MiMeDB: Showing metabocard for Streptomycin 6-phosphate (MMDBc0053719)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:32:45 UTC

Update Date

2022-09-01 02:26:36 UTC

MiMeDB ID

MMDBc0053719

Metabolite Identification

Common Name

Streptomycin 6-phosphate

Description

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006041520052D          
 
 44 46  0  0  1  0            999 V2000
   22.4448  -13.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7011  -12.5155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6227  -13.2997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4967  -13.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6627  -11.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0300  -12.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3740  -12.5155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8047  -13.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6265  -14.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8180  -15.2905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6437  -10.6452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5935  -12.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995  -13.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8180  -16.1199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0978  -14.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9348  -10.2268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3639  -10.2268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0978  -16.5385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3890  -15.2905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9348   -9.3973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7887  -10.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3639   -9.3973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0727  -10.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3890  -16.1199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0978  -17.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6802  -14.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6437   -8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3609   -8.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0798  -10.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0727   -8.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6763  -16.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9675  -15.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6400   -8.1643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3672  -10.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0836   -9.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9311   -7.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9273   -6.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2223   -8.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5740  -16.5550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3315  -16.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9496   -8.9825    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8265   -8.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9496   -9.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9496   -8.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  3  9  1  0  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  7 12  1  6  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  0  0  0  0
 18 25  1  6  0  0  0
 19 26  1  6  0  0  0
 20 27  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 22 30  1  6  0  0  0
 24 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  6  7  1  0  0  0  0
 19 24  1  0  0  0  0
 22 27  1  0  0  0  0
 14 39  1  1  0  0  0
 39 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END

 
  Mrv1533006041520052D          
 
 44 46  0  0  1  0            999 V2000
   22.4448  -13.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7011  -12.5155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6227  -13.2997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4967  -13.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6627  -11.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0300  -12.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3740  -12.5155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8047  -13.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6265  -14.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8180  -15.2905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6437  -10.6452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5935  -12.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995  -13.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8180  -16.1199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0978  -14.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9348  -10.2268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3639  -10.2268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0978  -16.5385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3890  -15.2905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9348   -9.3973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7887  -10.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3639   -9.3973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0727  -10.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3890  -16.1199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0978  -17.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6802  -14.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6437   -8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3609   -8.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0798  -10.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0727   -8.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6763  -16.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9675  -15.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6400   -8.1643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3672  -10.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0836   -9.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9311   -7.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9273   -6.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2223   -8.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5740  -16.5550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3315  -16.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9496   -8.9825    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8265   -8.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9496   -9.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9496   -8.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  3  9  1  0  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  7 12  1  6  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  0  0  0  0
 18 25  1  6  0  0  0
 19 26  1  6  0  0  0
 20 27  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 22 30  1  6  0  0  0
 24 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  6  7  1  0  0  0  0
 19 24  1  0  0  0  0
 22 27  1  0  0  0  0
 14 39  1  1  0  0  0
 39 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053719

> <DATABASE_NAME>
MIME

> <SMILES>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1

> <INCHI_KEY>
BWVNOTYEDMJNDA-TWBNDLJKSA-N

> <FORMULA>
C21H40N7O15P

> <MOLECULAR_WEIGHT>
661.559

> <EXACT_MASS>
661.232000614

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.457509592363465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-7.611438144226626

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.17207929056657

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.147713078670443

> <JCHEM_PKA_STRONGEST_BASIC>
11.71651480345274

> <JCHEM_POLAR_SURFACE_AREA>
377.96000000000004

> <JCHEM_REFRACTIVITY>
160.34360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
streptomycin 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      41.897 -24.826   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.375 -23.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.362 -24.826   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.860 -26.114   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      44.170 -21.772   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.123 -22.468   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      39.898 -23.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.835 -25.678   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      40.370 -26.297   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.594 -28.542   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.135 -19.871   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.441 -22.884   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      37.519 -24.896   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      42.594 -30.091   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      41.249 -27.775   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      42.812 -19.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.479 -19.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.249 -30.872   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.926 -28.542   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.812 -17.542   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      40.672 -20.047   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      45.479 -17.542   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      46.802 -19.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      39.926 -30.091   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      41.249 -32.406   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      38.603 -27.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.135 -16.774   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      41.740 -16.685   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      39.349 -19.280   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      46.802 -16.767   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      38.596 -30.851   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      37.273 -28.542   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      44.128 -15.240   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      38.019 -20.040   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      39.356 -17.746   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      42.805 -14.480   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      42.798 -12.953   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      41.482 -15.247   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      44.005 -30.903   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      45.419 -30.083   0.000  0.00  0.00           C+0
HETATM   41  P   UNK     0      48.439 -16.767   0.000  0.00  0.00           P+0
HETATM   42  O   UNK     0      50.076 -16.767   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      48.439 -18.404   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      48.439 -15.131   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2    7                                                       
CONECT    7    3   12    6                                                  
CONECT    8    3   13                                                       
CONECT    9    3                                                            
CONECT   10    4   14   15                                                  
CONECT   11    5   16   17                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14   10   18   39                                                  
CONECT   15   10   19                                                       
CONECT   16   11   20   21                                                  
CONECT   17   11   22   23                                                  
CONECT   18   14   24   25                                                  
CONECT   19   15   26   24                                                  
CONECT   20   16   27   28                                                  
CONECT   21   16   29                                                       
CONECT   22   17   30   27                                                  
CONECT   23   17                                                            
CONECT   24   18   31   19                                                  
CONECT   25   18                                                            
CONECT   26   19   32                                                       
CONECT   27   20   33   22                                                  
CONECT   28   20                                                            
CONECT   29   21   34   35                                                  
CONECT   30   22   41                                                       
CONECT   31   24                                                            
CONECT   32   26                                                            
CONECT   33   27   36                                                       
CONECT   34   29                                                            
CONECT   35   29                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   14   40                                                       
CONECT   40   39                                                            
CONECT   41   30   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

Synonyms

Value	Source
Streptomycin 6-phosphoric acid	Generator

Chemical Formula

C₂₁H₄₀N₇O₁₅P

Average Molecular Weight

661.559

Monoisotopic Molecular Weight

661.232000614

IUPAC Name

{[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxy}phosphonic acid

Traditional Name

streptomycin 6-phosphate

CAS Registry Number

Not Available

SMILES

CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O

InChI Identifier

InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1

InChI Key

BWVNOTYEDMJNDA-TWBNDLJKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Monoalkyl phosphate
Cyclitol or derivatives
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
1,2-aminoalcohol
Guanidine
Secondary amine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Carboximidamide
Acetal
Secondary aliphatic amine
Primary alcohol
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Amine
Organonitrogen compound
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

streptomycin phosphate (CHEBI:16479 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	16.9 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-7.6	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.15	ChemAxon
pKa (Strongest Basic)	11.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	377.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	160.34 m³·mol⁻¹	ChemAxon
Polarizability	60.46 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_300) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-1019118000-24ecb7cc82f8055f29d3	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0119201000-b84554af1e05fcd9c2ae	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dm-9173000000-e7ac83f02547ea5958ee	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-5011469000-a5c9cf601985a07b317f	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kkc-9214338000-a19a403e4200e803acc2	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9102000000-e0feabceacdb31f7732e	2019-02-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Actinobacteria	1
NULL	Actinobacteria	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

C01138

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11953794

PDB ID

Not Available

ChEBI ID

16479

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 Streptomycin 6-phosphate (MMDBc0053719)

MOL for #<Metabolite:0x000055b76bf41550>

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Structure for #<Metabolite:0x000055b76bf41550>

3D Structure for #<Metabolite:0x000055b76bf41550>