NP-MRD: Showing NP-Card for 5''-Dihydrohygromycin A (NP0006482)

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Record Information

Version

2.0

Created at

2020-12-09 03:29:20 UTC

Updated at

2021-07-15 16:54:55 UTC

NP-MRD ID

NP0006482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5''-Dihydrohygromycin A

Provided By

NPAtlas

Description

5''-Dihydrohygromycin A is found in Streptomyces and Streptomyces hygroscopicus. 5''-Dihydrohygromycin A was first documented in 2006 (PMID: 16873023). Based on a literature review very few articles have been published on (2E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-hexahydro-2H-1,3-benzodioxol-5-yl]-3-(4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}-3-hydroxyphenyl)-2-methylprop-2-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118283D          

 67 70  0  0  0  0            999 V2000
   -1.2195   -2.3936    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -1.3303    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -0.5950    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -0.7098    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -1.8739    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.8929    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.7239    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814   -0.8578    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    0.0436    0.4389 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3724    0.2595   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5636    1.0403   -1.4350 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9349    2.1801   -2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8411    1.1837    1.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393    1.4699    0.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7689    1.3065    0.3462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0804    2.1246   -0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -3.3907    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3844   -0.9124    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8836   -1.2636   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0667    1.0376   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6885    0.3336    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4929    2.5314   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609    1.6679    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369    2.8560   -0.9134 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
  3  4  1  0  0  0  0
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M  END

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
   -1.2195   -2.3936    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242118283D          

 67 70  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0006482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(\C([H])=C(\C(=O)N([H])[C@@]2([H])[C@@]([H])(O[H])[C@]3([H])OC([H])([H])O[C@]3([H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])=C([H])C([H])=C1O[C@]1([H])O[C@]([H])([C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,9,13-21,23,25-31H,7H2,1-2H3,(H,24,32)/b8-5+/t9-,13+,14-,15+,16+,17-,18-,19+,20-,21+,23+/m0/s1

> <INCHI_KEY>
STCSTCYFNDYMLS-CXUMOKCHSA-N

> <FORMULA>
C23H31NO12

> <MOLECULAR_WEIGHT>
513.496

> <EXACT_MASS>
513.184625442

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.842598178400216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-hexahydro-2H-1,3-benzodioxol-5-yl]-3-(4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}-3-hydroxyphenyl)-2-methylprop-2-enamide

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-1.918522145666666

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.131141917602795

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.664985150803714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0557012234472003

> <JCHEM_POLAR_SURFACE_AREA>
207.62999999999997

> <JCHEM_REFRACTIVITY>
118.55499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-hexahydro-2H-1,3-benzodioxol-5-yl]-3-(4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}-3-hydroxyphenyl)-2-methylprop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
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  1 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  9 43  1  1
 11 44  1  1
 12 45  1  1
 13 46  1  0
 13 47  1  0
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 14 49  1  0
 15 50  1  6
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 18 53  1  0
 20 54  1  0
 21 55  1  0
 24 56  1  0
 25 57  1  1
 26 58  1  6
 27 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  6
 32 63  1  0
 32 64  1  0
 34 65  1  6
 35 66  1  1
 36 67  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      -1.220  -2.394   1.896  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.803  -1.330   1.007  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.984  -0.595   0.299  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.465  -0.710   0.286  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.170  -1.874   0.193  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.544  -1.893   0.202  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.320  -0.724   0.305  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.681  -0.858   0.301  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.705   0.044   0.439  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.372   0.260  -0.785  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.614   0.708  -0.341  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.564   1.040  -1.435  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.935   2.180  -2.243  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.855  -0.008  -2.272  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.024  -0.458   0.530  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.109  -0.128   1.338  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.748  -0.578   1.374  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.442  -1.883   1.678  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.611   0.452   0.399  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.325   1.641   0.503  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.223   0.457   0.389  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.244  -1.193   0.993  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.951  -1.940   1.712  0.00  0.00           O+0
HETATM   24  N   UNK     0      -3.867  -0.224   0.174  0.00  0.00           N+0
HETATM   25  C   UNK     0      -5.315  -0.100   0.178  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.884  -0.579  -1.169  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.723   0.441  -2.103  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.368  -0.780  -0.893  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.454  -1.476   0.317  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.957   0.590  -0.704  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.212   0.443  -0.126  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.175   0.968   1.139  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.841   1.184   1.468  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.239   1.470   0.253  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.769   1.307   0.346  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.080   2.125  -0.546  0.00  0.00           O+0
HETATM   37  H   UNK     0      -1.285  -3.391   1.421  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.835  -2.375   2.834  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.198  -2.131   2.228  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.405   0.191  -0.356  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.592  -2.790   0.103  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.081  -2.822   0.129  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.445   1.061   0.789  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.435   1.574   0.327  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.508   1.450  -1.035  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.513   2.423  -3.140  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.862   3.031  -1.508  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.889   1.872  -2.438  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.263   0.358  -3.104  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.145  -1.395  -0.020  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.384  -0.912   1.876  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.882   0.089   2.229  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.476  -1.919   1.899  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.818   2.512   0.572  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.699   1.393   0.464  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.354   0.430  -0.451  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.781  -0.743   0.927  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.374  -1.477  -1.504  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.158   0.173  -2.947  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.884  -1.264  -1.722  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.344  -1.327   0.721  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.067   1.038  -1.720  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.688   0.334   1.896  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.655   1.978   1.145  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.493   2.531  -0.027  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.461   1.668   1.373  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.637   2.856  -0.913  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   22                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5    7   42                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17   43                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   15   44                                             
CONECT   12   11   13   14   45                                             
CONECT   13   12   46   47   48                                             
CONECT   14   12   49                                                       
CONECT   15   11   16   17   50                                             
CONECT   16   15   51                                                       
CONECT   17   15   18    9   52                                             
CONECT   18   17   53                                                       
CONECT   19    7   20   21                                                  
CONECT   20   19   54                                                       
CONECT   21   19    4   55                                                  
CONECT   22    2   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   56                                                  
CONECT   25   24   26   35   57                                             
CONECT   26   25   27   28   58                                             
CONECT   27   26   59                                                       
CONECT   28   26   29   30   60                                             
CONECT   29   28   61                                                       
CONECT   30   28   31   34   62                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   63   64                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   30   65                                             
CONECT   35   34   36   25   66                                             
CONECT   36   35   67                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    9                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

RDKit          3D

67 70  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
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  8  9  1  0
  9 10  1  0
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  7 19  1  0
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 34 35  1  0
 35 36  1  0
 21  4  1  0
 35 25  1  0
 17  9  1  0
 34 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  9 43  1  1
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 13 47  1  0
 13 48  1  0
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 29 61  1  0
 30 62  1  6
 32 63  1  0
 32 64  1  0
 34 65  1  6
 35 66  1  1
 36 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E)-N-[(3AS,4R,5R,6S,7R,7ar)-4,6,7-trihydroxy-hexahydro-2H-1,3-benzodioxol-5-yl]-3-(4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}-3-hydroxyphenyl)-2-methylprop-2-enimidate	Generator

Chemical Formula

C₂₃H₃₁NO₁₂

Average Mass

513.4960 Da

Monoisotopic Mass

513.18463 Da

IUPAC Name

(2E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-hexahydro-2H-1,3-benzodioxol-5-yl]-3-(4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}-3-hydroxyphenyl)-2-methylprop-2-enamide

Traditional Name

(2E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-hexahydro-2H-1,3-benzodioxol-5-yl]-3-(4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}-3-hydroxyphenyl)-2-methylprop-2-enamide

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@H]1O[C@@H](OC2=C(O)C=C(\C=C(/C)C(=O)N[C@H]3[C@@H](O)[C@@H]4OCO[C@@H]4[C@H](O)[C@H]3O)C=C2)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C23H31NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,9,13-21,23,25-31H,7H2,1-2H3,(H,24,32)/b8-5+/t9-,13+,14-,15+,16+,17-,18-,19+,20-,21+,23+/m0/s1

InChI Key

STCSTCYFNDYMLS-CXUMOKCHSA-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	16873023
Streptomyces hygroscopicus	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	-0.91	ALOGPS
logP	-1.9	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.56 m³·mol⁻¹	ChemAxon
Polarizability	51.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006428

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23187512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Palaniappan N, Ayers S, Gupta S, Habib el-S, Reynolds KA: Production of hygromycin A analogs in Streptomyces hygroscopicus NRRL 2388 through identification and manipulation of the biosynthetic gene cluster. Chem Biol. 2006 Jul;13(7):753-64. doi: 10.1016/j.chembiol.2006.05.013. [PubMed:16873023 ]

Showing NP-Card for 5''-Dihydrohygromycin A (NP0006482)

MOL for NP0006482 (5''-Dihydrohygromycin A)

3D MOL for NP0006482 (5''-Dihydrohygromycin A)

3D SDF for NP0006482 (5''-Dihydrohygromycin A)

3D-SDF for NP0006482 (5''-Dihydrohygromycin A)

PDB for NP0006482 (5''-Dihydrohygromycin A)

3D PDB for NP0006482 (5''-Dihydrohygromycin A)

SMILES for NP0006482 (5''-Dihydrohygromycin A)

INCHI for NP0006482 (5''-Dihydrohygromycin A)

Structure for NP0006482 (5''-Dihydrohygromycin A)

3D Structure for NP0006482 (5''-Dihydrohygromycin A)