MiMeDB: Showing metabocard for N-demethylstreptomycin (MMDBc0001652)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 19:51:15 UTC

Update Date

2022-08-31 06:18:29 UTC

Metabolite ID

MMDBc0001652

Metabolite Identification

Common Name

N-demethylstreptomycin

Description

N-{4-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl)oxy]-3-carbamimidamido-2,5,6-trihydroxycyclohexyl}guanidine belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. N-{4-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl)oxy]-3-carbamimidamido-2,5,6-trihydroxycyclohexyl}guanidine is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241503552D          

 39 41  0  0  0  0            999 V2000
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -4.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -6.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -6.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   -7.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -5.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -4.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -2.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027   -0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    0.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028   -0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -0.5717    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END


  Mrv1533004241503552D          

 39 41  0  0  0  0            999 V2000
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -4.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -6.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -6.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   -7.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -5.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -4.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -2.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027   -0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    0.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028   -0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -0.5717    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001652

> <DATABASE_NAME>
MIME

> <SMILES>
CC1OC(OC2C(O)C(O)C(NC(N)=N)C(O)C2NC(N)=N)C(OC2OC(CO)C(O)C(O)C2N)C1(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N7O12/c1-4-20(35,3-29)15(39-16-6(21)10(31)9(30)5(2-28)37-16)17(36-4)38-14-8(27-19(24)25)11(32)7(26-18(22)23)12(33)13(14)34/h3-17,28,30-35H,2,21H2,1H3,(H4,22,23,26)(H4,24,25,27)

> <INCHI_KEY>
JRXYPBHDEAIYID-UHFFFAOYSA-N

> <FORMULA>
C20H37N7O12

> <MOLECULAR_WEIGHT>
567.553

> <EXACT_MASS>
567.250019659

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.97762481573264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl)oxy]-3-carbamimidamido-2,5,6-trihydroxycyclohexyl}guanidine

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-7.924133253014503

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.580572376349096

> <JCHEM_PKA_STRONGEST_BASIC>
11.6002617621818

> <JCHEM_POLAR_SURFACE_AREA>
345.42

> <JCHEM_REFRACTIVITY>
144.69610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl)oxy]-3-carbamimidamido-2,5,6-trihydroxycyclohexyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -3.845  -2.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.380  -3.330   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.904  -4.795   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.364  -4.795   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.541  -6.041   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.086  -7.448   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.820  -8.693   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.351  -8.532   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.193 -10.100   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.098 -11.346   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.338 -10.261   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.965 -11.668   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.496 -11.829   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.123 -13.236   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -4.402 -10.583   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.244  -9.015   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.775  -9.176   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.617  -7.609   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.522  -6.363   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.054  -6.524   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -4.680  -7.930   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -4.959  -5.278   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.111  -3.330   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.576  -2.854   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.896  -1.348   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.752  -0.317   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.072   1.189   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.073   2.219   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.537   1.743   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.537   1.665   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.857   3.171   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.681   0.634   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.146   1.110   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.361  -0.872   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.505  -1.903   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.134  -2.425   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.379  -1.083   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.890  -1.083   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.430  -1.067   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    6   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    4   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   23    2   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

Synonyms

Not Available

Molecular Formula

C₂₀H₃₇N₇O₁₂

Average Mass

567.553

Monoisotopic Mass

567.250019659

IUPAC Name

N-{4-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl)oxy]-3-carbamimidamido-2,5,6-trihydroxycyclohexyl}guanidine

Traditional Name

N-{4-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl)oxy]-3-carbamimidamido-2,5,6-trihydroxycyclohexyl}guanidine

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(NC(N)=N)C(O)C2NC(N)=N)C(OC2OC(CO)C(O)C(O)C2N)C1(O)C=O

InChI Identifier

InChI=1S/C20H37N7O12/c1-4-20(35,3-29)15(39-16-6(21)10(31)9(30)5(2-28)37-16)17(36-4)38-14-8(27-19(24)25)11(32)7(26-18(22)23)12(33)13(14)34/h3-17,28,30-35H,2,21H2,1H3,(H4,22,23,26)(H4,24,25,27)

InChI Key

JRXYPBHDEAIYID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Alkyl-phenylketone
Acetophenone
Phenylketone
Phenoxy compound
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ketone
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	19.3 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-7.9	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	10.58	ChemAxon
pKa (Strongest Basic)	11.6	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	345.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.7 m³·mol⁻¹	ChemAxon
Polarizability	52.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

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

Not Available

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		Metabolic reconstruction

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44380758

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for N-demethylstreptomycin (MMDBc0001652)

MOL for #<Metabolite:0x00007fecb07cdb58>

3D MOL for #<Metabolite:0x00007fecb07cdb58>

3D SDF for #<Metabolite:0x00007fecb07cdb58>

3D-SDF for #<Metabolite:0x00007fecb07cdb58>

PDB for #<Metabolite:0x00007fecb07cdb58>

3D PDB for #<Metabolite:0x00007fecb07cdb58>

SMILES for #<Metabolite:0x00007fecb07cdb58>

INCHI for #<Metabolite:0x00007fecb07cdb58>

Structure for #<Metabolite:0x00007fecb07cdb58>

3D Structure for #<Metabolite:0x00007fecb07cdb58>