MiMeDB: Showing metabocard for hygromycin B (MMDBc0054515)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:16:15 UTC

Update Date

2022-12-15 22:52:21 UTC

Metabolite ID

MMDBc0054515

Metabolite Identification

Common Name

hygromycin B

Description

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006081518302D          
 
 40 43  0  0  1  0            999 V2000
   10.9706  -10.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9706  -11.3855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6850  -11.7980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3995  -11.3855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3995  -10.5604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6850  -10.1479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1842  -11.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6691  -10.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1842  -10.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3835  -11.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0980  -10.9730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0980  -10.1479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3835   -9.7354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6691  -10.1479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6850   -9.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2561  -11.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6850  -12.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8106   -9.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9607   -8.9048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9608   -8.0855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2464   -7.6729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5318   -8.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5317   -8.9045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2462   -9.3172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8100  -11.3855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5245  -10.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2389  -11.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0980  -11.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8100  -12.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3835   -8.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2566   -9.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3995   -9.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3995  -12.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   -9.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2465   -6.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6827   -7.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9607   -9.7298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2462  -10.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516  -11.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472   -6.4435    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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
  8 14  1  0  0  0  0
  6 15  1  1  0  0  0
  2 16  1  1  0  0  0
  3 17  1  1  0  0  0
 12 18  1  1  0  0  0
 19 15  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 28  1  6  0  0  0
 25 29  1  6  0  0  0
 13 30  1  1  0  0  0
 14 31  1  6  0  0  0
  5 32  1  6  0  0  0
  4 33  1  6  0  0  0
 23 34  1  6  0  0  0
 21 35  1  6  0  0  0
 20 36  1  1  0  0  0
 19 37  1  1  0  0  0
 24 38  1  1  0  0  0
 16 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  END

 
  Mrv1533006081518302D          
 
 40 43  0  0  1  0            999 V2000
   10.9706  -10.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9706  -11.3855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6850  -11.7980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3995  -11.3855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3995  -10.5604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6850  -10.1479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1842  -11.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6691  -10.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1842  -10.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3835  -11.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0980  -10.9730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0980  -10.1479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3835   -9.7354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6691  -10.1479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6850   -9.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2561  -11.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6850  -12.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8106   -9.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9607   -8.9048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9608   -8.0855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2464   -7.6729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5318   -8.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5317   -8.9045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2462   -9.3172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8100  -11.3855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5245  -10.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2389  -11.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0980  -11.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8100  -12.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3835   -8.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2566   -9.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3995   -9.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3995  -12.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   -9.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2465   -6.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6827   -7.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9607   -9.7298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2462  -10.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516  -11.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472   -6.4435    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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
  8 14  1  0  0  0  0
  6 15  1  1  0  0  0
  2 16  1  1  0  0  0
  3 17  1  1  0  0  0
 12 18  1  1  0  0  0
 19 15  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 28  1  6  0  0  0
 25 29  1  6  0  0  0
 13 30  1  1  0  0  0
 14 31  1  6  0  0  0
  5 32  1  6  0  0  0
  4 33  1  6  0  0  0
 23 34  1  6  0  0  0
 21 35  1  6  0  0  0
 20 36  1  1  0  0  0
 19 37  1  1  0  0  0
 24 38  1  1  0  0  0
 16 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054515

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12OC3(O[C@]1([H])[C@H](O[C@]1([H])[C@@H](O)[C@H](N)C[C@H](NC)[C@H]1O)O[C@H](CO)[C@@H]2O)O[C@]([H])([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1

> <INCHI_KEY>
GRRNUXAQVGOGFE-HUCHGKBZSA-N

> <FORMULA>
C20H37N3O13

> <MOLECULAR_WEIGHT>
527.524

> <EXACT_MASS>
527.232638263

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.58717642322054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-6.549424390746603

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.700524977706426

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.410826441455438

> <JCHEM_PKA_STRONGEST_BASIC>
9.826167177938153

> <JCHEM_POLAR_SURFACE_AREA>
272.06

> <JCHEM_REFRACTIVITY>
114.05379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  O   UNK     0      20.478 -19.713   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      20.478 -21.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.812 -22.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.146 -21.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.146 -19.713   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.812 -18.943   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.611 -21.729   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.516 -20.483   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      24.611 -19.237   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      26.849 -21.253   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      28.183 -20.483   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.183 -18.943   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.849 -18.173   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.516 -18.943   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.812 -17.403   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.145 -22.023   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.812 -23.563   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.513 -18.175   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.460 -16.622   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.460 -15.093   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.127 -14.323   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.793 -15.092   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.793 -16.622   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.126 -17.392   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.512 -21.253   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.846 -20.483   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      32.179 -21.253   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0      28.183 -22.023   0.000  0.00  0.00           H+0
HETATM   29  N   UNK     0      29.512 -22.793   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      26.849 -16.633   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      24.746 -17.609   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      23.146 -18.173   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      23.146 -22.793   0.000  0.00  0.00           H+0
HETATM   34  N   UNK     0      16.447 -17.398   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      19.127 -12.783   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      21.808 -14.315   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      20.460 -18.162   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0      19.126 -18.932   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      17.830 -21.263   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      20.435 -12.028   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5    7   33                                             
CONECT    5    4    6    9   32                                             
CONECT    6    5    1   15                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   10   14                                             
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   25   28                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13    8   31                                                  
CONECT   15    6   19                                                       
CONECT   16    2   39                                                       
CONECT   17    3                                                            
CONECT   18   12                                                            
CONECT   19   15   20   24   37                                             
CONECT   20   19   21   36                                                  
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   19   38                                                  
CONECT   25   11   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   11                                                            
CONECT   29   25                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32    5                                                            
CONECT   33    4                                                            
CONECT   34   23                                                            
CONECT   35   21   40                                                       
CONECT   36   20                                                            
CONECT   37   19                                                            
CONECT   38   24                                                            
CONECT   39   16                                                            
CONECT   40   35                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

Synonyms

Value	Source
Antibiotic a-396-II	Kegg
b, Hygromycin	MeSH

Molecular Formula

C₂₀H₃₇N₃O₁₃

Average Mass

527.524

Monoisotopic Mass

527.232638263

IUPAC Name

(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12OC3(O[C@]1([H])[C@H](O[C@]1([H])[C@@H](O)[C@H](N)C[C@H](NC)[C@H]1O)O[C@H](CO)[C@@H]2O)O[C@]([H])([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]3O

InChI Identifier

InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1

InChI Key

GRRNUXAQVGOGFE-HUCHGKBZSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 2-deoxystreptamine aminoglycosides. These are aminoglycosides containing the 2-deoxystreptamine (1,3-diaminocyclohexane-4,5,6-triol) core.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

2-deoxystreptamine aminoglycosides

Alternative Parents

Substituents

2-deoxystreptamine aminoglycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Dioxolopyran
Aminocyclitol or derivatives
Cyclohexanol
Cyclohexylamine
Carboxylic acid orthoester
Ortho ester
Cyclitol or derivatives
Oxane
Cyclic alcohol
Meta-dioxolane
Orthocarboxylic acid derivative
1,2-aminoalcohol
Secondary alcohol
Secondary amine
Organoheterocyclic compound
Oxacycle
Acetal
Secondary aliphatic amine
Polyol
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Primary alcohol
Primary amine
Amine
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	213 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-6.5	ChemAxon
logS	-0.39	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	9.83	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	272.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.05 m³·mol⁻¹	ChemAxon
Polarizability	51.59 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_353) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28634700

KEGG Compound ID

C01925

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hygromycin B

METLIN ID

Not Available

PubChem Compound

56928061

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for hygromycin B (MMDBc0054515)

MOL for #<Metabolite:0x00007fed080cfc68>

3D MOL for #<Metabolite:0x00007fed080cfc68>

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Structure for #<Metabolite:0x00007fed080cfc68>

3D Structure for #<Metabolite:0x00007fed080cfc68>