavans. These are neoflavonoids with a structure based on a 3,4-dihydro-4-aryl-2H-1-benzopyran skeleton. Ammonificin A is found in Thermovibrio ammonificans. Based on a literature review very few articles have been published on (3S,4S)-8-[(1R)-2-amino-1-hydroxyethyl]-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-3,4-dihydro-2H-1-benzopyran-5-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106103D          

 53 56  0  0  0  0            999 V2000
    5.9917   -3.0946    0.5969 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.3328   -1.8124    0.8766 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0544   -1.8075    0.0837 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4308   -1.9354   -1.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -0.5702    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.4430    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.5906    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242106103D          

 53 56  0  0  0  0            999 V2000
    5.9917   -3.0946    0.5969 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.3328   -1.8124    0.8766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2773    3.6016    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -2.4634   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -1.2836   -2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.2800   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.8917   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   -1.5837   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919   -2.5395    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521   -3.9491    2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -2.1019    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.1218   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    3.1950   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    5.0662   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    5.1063    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    1.0042    1.2918 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 11  5  1  0  0  0  0
 22 16  1  0  0  0  0
 31 24  1  0  0  0  0
 23 10  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  1  0  0  0
  4 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  9 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  6  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  6  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 28 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008505

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[C@]2([H])C([H])([H])OC3=C(C(O[H])=C([H])C([H])=C3[C@@]([H])(O[H])C([H])([H])N([H])[H])[C@]2([H])C2=C([H])C([H])=C(O[H])C(Br)=C2[H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H22BrNO6/c24-16-8-12(4-6-17(16)27)21-20(31-14-3-1-2-13(26)9-14)11-30-23-15(19(29)10-25)5-7-18(28)22(21)23/h1-9,19-21,26-29H,10-11,25H2/t19-,20+,21+/m0/s1

> <INCHI_KEY>
FLXXHDISQKOVSO-PWRODBHTSA-N

> <FORMULA>
C23H22BrNO6

> <MOLECULAR_WEIGHT>
488.334

> <EXACT_MASS>
487.06305

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.25645683064711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-8-[(1R)-2-amino-1-hydroxyethyl]-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-3,4-dihydro-2H-1-benzopyran-5-ol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.378211739703985

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.429632404125417

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.997139212022359

> <JCHEM_PKA_STRONGEST_BASIC>
8.897727410394058

> <JCHEM_POLAR_SURFACE_AREA>
125.40000000000002

> <JCHEM_REFRACTIVITY>
118.62120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-8-[(1R)-2-amino-1-hydroxyethyl]-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-3,4-dihydro-2H-1-benzopyran-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    5.9917   -3.0946    0.5969 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -1.8124    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -1.8075    0.0837 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4308   -1.9354   -1.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -0.5702    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.4430    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.5906    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    1.7479    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    2.8804    0.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    0.7488   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -0.3871   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -1.3635   -1.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -1.4419   -1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -0.4784   -1.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2465   -1.0384   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -1.4148    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -1.2991   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -1.7011   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2482   -2.2384    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -2.3761    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231   -2.9338    2.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -1.9794    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.8529   -0.9182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8516    1.9358   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    3.1338   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    4.1720   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    4.0630    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    5.1370    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    2.9068    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    2.8037    2.6776 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    1.8860    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -3.5069   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0110   -2.9306    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -1.0104    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677   -1.7357    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -2.7196    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -1.3023   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    0.3725    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    2.4014    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    3.6016    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -2.4634   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -1.2836   -2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.2800   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.8917   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   -1.5837   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919   -2.5395    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521   -3.9491    2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -2.1019    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.1218   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    3.1950   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    5.0662   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    5.1063    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    1.0042    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 11  5  1  0
 22 16  1  0
 31 24  1  0
 23 10  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  1
  4 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  6
 17 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  6
 25 50  1  0
 26 51  1  0
 28 52  1  0
 31 53  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  N   UNK     0       5.992  -3.095   0.597  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.333  -1.812   0.877  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.054  -1.808   0.084  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.431  -1.935  -1.274  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.268  -0.570   0.296  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.683   0.443   1.128  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.932   1.591   1.311  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.716   1.748   0.644  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.933   2.880   0.799  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.297   0.749  -0.183  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.055  -0.387  -0.355  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.588  -1.363  -1.199  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.315  -1.442  -1.745  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.676  -0.478  -1.118  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.246  -1.038  -0.009  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.558  -1.415   0.088  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.505  -1.299  -0.903  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.834  -1.701  -0.747  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.248  -2.238   0.430  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.347  -2.376   1.449  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.823  -2.934   2.638  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.050  -1.979   1.285  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.020   0.853  -0.918  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.852   1.936  -0.475  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.960   3.134  -1.190  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.752   4.172  -0.815  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.502   4.063   0.333  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.305   5.137   0.698  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.446   2.907   1.094  0.00  0.00           C+0
HETATM   30 Br   UNK     0      -3.504   2.804   2.678  0.00  0.00          Br+0
HETATM   31  C   UNK     0      -1.630   1.886   0.672  0.00  0.00           C+0
HETATM   32  H   UNK     0       5.651  -3.507  -0.303  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.011  -2.931   0.518  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.995  -1.010   0.517  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.168  -1.736   1.965  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.455  -2.720   0.299  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.854  -1.302  -1.770  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.615   0.373   1.668  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.251   2.401   1.969  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.277   3.602   1.421  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.091  -2.463  -1.592  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.377  -1.284  -2.837  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.437  -0.280  -1.897  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.279  -0.892  -1.861  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.540  -1.584  -1.571  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.292  -2.539   0.512  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.752  -3.949   2.699  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.365  -2.102   2.108  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.337   1.122  -1.981  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.353   3.195  -2.100  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.775   5.066  -1.433  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.875   5.106   1.533  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.607   1.004   1.292  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    1    3   34   35                                             
CONECT    3    2    4    5   36                                             
CONECT    4    3   37                                                       
CONECT    5    3    6   11                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8   39                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   40                                                       
CONECT   10    8   11   23                                                  
CONECT   11   10   12    5                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   41   42                                             
CONECT   14   13   15   23   43                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   44                                                  
CONECT   18   17   19   45                                                  
CONECT   19   18   20   46                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   47                                                       
CONECT   22   20   16   48                                                  
CONECT   23   14   24   10   49                                             
CONECT   24   23   25   31                                                  
CONECT   25   24   26   50                                                  
CONECT   26   25   27   51                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   52                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   53                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   28                                                            
CONECT   53   31                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

RDKit          3D

53 56  0  0  0  0  0  0  0  0999 V2000
    5.9917   -3.0946    0.5969 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -1.8124    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -1.8075    0.0837 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4308   -1.9354   -1.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6830    0.4430    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.5906    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    1.7479    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    2.8804    0.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5880   -1.3635   -1.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -1.4419   -1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -0.4784   -1.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2465   -1.0384   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -1.4148    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -1.2991   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -1.7011   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2482   -2.2384    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -2.3761    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231   -2.9338    2.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -1.9794    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.8529   -0.9182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8516    1.9358   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    3.1338   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    4.1720   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    4.0630    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    5.1370    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    2.9068    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    2.8037    2.6776 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    1.8860    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -3.5069   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0110   -2.9306    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -1.0104    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677   -1.7357    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -2.7196    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -1.3023   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    0.3725    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    2.4014    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    3.6016    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -2.4634   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -1.2836   -2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.2800   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.8917   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   -1.5837   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919   -2.5395    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521   -3.9491    2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -2.1019    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.1218   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    3.1950   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    5.0662   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    5.1063    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    1.0042    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
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 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
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 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 11  5  1  0
 22 16  1  0
 31 24  1  0
 23 10  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  1
  4 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  6
 17 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  6
 25 50  1  0
 26 51  1  0
 28 52  1  0
 31 53  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂BrNO₆

Average Mass

488.3340 Da

Monoisotopic Mass

487.06305 Da

IUPAC Name

(3S,4S)-8-[(1R)-2-amino-1-hydroxyethyl]-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-3,4-dihydro-2H-1-benzopyran-5-ol

Traditional Name

(3S,4S)-8-[(1R)-2-amino-1-hydroxyethyl]-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-3,4-dihydro-2H-1-benzopyran-5-ol

CAS Registry Number

Not Available

SMILES

NC[C@H](O)C1=C2OC[C@@H](OC3=CC=CC(O)=C3)[C@@H](C3=CC(Br)=C(O)C=C3)C2=C(O)C=C1

InChI Identifier

InChI=1S/C23H22BrNO6/c24-16-8-12(4-6-17(16)27)21-20(31-14-3-1-2-13(26)9-14)11-30-23-15(19(29)10-25)5-7-18(28)22(21)23/h1-9,19-21,26-29H,10-11,25H2/t19-,20+,21+/m0/s1

InChI Key

FLXXHDISQKOVSO-PWRODBHTSA-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
Thermovibrio ammonificans	NPAtlas	19507867

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as neoflavans. These are neoflavonoids with a structure based on a 3,4-dihydro-4-aryl-2H-1-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Neoflavans

Direct Parent

Neoflavans

Alternative Parents

Substituents

Neoflavan
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
2-halophenol
2-bromophenol
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Bromobenzene
Aralkylamine
Halobenzene
Phenol
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Benzenoid
1,2-aminoalcohol
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Primary amine
Amine
Primary aliphatic amine
Aromatic alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.64	ALOGPS
logP	2.38	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	8.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	125.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.62 m³·mol⁻¹	ChemAxon
Polarizability	46.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003145

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024515

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44178862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ammonificin A (NP0008505)

MOL for NP0008505 (Ammonificin A)

3D MOL for NP0008505 (Ammonificin A)

3D SDF for NP0008505 (Ammonificin A)

3D-SDF for NP0008505 (Ammonificin A)

PDB for NP0008505 (Ammonificin A)

3D PDB for NP0008505 (Ammonificin A)

SMILES for NP0008505 (Ammonificin A)

INCHI for NP0008505 (Ammonificin A)

Structure for NP0008505 (Ammonificin A)

3D Structure for NP0008505 (Ammonificin A)