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Showing metabocard for Tylosin (HMDB0034108)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:54:10 UTC
Update Date2022-03-07 02:53:59 UTC
HMDB IDHMDB0034108
Secondary Accession Numbers
  • HMDB34108
Metabolite Identification
Common NameTylosin
DescriptionTylosin, also known as tylan or tartrate, tylosin, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Tylosin is found, on average, in the highest concentration within milk (cow). Tylosin has also been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make tylosin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Tylosin.
Structure
Data?1563862512
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034108 (Tylosin)


  Mrv1652312041821292D          

 64 67  0  0  0  0            999 V2000
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0421    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 14  2  0  0  0  0
 17 16  1  0  0  0  0
 23  2  1  0  0  0  0
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 64 39  1  0  0  0  0
 64 44  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034108 (Tylosin)

HMDB0034108
     RDKit          3D
Tylosin
141144  0  0  0  0  0  0  0  0999 V2000
    2.7085    1.7731   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    2.6376   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    1.8644    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    1.2768    0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    1.4297    1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    2.2835    1.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    0.4362    2.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -0.0399    2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    0.7447    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.5084    2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -2.2225    3.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -1.8543    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543   -0.8064    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   -0.9560    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423   -0.0525    0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671   -0.3789    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575   -1.8412    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1114    0.1128   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3821   -0.4447   -0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3968    0.4959   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4160    0.2124    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2338    1.4925    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5296    2.4515    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4815    1.2121    1.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0879   -4.6480    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727   -5.8082    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9338   -2.2520   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -3.5487    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -1.9848   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -1.4483   -2.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -2.2837   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332   -2.0085    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7480   -0.0054    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    1.0358    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4155    0.9162   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196   -0.3488   -0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997   -0.4216    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712   -1.8639    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.4170   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7003   -0.1303   -1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748    1.8372   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6824    2.6358   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368    3.6779    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497    1.7381   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    0.9662   -2.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8953    1.6007   -3.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    1.0815   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    1.1494   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    2.3638   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    3.1993   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    3.4118   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    2.6784    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    0.9240    3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4445    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    0.1616    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    1.3687    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -1.9367    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2551   -2.1562    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028   -2.4343    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9474   -1.8877    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881    1.2083   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9910    1.5347   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9516    0.0124    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0493   -0.6413    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8599    1.9384    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2997    3.0736    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4160    0.9093    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5799    2.9303   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5170    3.7756   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3318    1.7247   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8368   -2.8256   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752   -2.4126   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.4129    3.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7289    0.6143   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8230    1.7503   -3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034108 (Tylosin)


  Mrv1652312041821292D          

 64 67  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   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
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 25  4  1  0  0  0  0
 26  5  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  1  0  0  0  0
 29 16  1  0  0  0  0
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 31 15  1  0  0  0  0
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 34 20  1  0  0  0  0
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 64 39  1  0  0  0  0
 64 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034108

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C(\C)=C\C1COC1OC(C)C(O)C(OC)C1OC

> <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+

> <INCHI_KEY>
WBPYTXDJUQJLPQ-LLMNDNAOSA-N

> <FORMULA>
C46H77NO17

> <MOLECULAR_WEIGHT>
916.1001

> <EXACT_MASS>
915.519150043

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
98.81579269695519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(11E,13E)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-16-ethyl-4-hydroxy-15-{[(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>
2.315907304000004

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.953107909450043

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449610256633935

> <JCHEM_PKA_STRONGEST_BASIC>
7.195317495250497

> <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>
2-[(11E,13E)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-16-ethyl-4-hydroxy-15-{[(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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034108 (Tylosin)

HMDB0034108
     RDKit          3D
Tylosin
141144  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0034108 (Tylosin)

HEADER    PROTEIN                                 04-DEC-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-DEC-18         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.679  12.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      12.003   6.930   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.658  12.730   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+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                                                       
CONECT   15   14   31                                                       
CONECT   16   17   29                                                       
CONECT   17   16   48                                                       
CONECT   18   23   30                                                       
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                                                  
CONECT   25    4   32   39                                                  
CONECT   26    5   37   60                                                  
CONECT   27    6   40   61                                                  
CONECT   28    7   43   59                                                  
CONECT   29   16   19   39                                                  
CONECT   30   18   22   33                                                  
CONECT   31   15   24   49                                                  
CONECT   32   20   25   50                                                  
CONECT   33   13   30   62                                                  
CONECT   34   20   51   62                                                  
CONECT   35   21   59   63                                                  
CONECT   36   38   40   47                                                  
CONECT   37   26   41   52                                                  
CONECT   38   36   44   53                                                  
CONECT   39   25   29   64                                                  
CONECT   40   27   36   63                                                  
CONECT   41   37   42   56                                                  
CONECT   42   41   45   57                                                  
CONECT   43   28   46   54                                                  
CONECT   44   38   61   64                                                  
CONECT   45   42   58   60                                                  
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                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END
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3D PDB for HMDB0034108 (Tylosin)

COMPND    HMDB0034108
HETATM    1  C1  UNL     1       2.709   1.773  -1.825  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.159   2.638  -0.674  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.368   1.864   0.612  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.212   1.277   0.974  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.065   1.430   1.598  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.132   2.283   1.493  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.685   0.436   2.681  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.755  -0.040   2.427  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.337   0.745   1.452  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.756  -1.508   2.069  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.411  -2.223   3.268  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.445  -1.854   0.799  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.154  -0.806   0.215  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.514  -0.956   0.161  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.242  -0.053   0.932  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.567  -0.379   0.873  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.858  -1.841   1.119  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.111   0.113  -0.451  1.00  0.00           C  
HETATM   19  O6  UNL     1      -7.382  -0.445  -0.566  1.00  0.00           O  
HETATM   20  C14 UNL     1      -8.397   0.496  -0.494  1.00  0.00           C  
HETATM   21  C15 UNL     1      -9.416   0.212   0.579  1.00  0.00           C  
HETATM   22  C16 UNL     1     -10.234   1.492   0.756  1.00  0.00           C  
HETATM   23  C17 UNL     1      -9.530   2.451   1.692  1.00  0.00           C  
HETATM   24  O7  UNL     1     -11.481   1.212   1.315  1.00  0.00           O  
HETATM   25  C18 UNL     1     -10.355   2.159  -0.578  1.00  0.00           C  
HETATM   26  O8  UNL     1     -11.600   2.775  -0.654  1.00  0.00           O  
HETATM   27  C19 UNL     1     -10.271   1.147  -1.693  1.00  0.00           C  
HETATM   28  C20 UNL     1     -11.436   0.192  -1.695  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.052   0.482  -1.721  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.193  -0.212  -1.569  1.00  0.00           C  
HETATM   31  N1  UNL     1      -4.837   0.996  -2.258  1.00  0.00           N  
HETATM   32  C22 UNL     1      -5.954   1.671  -2.874  1.00  0.00           C  
HETATM   33  C23 UNL     1      -4.006   1.891  -1.496  1.00  0.00           C  
HETATM   34  C24 UNL     1      -3.965  -0.978  -1.260  1.00  0.00           C  
HETATM   35  O10 UNL     1      -2.896  -0.603  -2.116  1.00  0.00           O  
HETATM   36  C25 UNL     1      -0.616  -2.633  -0.202  1.00  0.00           C  
HETATM   37  C26 UNL     1      -0.674  -4.115   0.086  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.088  -4.648   0.010  1.00  0.00           C  
HETATM   39  O11 UNL     1      -2.273  -5.808   0.283  1.00  0.00           O  
HETATM   40  C28 UNL     1       0.640  -2.085  -0.662  1.00  0.00           C  
HETATM   41  C29 UNL     1       1.934  -2.252  -0.008  1.00  0.00           C  
HETATM   42  C30 UNL     1       2.229  -3.549   0.665  1.00  0.00           C  
HETATM   43  C31 UNL     1       3.016  -1.985  -1.035  1.00  0.00           C  
HETATM   44  O12 UNL     1       2.653  -1.448  -2.139  1.00  0.00           O  
HETATM   45  C32 UNL     1       4.411  -2.284  -0.872  1.00  0.00           C  
HETATM   46  C33 UNL     1       5.233  -2.008   0.096  1.00  0.00           C  
HETATM   47  C34 UNL     1       5.007  -1.291   1.345  1.00  0.00           C  
HETATM   48  C35 UNL     1       5.133  -2.132   2.616  1.00  0.00           C  
HETATM   49  C36 UNL     1       4.748  -0.005   1.470  1.00  0.00           C  
HETATM   50  C37 UNL     1       4.618   1.036   0.459  1.00  0.00           C  
HETATM   51  C38 UNL     1       5.808   1.981   0.669  1.00  0.00           C  
HETATM   52  O13 UNL     1       7.040   1.448   0.553  1.00  0.00           O  
HETATM   53  C39 UNL     1       7.415   0.916  -0.649  1.00  0.00           C  
HETATM   54  O14 UNL     1       7.920  -0.349  -0.507  1.00  0.00           O  
HETATM   55  C40 UNL     1       9.000  -0.422   0.359  1.00  0.00           C  
HETATM   56  C41 UNL     1       9.471  -1.864   0.388  1.00  0.00           C  
HETATM   57  C42 UNL     1      10.178   0.417  -0.071  1.00  0.00           C  
HETATM   58  O15 UNL     1      10.700  -0.130  -1.234  1.00  0.00           O  
HETATM   59  C43 UNL     1       9.675   1.837  -0.279  1.00  0.00           C  
HETATM   60  O16 UNL     1      10.682   2.636  -0.824  1.00  0.00           O  
HETATM   61  C44 UNL     1      10.937   3.678   0.063  1.00  0.00           C  
HETATM   62  C45 UNL     1       8.550   1.738  -1.287  1.00  0.00           C  
HETATM   63  O17 UNL     1       9.011   0.966  -2.351  1.00  0.00           O  
HETATM   64  C46 UNL     1       8.895   1.601  -3.571  1.00  0.00           C  
HETATM   65  H1  UNL     1       1.928   1.081  -1.411  1.00  0.00           H  
HETATM   66  H2  UNL     1       3.549   1.149  -2.184  1.00  0.00           H  
HETATM   67  H3  UNL     1       2.219   2.364  -2.611  1.00  0.00           H  
HETATM   68  H4  UNL     1       4.049   3.199  -0.948  1.00  0.00           H  
HETATM   69  H5  UNL     1       2.354   3.412  -0.480  1.00  0.00           H  
HETATM   70  H6  UNL     1       3.670   2.678   1.349  1.00  0.00           H  
HETATM   71  H7  UNL     1       0.755   0.924   3.664  1.00  0.00           H  
HETATM   72  H8  UNL     1       1.310  -0.445   2.698  1.00  0.00           H  
HETATM   73  H9  UNL     1      -1.292   0.162   3.377  1.00  0.00           H  
HETATM   74  H10 UNL     1      -1.983   1.369   1.862  1.00  0.00           H  
HETATM   75  H11 UNL     1       0.274  -1.937   2.069  1.00  0.00           H  
HETATM   76  H12 UNL     1      -2.407  -1.715   3.399  1.00  0.00           H  
HETATM   77  H13 UNL     1      -0.796  -2.023   4.142  1.00  0.00           H  
HETATM   78  H14 UNL     1      -1.545  -3.306   3.036  1.00  0.00           H  
HETATM   79  H15 UNL     1      -2.255  -2.594   1.079  1.00  0.00           H  
HETATM   80  H16 UNL     1      -3.746  -1.956   0.634  1.00  0.00           H  
HETATM   81  H17 UNL     1      -6.105   0.208   1.677  1.00  0.00           H  
HETATM   82  H18 UNL     1      -5.255  -2.156   1.990  1.00  0.00           H  
HETATM   83  H19 UNL     1      -5.703  -2.434   0.220  1.00  0.00           H  
HETATM   84  H20 UNL     1      -6.947  -1.888   1.405  1.00  0.00           H  
HETATM   85  H21 UNL     1      -6.288   1.208  -0.323  1.00  0.00           H  
HETATM   86  H22 UNL     1      -7.991   1.535  -0.366  1.00  0.00           H  
HETATM   87  H23 UNL     1      -8.952   0.012   1.565  1.00  0.00           H  
HETATM   88  H24 UNL     1     -10.049  -0.641   0.334  1.00  0.00           H  
HETATM   89  H25 UNL     1      -8.915   3.174   1.080  1.00  0.00           H  
HETATM   90  H26 UNL     1      -8.860   1.938   2.409  1.00  0.00           H  
HETATM   91  H27 UNL     1     -10.300   3.074   2.192  1.00  0.00           H  
HETATM   92  H28 UNL     1     -11.416   0.909   2.237  1.00  0.00           H  
HETATM   93  H29 UNL     1      -9.580   2.930  -0.757  1.00  0.00           H  
HETATM   94  H30 UNL     1     -11.517   3.776  -0.638  1.00  0.00           H  
HETATM   95  H31 UNL     1     -10.332   1.725  -2.653  1.00  0.00           H  
HETATM   96  H32 UNL     1     -12.016   0.221  -0.734  1.00  0.00           H  
HETATM   97  H33 UNL     1     -12.196   0.465  -2.480  1.00  0.00           H  
HETATM   98  H34 UNL     1     -11.128  -0.858  -1.951  1.00  0.00           H  
HETATM   99  H35 UNL     1      -5.816  -0.794  -2.315  1.00  0.00           H  
HETATM  100  H36 UNL     1      -6.473   2.369  -2.172  1.00  0.00           H  
HETATM  101  H37 UNL     1      -5.596   2.241  -3.754  1.00  0.00           H  
HETATM  102  H38 UNL     1      -6.647   0.860  -3.232  1.00  0.00           H  
HETATM  103  H39 UNL     1      -3.731   2.794  -2.104  1.00  0.00           H  
HETATM  104  H40 UNL     1      -3.111   1.453  -1.070  1.00  0.00           H  
HETATM  105  H41 UNL     1      -4.611   2.286  -0.656  1.00  0.00           H  
HETATM  106  H42 UNL     1      -4.134  -2.055  -1.549  1.00  0.00           H  
HETATM  107  H43 UNL     1      -3.245  -0.232  -2.964  1.00  0.00           H  
HETATM  108  H44 UNL     1      -1.318  -2.576  -1.111  1.00  0.00           H  
HETATM  109  H45 UNL     1      -0.357  -4.280   1.113  1.00  0.00           H  
HETATM  110  H46 UNL     1      -0.156  -4.708  -0.693  1.00  0.00           H  
HETATM  111  H47 UNL     1      -2.862  -3.957  -0.288  1.00  0.00           H  
HETATM  112  H48 UNL     1       0.789  -2.388  -1.750  1.00  0.00           H  
HETATM  113  H49 UNL     1       0.479  -0.966  -0.774  1.00  0.00           H  
HETATM  114  H50 UNL     1       2.194  -1.456   0.754  1.00  0.00           H  
HETATM  115  H51 UNL     1       2.067  -4.453   0.024  1.00  0.00           H  
HETATM  116  H52 UNL     1       1.868  -3.654   1.696  1.00  0.00           H  
HETATM  117  H53 UNL     1       3.359  -3.573   0.801  1.00  0.00           H  
HETATM  118  H54 UNL     1       4.837  -2.826  -1.754  1.00  0.00           H  
HETATM  119  H55 UNL     1       6.275  -2.413  -0.030  1.00  0.00           H  
HETATM  120  H56 UNL     1       5.342  -1.413   3.439  1.00  0.00           H  
HETATM  121  H57 UNL     1       5.944  -2.867   2.535  1.00  0.00           H  
HETATM  122  H58 UNL     1       4.198  -2.629   2.875  1.00  0.00           H  
HETATM  123  H59 UNL     1       4.596   0.367   2.508  1.00  0.00           H  
HETATM  124  H60 UNL     1       4.729   0.614  -0.544  1.00  0.00           H  
HETATM  125  H61 UNL     1       5.669   2.942   0.129  1.00  0.00           H  
HETATM  126  H62 UNL     1       5.697   2.289   1.762  1.00  0.00           H  
HETATM  127  H63 UNL     1       6.604   0.924  -1.389  1.00  0.00           H  
HETATM  128  H64 UNL     1       8.723  -0.134   1.393  1.00  0.00           H  
HETATM  129  H65 UNL     1       8.679  -2.577   0.633  1.00  0.00           H  
HETATM  130  H66 UNL     1       9.961  -2.113  -0.592  1.00  0.00           H  
HETATM  131  H67 UNL     1      10.318  -1.886   1.134  1.00  0.00           H  
HETATM  132  H68 UNL     1      10.924   0.369   0.749  1.00  0.00           H  
HETATM  133  H69 UNL     1      11.695  -0.198  -1.194  1.00  0.00           H  
HETATM  134  H70 UNL     1       9.324   2.204   0.697  1.00  0.00           H  
HETATM  135  H71 UNL     1      10.048   4.314   0.254  1.00  0.00           H  
HETATM  136  H72 UNL     1      11.291   3.272   1.028  1.00  0.00           H  
HETATM  137  H73 UNL     1      11.683   4.361  -0.409  1.00  0.00           H  
HETATM  138  H74 UNL     1       8.196   2.692  -1.672  1.00  0.00           H  
HETATM  139  H75 UNL     1       9.296   0.881  -4.335  1.00  0.00           H  
HETATM  140  H76 UNL     1       9.487   2.521  -3.665  1.00  0.00           H  
HETATM  141  H77 UNL     1       7.823   1.750  -3.879  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   50   70
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   71   72
CONECT    8    9   10   73
CONECT    9   74
CONECT   10   11   12   75
CONECT   11   76   77   78
CONECT   12   13   36   79
CONECT   13   14
CONECT   14   15   34   80
CONECT   15   16
CONECT   16   17   18   81
CONECT   17   82   83   84
CONECT   18   19   30   85
CONECT   19   20
CONECT   20   21   29   86
CONECT   21   22   87   88
CONECT   22   23   24   25
CONECT   23   89   90   91
CONECT   24   92
CONECT   25   26   27   93
CONECT   26   94
CONECT   27   28   29   95
CONECT   28   96   97   98
CONECT   30   31   34   99
CONECT   31   32   33
CONECT   32  100  101  102
CONECT   33  103  104  105
CONECT   34   35  106
CONECT   35  107
CONECT   36   37   40  108
CONECT   37   38  109  110
CONECT   38   39   39  111
CONECT   40   41  112  113
CONECT   41   42   43  114
CONECT   42  115  116  117
CONECT   43   44   44   45
CONECT   45   46   46  118
CONECT   46   47  119
CONECT   47   48   49   49
CONECT   48  120  121  122
CONECT   49   50  123
CONECT   50   51  124
CONECT   51   52  125  126
CONECT   52   53
CONECT   53   54   62  127
CONECT   54   55
CONECT   55   56   57  128
CONECT   56  129  130  131
CONECT   57   58   59  132
CONECT   58  133
CONECT   59   60   62  134
CONECT   60   61
CONECT   61  135  136  137
CONECT   62   63  138
CONECT   63   64
CONECT   64  139  140  141
END
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SMILES for HMDB0034108 (Tylosin)

CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C(\C)=C\C1COC1OC(C)C(O)C(OC)C1OC
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INCHI for HMDB0034108 (Tylosin)

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+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
TylanMeSH
Tylosin hydrochlorideMeSH
Tylosin tartrate (salt)MeSH
TylosineMeSH
Tartrate, tylosinMeSH
Tylosin tartrateMeSH
Hydrochloride, tylosinMeSH
FradizineMeSH
Corvel-tylocineHMDB
DehydrorelomycinHMDB
elanco-mHMDB
FrazidineHMDB
norco T-2HMDB
ParkenovaHMDB
TylonHMDB
TylosinMeSH
Chemical FormulaC46H77NO17
Average Molecular Weight916.1001
Monoisotopic Molecular Weight915.519150043
IUPAC Name2-[(11E,13E)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-16-ethyl-4-hydroxy-15-{[(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 Name2-[(11E,13E)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-16-ethyl-4-hydroxy-15-{[(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
CAS Registry Number1401-69-0
SMILES
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C(\C)=C\C1COC1OC(C)C(O)C(OC)C1OC
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+
InChI KeyWBPYTXDJUQJLPQ-LLMNDNAOSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAminoglycosides
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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point131 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.005 mg/mL at 25 °CNot Available
LogP1.63Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP1.46ALOGPS
logP2.32ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)12.45ChemAxon
pKa (Strongest Basic)7.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area238.67 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity232.21 m³·mol⁻¹ChemAxon
Polarizability98.82 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+298.45230932474
DeepCCS[M-H]-296.61230932474
DeepCCS[M-2H]-330.64630932474
DeepCCS[M+Na]+304.66530932474
AllCCS[M+H]+298.332859911
AllCCS[M+H-H2O]+298.332859911
AllCCS[M+NH4]+298.432859911
AllCCS[M+Na]+298.432859911
AllCCS[M-H]-276.832859911
AllCCS[M+Na-2H]-283.932859911
AllCCS[M+HCOO]-291.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.68 minutes32390414
Predicted by Siyang on May 30, 202214.8071 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.16 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid150.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3561.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid119.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid227.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid159.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid121.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid467.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid579.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)300.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1292.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid617.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1560.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid365.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid402.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate150.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA284.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tylosin 10V, Positive-QTOFsplash10-000t-0100190762-470bea8fef78f920d2b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tylosin 20V, Positive-QTOFsplash10-008a-1200490300-d317b82ba97107fcfb362017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tylosin 40V, Positive-QTOFsplash10-059t-1800590010-9c2e267d4192bf0461ad2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tylosin 10V, Negative-QTOFsplash10-03dj-0981080686-b55a1155803a66b21a132017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tylosin 20V, Negative-QTOFsplash10-0002-1500192030-26b62428a4b5cb8996912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tylosin 40V, Negative-QTOFsplash10-0002-5300090100-13d7422257d01f00b74e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tylosin 10V, Negative-QTOFsplash10-03di-0301000196-ce9ae9d224dad12ba4462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tylosin 20V, Negative-QTOFsplash10-03ka-3900030482-eb51ac617d0c89ec92b92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tylosin 40V, Negative-QTOFsplash10-002f-6409071031-8aea06aa6faeab4d5fdb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tylosin 10V, Positive-QTOFsplash10-014i-0101011379-688871723cabd3ef4fc82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tylosin 20V, Positive-QTOFsplash10-014i-0102040193-64d948930b3ff5335ca82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tylosin 40V, Positive-QTOFsplash10-0avj-1900130000-eec2f3b7d123d62b59542021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012374
KNApSAcK IDC00018311
Chemspider ID4865403
KEGG Compound IDC01457
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTylosin
METLIN IDNot Available
PubChem Compound6260974
PDB IDNot Available
ChEBI ID17658
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. van der Wolf PJ, Wolbers WB, Elbers AR, van der Heijden HM, Koppen JM, Hunneman WA, van Schie FW, Tielen MJ: Herd level husbandry factors associated with the serological Salmonella prevalence in finishing pig herds in The Netherlands. Vet Microbiol. 2001 Feb 12;78(3):205-19. [PubMed:11165065 ]
  2. Harvey RB, Edrington TS, Kubena LF, Corrier DE, Elissalde MH: Influence of the antibiotics lincomycin and tylosin on aflatoxicosis when added to aflatoxin-contaminated diets of growing swine. J Vet Diagn Invest. 1995 Jul;7(3):374-9. [PubMed:7578454 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .