MiMeDB: Showing metabocard for Streptomycin (MMDBc0024551)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 14:21:05 UTC

Update Date

2022-08-31 06:49:42 UTC

Metabolite ID

MMDBc0024551

Metabolite Identification

Common Name

Streptomycin

Description

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231215142D          

 40 42  0  0  1  0            999 V2000
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 29 30  1  0  0  0  0
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 35 36  2  0  0  0  0
 39 37  1  1  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0015214
     RDKit          3D
Streptomycin
 79 81  0  0  0  0  0  0  0  0999 V2000
   -1.7606    0.9212    4.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.3625    3.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -0.4460    2.6610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2605   -0.1632    1.4128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2548   -1.0352    1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.6596   -0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3153   -1.6494   -1.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0322   -0.4788   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -0.0973   -1.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6664    1.1325   -0.9397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2791    1.2447    0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.3370    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.8015    1.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.6606    2.7979 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    1.1374   -0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7021    2.0649   -0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.4483   -2.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.0852    1.4178   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1013   -4.6410   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8436    1.1584    1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    2.0356    1.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9489    3.2665   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182    1.5284    1.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0813    2.5680    2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3903   -0.3081    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0
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 30 70  1  0
 31 71  1  0
 34 72  1  1
 35 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  6
 38 77  1  0
 39 78  1  1
 40 79  1  0
M  END


  Mrv0541 02231215142D          

 40 42  0  0  1  0            999 V2000
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    0.7145    7.9823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.8800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2385    1.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  1  0  0  0
  2  1  1  0  0  0  0
  2 28  1  6  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  4 26  1  1  0  0  0
  5  2  1  0  0  0  0
  5 27  1  1  0  0  0
  6  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6 29  1  6  0  0  0
  9  7  1  0  0  0  0
  7 39  1  0  0  0  0
  7  8  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  1  0  0  0
 39 11  1  0  0  0  0
 11 26  1  6  0  0  0
 15 12  1  6  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 13 14  1  6  0  0  0
 18 15  1  0  0  0  0
 15 20  1  0  0  0  0
 19 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  6  0  0  0
 18 22  1  1  0  0  0
 19 33  1  1  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 29 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 39 37  1  1  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024551

> <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](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/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

> <INCHI_KEY>
UCSJYZPVAKXKNQ-HZYVHMACSA-N

> <FORMULA>
C21H39N7O12

> <MOLECULAR_WEIGHT>
581.5741

> <EXACT_MASS>
581.265669747

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
55.758161706056626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2R,3S,4R,5R,6S)-3-carbamimidamido-4-{[(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}-2,5,6-trihydroxycyclohexyl]guanidine

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-7.651422831600446

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.877017621065788

> <JCHEM_PKA_STRONGEST_BASIC>
11.898544157276417

> <JCHEM_POLAR_SURFACE_AREA>
331.43

> <JCHEM_REFRACTIVITY>
149.4707

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
streptomycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015214
     RDKit          3D
Streptomycin
 79 81  0  0  0  0  0  0  0  0999 V2000
   -1.7606    0.9212    4.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.3625    3.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -0.4460    2.6610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2605   -0.1632    1.4128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2548   -1.0352    1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.6596   -0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3153   -1.6494   -1.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0322   -0.4788   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -0.0973   -1.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6664    1.1325   -0.9397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2791    1.2447    0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.3370    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.8015    1.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.6606    2.7979 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    1.1374   -0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7021    2.0649   -0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.4483   -2.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1354    1.2855   -2.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    2.0457   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    3.2884   -1.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852    1.4178   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.6233   -3.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8717    1.4948   -4.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.0238   -3.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8665   -1.3687   -3.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -2.5221   -2.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -3.6651   -1.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1013   -4.6410   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -3.1801    0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8719   -3.5866    1.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -3.5257    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -4.1091    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    1.1584    1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    2.0356    1.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9076    2.3992   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489    3.2665   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182    1.5284    1.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0813    2.5680    2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    0.4664    2.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3903   -0.3081    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.8329    5.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    1.7093    4.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.3053    3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.0498    3.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -1.4887    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.2173    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -1.3027   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.1811   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.9467   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    2.0233   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    2.0176    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -1.4737    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -0.0648    3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    1.5340    3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    0.0856   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    2.5255    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    2.5509   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    0.5915   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    3.8609   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055    1.9162   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    0.4395   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -0.0874   -3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    1.6391   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.3966   -3.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.3538   -4.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -4.1583   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -4.3638   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -5.6510   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -4.7241   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -3.5040    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -3.2596   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    2.9765    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    2.9148   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.4754   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    2.9318   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.0952    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    2.1696    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    0.9654    3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -1.0308    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  2  0
  4 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 29  6  1  0
 24  9  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  6
  6 47  1  6
  7 48  1  1
  9 49  1  1
 10 50  1  6
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 16 56  1  0
 17 57  1  6
 18 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  6
 23 63  1  0
 24 64  1  6
 25 65  1  0
 27 66  1  6
 28 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  1
 35 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  6
 38 77  1  0
 39 78  1  1
 40 79  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.616   4.755   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.156   4.755   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.711   6.001   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.246   5.525   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.246   3.985   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   6.430   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  10.280   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  11.050   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   7.970   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  10.280   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  11.050   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334   8.740   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  11.050   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   8.740   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   7.970   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -2.667   7.970   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -5.335   7.970   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.001   8.740   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.001  10.280   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000  12.590   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       2.667  12.590   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.334  13.360   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.334  14.900   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -3.481   2.176   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.021   2.176   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.711   3.509   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.312   2.022   0.000  0.00  0.00           O+0
CONECT    1   32    2    4                                                  
CONECT    2    1   28    5                                                  
CONECT    3    4    6                                                       
CONECT    4    3    1   26                                                  
CONECT    5    2   27    6                                                  
CONECT    6    5    3   29                                                  
CONECT    7    9   39    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   39   26                                                  
CONECT   12   10   15                                                       
CONECT   13   19   20   14                                                  
CONECT   14   13                                                            
CONECT   15   12   18   20                                                  
CONECT   16   19   18   17                                                  
CONECT   17   16                                                            
CONECT   18   15   16   22                                                  
CONECT   19   13   16   33                                                  
CONECT   20   13   15   21                                                  
CONECT   21   20                                                            
CONECT   22   18   24                                                       
CONECT   23   24                                                            
CONECT   24   22   23   25                                                  
CONECT   25   24                                                            
CONECT   26    4   11                                                       
CONECT   27    5                                                            
CONECT   28    2                                                            
CONECT   29    6   30                                                       
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    1   31                                                       
CONECT   33   19   35                                                       
CONECT   34   35                                                            
CONECT   35   33   34   36                                                  
CONECT   36   35                                                            
CONECT   37   39   38                                                       
CONECT   38   37                                                            
CONECT   39    7   11   37   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0015214
HETATM    1  C1  UNL     1      -1.761   0.921   4.203  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.286  -0.362   3.886  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.025  -0.446   2.661  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.260  -0.163   1.413  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.255  -1.035   1.100  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.493  -1.660  -0.094  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.315  -1.649  -1.024  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.032  -0.479  -1.632  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.295  -0.097  -1.664  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.666   1.132  -0.940  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.279   1.245   0.424  1.00  0.00           N  
HETATM   12  C8  UNL     1       1.736   0.337   1.399  1.00  0.00           C  
HETATM   13  N3  UNL     1       2.268  -0.802   1.139  1.00  0.00           N  
HETATM   14  N4  UNL     1       1.625   0.661   2.798  1.00  0.00           N  
HETATM   15  C9  UNL     1       3.211   1.137  -0.915  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.702   2.065  -0.026  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.670   1.448  -2.297  1.00  0.00           C  
HETATM   18  N5  UNL     1       5.135   1.286  -2.302  1.00  0.00           N  
HETATM   19  C11 UNL     1       5.988   2.046  -1.465  1.00  0.00           C  
HETATM   20  N6  UNL     1       5.784   3.288  -1.280  1.00  0.00           N  
HETATM   21  N7  UNL     1       7.085   1.418  -0.818  1.00  0.00           N  
HETATM   22  C12 UNL     1       3.054   0.623  -3.362  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.872   1.495  -4.474  1.00  0.00           O  
HETATM   24  C13 UNL     1       1.756  -0.024  -3.089  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.866  -1.369  -3.551  1.00  0.00           O  
HETATM   26  O6  UNL     1      -0.856  -2.522  -2.035  1.00  0.00           O  
HETATM   27  C14 UNL     1      -1.241  -3.665  -1.316  1.00  0.00           C  
HETATM   28  C15 UNL     1      -0.101  -4.641  -1.160  1.00  0.00           C  
HETATM   29  C16 UNL     1      -1.694  -3.180   0.045  1.00  0.00           C  
HETATM   30  O7  UNL     1      -0.872  -3.587   1.066  1.00  0.00           O  
HETATM   31  C17 UNL     1      -3.104  -3.526   0.230  1.00  0.00           C  
HETATM   32  O8  UNL     1      -3.507  -4.109   1.221  1.00  0.00           O  
HETATM   33  O9  UNL     1      -1.844   1.158   1.448  1.00  0.00           O  
HETATM   34  C18 UNL     1      -2.894   2.036   1.175  1.00  0.00           C  
HETATM   35  C19 UNL     1      -2.908   2.399  -0.319  1.00  0.00           C  
HETATM   36  O10 UNL     1      -3.949   3.266  -0.553  1.00  0.00           O  
HETATM   37  C20 UNL     1      -4.218   1.528   1.621  1.00  0.00           C  
HETATM   38  O11 UNL     1      -5.081   2.568   2.029  1.00  0.00           O  
HETATM   39  C21 UNL     1      -4.229   0.466   2.654  1.00  0.00           C  
HETATM   40  O12 UNL     1      -5.390  -0.308   2.539  1.00  0.00           O  
HETATM   41  H1  UNL     1      -1.323   0.833   5.245  1.00  0.00           H  
HETATM   42  H2  UNL     1      -2.544   1.709   4.308  1.00  0.00           H  
HETATM   43  H3  UNL     1      -0.962   1.305   3.577  1.00  0.00           H  
HETATM   44  H4  UNL     1      -1.503  -1.050   3.917  1.00  0.00           H  
HETATM   45  H5  UNL     1      -3.398  -1.489   2.582  1.00  0.00           H  
HETATM   46  H6  UNL     1      -3.017  -0.217   0.577  1.00  0.00           H  
HETATM   47  H7  UNL     1      -2.437  -1.303  -0.572  1.00  0.00           H  
HETATM   48  H8  UNL     1       0.525  -2.181  -0.538  1.00  0.00           H  
HETATM   49  H9  UNL     1       1.857  -0.947  -1.174  1.00  0.00           H  
HETATM   50  H10 UNL     1       1.390   2.023  -1.554  1.00  0.00           H  
HETATM   51  H11 UNL     1       0.646   2.018   0.715  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.606  -1.474   1.853  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.108  -0.065   3.373  1.00  0.00           H  
HETATM   54  H14 UNL     1       2.026   1.534   3.172  1.00  0.00           H  
HETATM   55  H15 UNL     1       3.510   0.086  -0.686  1.00  0.00           H  
HETATM   56  H16 UNL     1       3.030   2.525   0.520  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.493   2.551  -2.472  1.00  0.00           H  
HETATM   58  H18 UNL     1       5.588   0.592  -2.936  1.00  0.00           H  
HETATM   59  H19 UNL     1       5.020   3.861  -1.693  1.00  0.00           H  
HETATM   60  H20 UNL     1       8.006   1.916  -0.684  1.00  0.00           H  
HETATM   61  H21 UNL     1       7.011   0.439  -0.454  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.839  -0.087  -3.730  1.00  0.00           H  
HETATM   63  H23 UNL     1       1.905   1.639  -4.641  1.00  0.00           H  
HETATM   64  H24 UNL     1       0.951   0.397  -3.760  1.00  0.00           H  
HETATM   65  H25 UNL     1       2.137  -1.354  -4.525  1.00  0.00           H  
HETATM   66  H26 UNL     1      -2.050  -4.158  -1.890  1.00  0.00           H  
HETATM   67  H27 UNL     1       0.537  -4.364  -0.276  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.503  -5.651  -0.930  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.495  -4.724  -2.096  1.00  0.00           H  
HETATM   70  H30 UNL     1      -1.288  -3.504   1.948  1.00  0.00           H  
HETATM   71  H31 UNL     1      -3.826  -3.260  -0.532  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.673   2.977   1.709  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.955   2.915  -0.555  1.00  0.00           H  
HETATM   74  H34 UNL     1      -2.940   1.475  -0.937  1.00  0.00           H  
HETATM   75  H35 UNL     1      -4.603   2.932  -1.221  1.00  0.00           H  
HETATM   76  H36 UNL     1      -4.725   1.095   0.706  1.00  0.00           H  
HETATM   77  H37 UNL     1      -5.998   2.170   2.033  1.00  0.00           H  
HETATM   78  H38 UNL     1      -4.327   0.965   3.666  1.00  0.00           H  
HETATM   79  H39 UNL     1      -5.286  -1.031   1.870  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44
CONECT    3    4   39   45
CONECT    4    5   33   46
CONECT    5    6
CONECT    6    7   29   47
CONECT    7    8   26   48
CONECT    8    9
CONECT    9   10   24   49
CONECT   10   11   15   50
CONECT   11   12   51
CONECT   12   13   13   14
CONECT   13   52
CONECT   14   53   54
CONECT   15   16   17   55
CONECT   16   56
CONECT   17   18   22   57
CONECT   18   19   58
CONECT   19   20   20   21
CONECT   20   59
CONECT   21   60   61
CONECT   22   23   24   62
CONECT   23   63
CONECT   24   25   64
CONECT   25   65
CONECT   26   27
CONECT   27   28   29   66
CONECT   28   67   68   69
CONECT   29   30   31
CONECT   30   70
CONECT   31   32   32   71
CONECT   33   34
CONECT   34   35   37   72
CONECT   35   36   73   74
CONECT   36   75
CONECT   37   38   39   76
CONECT   38   77
CONECT   39   40   78
CONECT   40   79
END

HMDB0015214
     RDKit          3D
Streptomycin
 79 81  0  0  0  0  0  0  0  0999 V2000
   -1.7606    0.9212    4.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.3625    3.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -0.4460    2.6610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2605   -0.1632    1.4128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2548   -1.0352    1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.6596   -0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3153   -1.6494   -1.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0322   -0.4788   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -0.0973   -1.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6664    1.1325   -0.9397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2791    1.2447    0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.3370    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.8015    1.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.6606    2.7979 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    1.1374   -0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7021    2.0649   -0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.4483   -2.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1354    1.2855   -2.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    2.0457   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    3.2884   -1.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852    1.4178   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.6233   -3.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8717    1.4948   -4.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.0238   -3.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8665   -1.3687   -3.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -2.5221   -2.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -3.6651   -1.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1013   -4.6410   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -3.1801    0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8719   -3.5866    1.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -3.5257    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -4.1091    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    1.1584    1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    2.0356    1.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9076    2.3992   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489    3.2665   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182    1.5284    1.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0813    2.5680    2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    0.4664    2.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3903   -0.3081    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.8329    5.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    1.7093    4.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.3053    3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.0498    3.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -1.4887    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.2173    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -1.3027   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.1811   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.9467   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    2.0233   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    2.0176    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -1.4737    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -0.0648    3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    1.5340    3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    0.0856   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    2.5255    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    2.5509   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    0.5915   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    3.8609   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055    1.9162   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    0.4395   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -0.0874   -3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    1.6391   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.3966   -3.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.3538   -4.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -4.1583   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -4.3638   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -5.6510   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -4.7241   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -3.5040    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -3.2596   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    2.9765    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    2.9148   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.4754   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    2.9318   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.0952    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    2.1696    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    0.9654    3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -1.0308    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  2  0
  4 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 29  6  1  0
 24  9  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  6
  6 47  1  6
  7 48  1  1
  9 49  1  1
 10 50  1  6
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 16 56  1  0
 17 57  1  6
 18 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  6
 23 63  1  0
 24 64  1  6
 25 65  1  0
 27 66  1  6
 28 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  1
 35 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  6
 38 77  1  0
 39 78  1  1
 40 79  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₂₁H₃₉N₇O₁₂

Average Mass

581.5741

Monoisotopic Mass

581.265669747

IUPAC Name

1-[(1R,2R,3S,4R,5R,6S)-3-carbamimidamido-4-{[(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}-2,5,6-trihydroxycyclohexyl]guanidine

Traditional Name

streptomycin

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](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/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

InChI Key

UCSJYZPVAKXKNQ-HZYVHMACSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	12.8 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-7.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	11.9	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	331.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.47 m³·mol⁻¹	ChemAxon
Polarizability	55.76 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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Cytoplasm

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
MMDBp0194757	Solute carrier family 22 member 6	Transporter	Q4U2R8	Homo_sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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		Metabolic reconstruction
Bacteria	Proteobacteria	6	Human ; Human feces; Human feces; pleural fluid plaque; bal
Bacteria/NULL	Actinobacteria	1		Metabolic reconstruction
Bacteria	Firmicutes	2	Human feces; Human

Exposure Sources

Other Exposures

Source Type	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

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 (MMDBc0024551)

MOL for #<Metabolite:0x00007f1240aa6988>

3D MOL for #<Metabolite:0x00007f1240aa6988>

3D SDF for #<Metabolite:0x00007f1240aa6988>

3D-SDF for #<Metabolite:0x00007f1240aa6988>

PDB for #<Metabolite:0x00007f1240aa6988>

3D PDB for #<Metabolite:0x00007f1240aa6988>

SMILES for #<Metabolite:0x00007f1240aa6988>

INCHI for #<Metabolite:0x00007f1240aa6988>

Structure for #<Metabolite:0x00007f1240aa6988>

3D Structure for #<Metabolite:0x00007f1240aa6988>