MiMeDB: Showing metabocard for tylosin (MMDBc0054684)

Pharmaceutical

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:24:13 UTC

Update Date

2024-10-11 00:09:06 UTC

Metabolite ID

MMDBc0054684

Metabolite Identification

Common Name

tylosin

Description

Tylosin, also known as tylan or tilosina, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Thus, tylosin is considered to be a macrolide lipid molecule. Tylosin is produced as a fermentation product of Streptomyces fradiae. Tylosin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Tylosin is a bacteriostatic macrolide antibiotic and feed additive used in veterinary medicine. It has a broad spectrum of activity against Gram-positive organisms and a limited range of Gram-negative organisms.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05041412232D          

 87 90  0  0  1  0            999 V2000
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05041412232D          

 87 90  0  0  1  0            999 V2000
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5757    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047    9.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1426    1.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    9.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047    6.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    3.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 15 14  2  0  0  0  0
 17 16  1  0  0  0  0
 23  2  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  2  0  0  0  0
 24  3  1  1  0  0  0
 24 19  1  0  0  0  0
 25  4  1  6  0  0  0
 26  5  1  1  0  0  0
 27  6  1  6  0  0  0
 28  7  1  1  0  0  0
 29 16  1  1  0  0  0
 29 19  1  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  6  0  0  0
 31 15  1  0  0  0  0
 31 24  1  0  0  0  0
 32 20  1  0  0  0  0
 32 25  1  0  0  0  0
 33 13  1  1  0  0  0
 33 30  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 37 26  1  0  0  0  0
 38 36  1  0  0  0  0
 39 25  1  0  0  0  0
 39 29  1  0  0  0  0
 40 27  1  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 41  1  0  0  0  0
 43 28  1  0  0  0  0
 44 38  1  0  0  0  0
 45 42  1  0  0  0  0
 46  8  1  1  0  0  0
 46 21  1  0  0  0  0
 46 43  1  0  0  0  0
 47  9  1  0  0  0  0
 47 10  1  0  0  0  0
 36 47  1  6  0  0  0
 48 17  2  0  0  0  0
 49 31  2  0  0  0  0
 32 50  1  6  0  0  0
 51 34  2  0  0  0  0
 37 52  1  6  0  0  0
 38 53  1  1  0  0  0
 43 54  1  6  0  0  0
 46 55  1  6  0  0  0
 56 11  1  0  0  0  0
 41 56  1  6  0  0  0
 57 12  1  0  0  0  0
 42 57  1  6  0  0  0
 58 22  1  0  0  0  0
 45 58  1  1  0  0  0
 59 28  1  0  0  0  0
 59 35  1  0  0  0  0
 60 26  1  0  0  0  0
 60 45  1  0  0  0  0
 61 27  1  0  0  0  0
 61 44  1  0  0  0  0
 62 33  1  0  0  0  0
 62 34  1  0  0  0  0
 35 63  1  6  0  0  0
 40 63  1  1  0  0  0
 39 64  1  1  0  0  0
 44 64  1  6  0  0  0
 65 14  1  0  0  0  0
 66 15  1  0  0  0  0
 67 18  1  0  0  0  0
 24 68  1  6  0  0  0
 25 69  1  1  0  0  0
 26 70  1  6  0  0  0
 27 71  1  1  0  0  0
 28 72  1  6  0  0  0
 29 73  1  6  0  0  0
 30 74  1  1  0  0  0
 32 75  1  1  0  0  0
 33 76  1  6  0  0  0
 35 77  1  1  0  0  0
 36 78  1  1  0  0  0
 37 79  1  1  0  0  0
 38 80  1  6  0  0  0
 39 81  1  6  0  0  0
 40 82  1  6  0  0  0
 41 83  1  1  0  0  0
 42 84  1  1  0  0  0
 43 85  1  1  0  0  0
 44 86  1  1  0  0  0
 45 87  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054684

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C1=C([H])\C(=O)[C@]([H])(C)C[C@]([H])(CC=O)[C@]([H])(O[C@]2([H])O[C@]([H])(C)[C@@]([H])(O[C@@]3([H])C[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(N(C)C)[C@@]2([H])O)[C@@]([H])(C)[C@]([H])(O)CC(=O)O[C@]([H])(CC)[C@@]([H])(CO[C@]2([H])O[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(OC)[C@@]2([H])OC)\C([H])=C\1/C

> <INCHI_IDENTIFIER>
InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1

> <INCHI_KEY>
WBPYTXDJUQJLPQ-VMXQISHHSA-N

> <FORMULA>
C46H77NO17

> <MOLECULAR_WEIGHT>
916.1001

> <EXACT_MASS>
915.519150043

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
97.94681147730134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.3159073040000044

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.9263765572638

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.436766953388808

> <JCHEM_PKA_STRONGEST_BASIC>
7.195317422657237

> <JCHEM_POLAR_SURFACE_AREA>
238.6699999999999

> <JCHEM_REFRACTIVITY>
232.20710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tylosin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
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HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   65  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8   46                                                            
CONECT    9   47                                                            
CONECT   10   47                                                            
CONECT   11   56                                                            
CONECT   12   57                                                            
CONECT   13    1   33                                                       
CONECT   14   15   23   65                                                  
CONECT   15   14   31   66                                                  
CONECT   16   17   29                                                       
CONECT   17   16   48                                                       
CONECT   18   23   30   67                                                  
CONECT   19   24   29                                                       
CONECT   20   32   34                                                       
CONECT   21   35   46                                                       
CONECT   22   30   58                                                       
CONECT   23    2   14   18                                                  
CONECT   24    3   19   31   68                                             
CONECT   25    4   32   39   69                                             
CONECT   26    5   37   60   70                                             
CONECT   27    6   40   61   71                                             
CONECT   28    7   43   59   72                                             
CONECT   29   16   19   39   73                                             
CONECT   30   18   22   33   74                                             
CONECT   31   15   24   49                                                  
CONECT   32   20   25   50   75                                             
CONECT   33   13   30   62   76                                             
CONECT   34   20   51   62                                                  
CONECT   35   21   59   63   77                                             
CONECT   36   38   40   47   78                                             
CONECT   37   26   41   52   79                                             
CONECT   38   36   44   53   80                                             
CONECT   39   25   29   64   81                                             
CONECT   40   27   36   63   82                                             
CONECT   41   37   42   56   83                                             
CONECT   42   41   45   57   84                                             
CONECT   43   28   46   54   85                                             
CONECT   44   38   61   64   86                                             
CONECT   45   42   58   60   87                                             
CONECT   46    8   21   43   55                                             
CONECT   47    9   10   36                                                  
CONECT   48   17                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   34                                                            
CONECT   52   37                                                            
CONECT   53   38                                                            
CONECT   54   43                                                            
CONECT   55   46                                                            
CONECT   56   11   41                                                       
CONECT   57   12   42                                                       
CONECT   58   22   45                                                       
CONECT   59   28   35                                                       
CONECT   60   26   45                                                       
CONECT   61   27   44                                                       
CONECT   62   33   34                                                       
CONECT   63   35   40                                                       
CONECT   64   39   44                                                       
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   18                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

Synonyms

Value	Source
Tilosina	ChEBI
Tylan	ChEBI
Tylocine	ChEBI
Tylosin a	ChEBI
Tylosine	ChEBI
Tylosinum	ChEBI
Fradizine	MeSH
Tylosin hydrochloride	MeSH
Tartrate, tylosin	MeSH
Tylosin tartrate	MeSH
Hydrochloride, tylosin	MeSH
Tylosin tartrate (salt)	MeSH

Molecular Formula

C₄₆H₇₇NO₁₇

Average Mass

916.1001

Monoisotopic Mass

915.519150043

IUPAC Name

2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Traditional Name

tylosin

CAS Registry Number

Not Available

SMILES

[H]/C1=C([H])\C(=O)[C@]([H])(C)C[C@]([H])(CC=O)[C@]([H])(O[C@]2([H])O[C@]([H])(C)[C@@]([H])(O[C@@]3([H])C[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(N(C)C)[C@@]2([H])O)[C@@]([H])(C)[C@]([H])(O)CC(=O)O[C@]([H])(CC)[C@@]([H])(CO[C@]2([H])O[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(OC)[C@@]2([H])OC)\C([H])=C\1/C

InChI Identifier

InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1

InChI Key

WBPYTXDJUQJLPQ-VMXQISHHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Alpha-hydrogen aldehyde
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Acetal
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Organopnictogen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Amine
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

macrolide antibiotic (CHEBI:17658 )
monosaccharide derivative (CHEBI:17658 )
enone (CHEBI:17658 )
disaccharide derivative (CHEBI:17658 )
aldehyde (CHEBI:17658 )
leucomycin (CHEBI:17658 )
Macrolides and lactone polyketides (C01457 )
Macrolides (C01457 )
Macrolides and lactone polyketides (LMPK04000004 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	1.46	ALOGPS
logP	2.32	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	238.67 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	232.21 m³·mol⁻¹	ChemAxon
Polarizability	97.95 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-0100190771-55af1e61ef2de638509b	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000w-2300490310-75c9ee8a963c321189d4	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kbr-1912431010-c4bc04afc3ce4d0c84a6	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-0660050494-23dee8227cc1efdcf279	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0600093160-8030aae22402cddb3a71	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-3301090210-95bb15d66e02ca900b5c	2016-08-03	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	251.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	150.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	720.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	579.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	467.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (retained)	2025-10-24	119.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	3561.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	300.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	337.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	452.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	284.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	159.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	227.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	9.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	150.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	121.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	402.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1560.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1292.1

Retention Indices

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

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/Eubacteria	Actinobacteria	2	Human

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Drugs	U.S. Environmental Protection Agency	CompTox
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Water	U.S. Environmental Protection Agency	CompTox

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

DB11475

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C01457

BioCyc ID

TYLOSIN

BiGG ID

Not Available

Wikipedia Link

Tylosin

METLIN ID

Not Available

PubChem Compound

5280440

PDB ID

Not Available

ChEBI ID

17658

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 tylosin (MMDBc0054684)

MOL for #<Metabolite:0x00007f9a9c941590>

3D MOL for #<Metabolite:0x00007f9a9c941590>

3D SDF for #<Metabolite:0x00007f9a9c941590>

3D-SDF for #<Metabolite:0x00007f9a9c941590>

PDB for #<Metabolite:0x00007f9a9c941590>

3D PDB for #<Metabolite:0x00007f9a9c941590>

SMILES for #<Metabolite:0x00007f9a9c941590>

INCHI for #<Metabolite:0x00007f9a9c941590>

Structure for #<Metabolite:0x00007f9a9c941590>

3D Structure for #<Metabolite:0x00007f9a9c941590>