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Showing metabocard for Troleandomycin (HMDB0015448)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (8)transporters (1) Show 9 proteinsXML
enzymes (8)transporters (1) Show 9 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:51:59 UTC
HMDB IDHMDB0015448
Secondary Accession Numbers
  • HMDB15448
Metabolite Identification
Common NameTroleandomycin
DescriptionTroleandomycin, also known as oleandocetine or tribiocillina, 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, troleandomycin is considered to be a macrolide lipid molecule. Translocation of peptides from the "A" or acceptor site to the "P" or donor site is prevented, and subsequent protein synthesis is inhibited. Troleandomycin is a drug which is used for the treatment of bacterial infection. Troleandomycin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. In humans, troleandomycin is involved in troleandomycin action pathway. Troleandomycin is only found in individuals that have used or taken this drug. Troleandomycin acts by penetrating the bacterial cell membrane and reversibly binding to the 50 S subunit of bacterial ribosomes or near the "P" or donor site so that binding of tRNA (transfer RNA) to the donor site is blocked. This binding inhibits translocation of tRNA along the A, P, and E sites of the ribosome. Troleandomycin inhibits clearance of theophylline and can increase the likelyhood of toxicity in patients recieving theophylline therapy . It is a macrolide antibiotic that is similar to erythromycin. As a macrolide, troleandomycin binds to the 50S subunit of the bacterial ribosome . Bacterial cell growth and duplication is inhibited without the ability to generate the necessary proteins. Troleandomycin, like other macrolide antibiotics, inhibits bacterial protein synthesis to prevent growth. With tRNA unable to move from site to site, amino acids cannot be deposited onto the polypeptide chain leading to failure of protein synthesis.
Structure
Data?1582753298
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015448 (Troleandomycin)

1361
  Mrv0541 02231215242D          

 57 60  0  0  1  0            999 V2000
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M  END
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3D MOL for HMDB0015448 (Troleandomycin)

HMDB0015448
     RDKit          3D
Troleandomycin
124127  0  0  0  0  0  0  0  0999 V2000
    6.2748   -1.0207    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -1.5226    0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -2.2005    1.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1242   -1.4280    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.7875    0.6898 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3846   -0.1848   -0.8092 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2714    8.3959   -2.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7966   -1.0938   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502   -4.4190   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -3.6658    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -4.8673    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642   -4.1969    3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -4.7725    3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -5.5150    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.4549    2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   -2.3762    3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -2.0537    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -3.0460    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -5.3274   -3.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -4.8281   -3.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -6.2588   -2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -1.6540   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -0.9543   -3.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.9876   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642    0.6050   -3.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -3.6881    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -5.4575    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -5.9003    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -5.5830    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -3.5965   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206   -7.4298    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067   -6.2612    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057   -6.3210    0.1171 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
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  8  9  1  0
  8 10  1  0
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 17 18  1  0
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 52118  1  0
 52119  1  0
 52120  1  0
 53121  1  6
 56122  1  0
 56123  1  0
 56124  1  0
M  END
Download

3D SDF for HMDB0015448 (Troleandomycin)

1361
  Mrv0541 02231215242D          

 57 60  0  0  1  0            999 V2000
    5.5245   -2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6515   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3495   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7949   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949   -3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0804   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.0938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659    1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949    2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804    3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
  1 21  1  0  0  0  0
 20  2  1  1  0  0  0
 29  2  1  1  0  0  0
 24  3  1  1  0  0  0
 38  3  1  6  0  0  0
  4 29  1  0  0  0  0
  4 37  1  0  0  0  0
  5 23  2  0  0  0  0
 27  6  1  1  0  0  0
  6 50  1  0  0  0  0
  7 35  1  0  0  0  0
  7 39  1  0  0  0  0
 32  8  1  6  0  0  0
  8 52  1  0  0  0  0
  9 38  1  0  0  0  0
  9 45  1  0  0  0  0
 10 39  2  0  0  0  0
 43 11  1  1  0  0  0
 11 54  1  0  0  0  0
 44 12  1  6  0  0  0
 12 56  1  0  0  0  0
 13 50  2  0  0  0  0
 14 52  2  0  0  0  0
 15 56  2  0  0  0  0
 33 16  1  1  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 30  1  6  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 34  1  6  0  0  0
 27 31  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  1  0  0  0
 29 32  1  0  0  0  0
 31 35  1  0  0  0  0
 31 41  1  1  0  0  0
 32 33  1  0  0  0  0
 33 36  1  0  0  0  0
 35 46  1  6  0  0  0
 36 37  1  0  0  0  0
 37 47  1  1  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 51  1  1  0  0  0
 50 53  1  0  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015448

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1

> <INCHI_KEY>
LQCLVBQBTUVCEQ-QTFUVMRISA-N

> <FORMULA>
C41H67NO15

> <MOLECULAR_WEIGHT>
813.9684

> <EXACT_MASS>
813.451070479

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.07541324039954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R,6S,7S,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4S,6R)-3-(acetyloxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-12-{[(2R,4S,5S,6S)-5-(acetyloxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadecan-6-yl acetate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.298514644666666

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.753065354218315

> <JCHEM_PKA_STRONGEST_BASIC>
7.867024279540295

> <JCHEM_POLAR_SURFACE_AREA>
184.19

> <JCHEM_REFRACTIVITY>
201.14699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
troleandomycin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015448 (Troleandomycin)

HMDB0015448
     RDKit          3D
Troleandomycin
124127  0  0  0  0  0  0  0  0999 V2000
    6.2748   -1.0207    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -1.5226    0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -2.2005    1.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1242   -1.4280    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.7875    0.6898 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2406   -0.7988    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -0.1848   -0.8092 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9255    1.1659   -0.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2374    2.0371   -1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    1.8621    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.3422    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    2.9929    1.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    4.2707    0.7165 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2643    4.8415    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    5.2247    1.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2453    4.7866    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    5.3787    0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1598    6.6977   -0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    7.0074   -1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    8.3959   -2.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    6.0695   -2.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    4.8585    0.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4555    6.0676    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    3.9794   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    4.1281   -1.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    2.9781   -0.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9064    3.1672    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378    3.3711   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    1.5606   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    1.3098   -1.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9833    1.6099   -3.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.1376   -1.4400 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0015448 (Troleandomycin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1361                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      10.312  -5.569   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      15.083  -1.925   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      12.416   2.695   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.750  -4.235   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       9.748  -1.925   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.748  -4.235   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.415   0.385   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      17.751  -3.465   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.750   5.005   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.748   2.695   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      17.751   2.695   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      17.751   5.775   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.414  -1.925   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      16.417  -1.155   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.417   8.085   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      17.751  -6.545   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.082  -4.235   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.416  -3.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.416  -1.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.750  -1.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.852  -5.569   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.750   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.748  -3.465   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.416   1.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.415  -4.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.082  -1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.081  -3.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.083  -3.465   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.083   1.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.081  -1.925   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.417  -4.235   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.417  -5.775   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.415  -5.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.415  -1.155   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.083  -6.545   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.750  -5.775   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.750   3.465   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.748   1.155   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.749  -0.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.748  -1.155   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.083   2.695   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.417   3.465   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.417   5.005   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.083   5.775   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.415  -2.695   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.416  -6.545   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.085  -5.775   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.751  -8.085   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.414  -3.465   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.083   7.315   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.751  -1.925   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.080  -4.235   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.085   3.465   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.085  -1.155   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.751   7.315   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.085   8.085   0.000  0.00  0.00           C+0
CONECT    1   17   21                                                       
CONECT    2   20   29                                                       
CONECT    3   24   38                                                       
CONECT    4   29   37                                                       
CONECT    5   23                                                            
CONECT    6   27   50                                                       
CONECT    7   35   39                                                       
CONECT    8   32   52                                                       
CONECT    9   38   45                                                       
CONECT   10   39                                                            
CONECT   11   43   54                                                       
CONECT   12   44   56                                                       
CONECT   13   50                                                            
CONECT   14   52                                                            
CONECT   15   56                                                            
CONECT   16   33   48   49                                                  
CONECT   17    1   18   21   23                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20    2   19   22                                                  
CONECT   21    1   17                                                       
CONECT   22   20   24   30                                                  
CONECT   23    5   17   25                                                  
CONECT   24    3   22   28                                                  
CONECT   25   23   27   34                                                  
CONECT   26   19                                                            
CONECT   27    6   25   31                                                  
CONECT   28   24   39   40                                                  
CONECT   29    2    4   32                                                  
CONECT   30   22                                                            
CONECT   31   27   35   41                                                  
CONECT   32    8   29   33                                                  
CONECT   33   16   32   36                                                  
CONECT   34   25                                                            
CONECT   35    7   31   46                                                  
CONECT   36   33   37                                                       
CONECT   37    4   36   47                                                  
CONECT   38    3    9   42                                                  
CONECT   39    7   10   28                                                  
CONECT   40   28                                                            
CONECT   41   31                                                            
CONECT   42   38   43                                                       
CONECT   43   11   42   44                                                  
CONECT   44   12   43   45                                                  
CONECT   45    9   44   51                                                  
CONECT   46   35                                                            
CONECT   47   37                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50    6   13   53                                                  
CONECT   51   45                                                            
CONECT   52    8   14   55                                                  
CONECT   53   50                                                            
CONECT   54   11                                                            
CONECT   55   52                                                            
CONECT   56   12   15   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END
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3D PDB for HMDB0015448 (Troleandomycin)

COMPND    HMDB0015448
HETATM    1  C1  UNL     1       6.275  -1.021   0.807  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.027  -1.523   0.468  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.414  -2.201   1.499  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.124  -1.428   1.803  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.157  -1.787   0.690  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.241  -0.799   0.437  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.385  -0.185  -0.809  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.925   1.166  -0.548  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.237   2.037  -1.705  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.307   1.862   0.605  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.241   1.342   1.062  1.00  0.00           O  
HETATM   12  O4  UNL     1       1.786   2.993   1.199  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.979   4.271   0.716  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.264   4.842   1.336  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.847   5.225   1.133  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.245   4.787   2.429  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.156   5.379   0.004  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.160   6.698  -0.500  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.279   7.007  -1.778  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.271   8.396  -2.309  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.701   6.070  -2.516  1.00  0.00           O  
HETATM   22  C16 UNL     1      -1.512   4.858   0.359  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.456   6.068   0.430  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.053   3.979  -0.717  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.576   4.128  -1.823  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.099   2.978  -0.513  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.906   3.167   0.779  1.00  0.00           C  
HETATM   28  O8  UNL     1      -4.438   3.371  -0.495  1.00  0.00           O  
HETATM   29  C21 UNL     1      -2.745   1.561  -0.763  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.524   1.310  -1.614  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.983   1.610  -3.053  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.126  -0.138  -1.440  1.00  0.00           C  
HETATM   33  O9  UNL     1      -1.724  -0.732  -0.357  1.00  0.00           O  
HETATM   34  C25 UNL     1      -2.724  -1.654  -0.637  1.00  0.00           C  
HETATM   35  O10 UNL     1      -3.965  -1.333  -0.193  1.00  0.00           O  
HETATM   36  C26 UNL     1      -4.962  -2.246  -0.302  1.00  0.00           C  
HETATM   37  C27 UNL     1      -6.316  -1.727   0.131  1.00  0.00           C  
HETATM   38  C28 UNL     1      -4.662  -3.596   0.300  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.206  -3.770   0.639  1.00  0.00           C  
HETATM   40  N1  UNL     1      -2.865  -3.563   2.008  1.00  0.00           N  
HETATM   41  C30 UNL     1      -3.551  -4.566   2.839  1.00  0.00           C  
HETATM   42  C31 UNL     1      -3.238  -2.289   2.548  1.00  0.00           C  
HETATM   43  C32 UNL     1      -2.296  -3.068  -0.351  1.00  0.00           C  
HETATM   44  O11 UNL     1      -2.181  -3.836  -1.537  1.00  0.00           O  
HETATM   45  C33 UNL     1      -1.037  -4.443  -1.951  1.00  0.00           C  
HETATM   46  C34 UNL     1      -0.942  -5.241  -3.211  1.00  0.00           C  
HETATM   47  O12 UNL     1       0.014  -4.357  -1.277  1.00  0.00           O  
HETATM   48  C35 UNL     1       0.282  -0.496  -1.672  1.00  0.00           C  
HETATM   49  C36 UNL     1       0.571  -0.402  -3.174  1.00  0.00           C  
HETATM   50  O13 UNL     1       1.651  -3.026   0.982  1.00  0.00           O  
HETATM   51  C37 UNL     1       2.588  -3.821   1.646  1.00  0.00           C  
HETATM   52  C38 UNL     1       2.246  -5.287   1.344  1.00  0.00           C  
HETATM   53  C39 UNL     1       3.965  -3.587   1.090  1.00  0.00           C  
HETATM   54  O14 UNL     1       4.903  -4.572   1.399  1.00  0.00           O  
HETATM   55  C40 UNL     1       5.528  -5.366   0.425  1.00  0.00           C  
HETATM   56  C41 UNL     1       6.509  -6.387   0.792  1.00  0.00           C  
HETATM   57  O15 UNL     1       5.172  -5.117  -0.758  1.00  0.00           O  
HETATM   58  H1  UNL     1       6.753  -0.479  -0.032  1.00  0.00           H  
HETATM   59  H2  UNL     1       6.124  -0.277   1.616  1.00  0.00           H  
HETATM   60  H3  UNL     1       6.955  -1.795   1.218  1.00  0.00           H  
HETATM   61  H4  UNL     1       5.062  -2.189   2.375  1.00  0.00           H  
HETATM   62  H5  UNL     1       3.407  -0.374   1.823  1.00  0.00           H  
HETATM   63  H6  UNL     1       2.731  -1.674   2.814  1.00  0.00           H  
HETATM   64  H7  UNL     1       2.808  -1.873  -0.225  1.00  0.00           H  
HETATM   65  H8  UNL     1       2.277  -0.742  -1.276  1.00  0.00           H  
HETATM   66  H9  UNL     1       2.972   0.958  -0.105  1.00  0.00           H  
HETATM   67  H10 UNL     1       2.552   1.412  -2.568  1.00  0.00           H  
HETATM   68  H11 UNL     1       3.169   2.660  -1.520  1.00  0.00           H  
HETATM   69  H12 UNL     1       1.459   2.773  -1.975  1.00  0.00           H  
HETATM   70  H13 UNL     1       2.084   4.407  -0.356  1.00  0.00           H  
HETATM   71  H14 UNL     1       4.035   4.056   1.351  1.00  0.00           H  
HETATM   72  H15 UNL     1       3.579   5.721   0.702  1.00  0.00           H  
HETATM   73  H16 UNL     1       2.999   5.252   2.319  1.00  0.00           H  
HETATM   74  H17 UNL     1       1.283   6.245   1.306  1.00  0.00           H  
HETATM   75  H18 UNL     1      -0.562   5.477   2.714  1.00  0.00           H  
HETATM   76  H19 UNL     1       0.005   3.720   2.492  1.00  0.00           H  
HETATM   77  H20 UNL     1       1.052   4.950   3.206  1.00  0.00           H  
HETATM   78  H21 UNL     1       0.232   4.729  -0.825  1.00  0.00           H  
HETATM   79  H22 UNL     1      -0.658   8.937  -2.089  1.00  0.00           H  
HETATM   80  H23 UNL     1       1.170   8.915  -1.895  1.00  0.00           H  
HETATM   81  H24 UNL     1       0.401   8.361  -3.404  1.00  0.00           H  
HETATM   82  H25 UNL     1      -1.543   4.350   1.349  1.00  0.00           H  
HETATM   83  H26 UNL     1      -3.387   5.876  -0.123  1.00  0.00           H  
HETATM   84  H27 UNL     1      -2.719   6.304   1.481  1.00  0.00           H  
HETATM   85  H28 UNL     1      -1.996   6.955  -0.059  1.00  0.00           H  
HETATM   86  H29 UNL     1      -3.742   4.056   1.388  1.00  0.00           H  
HETATM   87  H30 UNL     1      -4.220   2.263   1.349  1.00  0.00           H  
HETATM   88  H31 UNL     1      -3.613   1.102  -1.290  1.00  0.00           H  
HETATM   89  H32 UNL     1      -2.634   1.000   0.198  1.00  0.00           H  
HETATM   90  H33 UNL     1      -0.716   2.009  -1.437  1.00  0.00           H  
HETATM   91  H34 UNL     1      -2.969   2.106  -3.081  1.00  0.00           H  
HETATM   92  H35 UNL     1      -2.096   0.591  -3.530  1.00  0.00           H  
HETATM   93  H36 UNL     1      -1.233   2.132  -3.643  1.00  0.00           H  
HETATM   94  H37 UNL     1      -1.657  -0.629  -2.330  1.00  0.00           H  
HETATM   95  H38 UNL     1      -2.799  -1.622  -1.768  1.00  0.00           H  
HETATM   96  H39 UNL     1      -5.089  -2.423  -1.397  1.00  0.00           H  
HETATM   97  H40 UNL     1      -6.264  -1.088   1.024  1.00  0.00           H  
HETATM   98  H41 UNL     1      -6.994  -2.589   0.296  1.00  0.00           H  
HETATM   99  H42 UNL     1      -6.797  -1.094  -0.661  1.00  0.00           H  
HETATM  100  H43 UNL     1      -5.050  -4.419  -0.338  1.00  0.00           H  
HETATM  101  H44 UNL     1      -5.230  -3.666   1.250  1.00  0.00           H  
HETATM  102  H45 UNL     1      -2.993  -4.867   0.471  1.00  0.00           H  
HETATM  103  H46 UNL     1      -4.564  -4.197   3.100  1.00  0.00           H  
HETATM  104  H47 UNL     1      -2.948  -4.773   3.743  1.00  0.00           H  
HETATM  105  H48 UNL     1      -3.583  -5.515   2.264  1.00  0.00           H  
HETATM  106  H49 UNL     1      -2.622  -1.455   2.221  1.00  0.00           H  
HETATM  107  H50 UNL     1      -3.090  -2.376   3.665  1.00  0.00           H  
HETATM  108  H51 UNL     1      -4.322  -2.054   2.437  1.00  0.00           H  
HETATM  109  H52 UNL     1      -1.300  -3.046   0.118  1.00  0.00           H  
HETATM  110  H53 UNL     1       0.074  -5.327  -3.600  1.00  0.00           H  
HETATM  111  H54 UNL     1      -1.663  -4.828  -3.976  1.00  0.00           H  
HETATM  112  H55 UNL     1      -1.314  -6.259  -2.977  1.00  0.00           H  
HETATM  113  H56 UNL     1       0.218  -1.654  -1.590  1.00  0.00           H  
HETATM  114  H57 UNL     1      -0.264  -0.954  -3.667  1.00  0.00           H  
HETATM  115  H58 UNL     1       1.484  -0.988  -3.429  1.00  0.00           H  
HETATM  116  H59 UNL     1       0.564   0.605  -3.567  1.00  0.00           H  
HETATM  117  H60 UNL     1       2.508  -3.688   2.730  1.00  0.00           H  
HETATM  118  H61 UNL     1       2.230  -5.457   0.256  1.00  0.00           H  
HETATM  119  H62 UNL     1       3.084  -5.900   1.769  1.00  0.00           H  
HETATM  120  H63 UNL     1       1.347  -5.583   1.884  1.00  0.00           H  
HETATM  121  H64 UNL     1       3.848  -3.597  -0.035  1.00  0.00           H  
HETATM  122  H65 UNL     1       6.121  -7.430   0.661  1.00  0.00           H  
HETATM  123  H66 UNL     1       6.907  -6.261   1.810  1.00  0.00           H  
HETATM  124  H67 UNL     1       7.406  -6.321   0.117  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3
CONECT    3    4   53   61
CONECT    4    5   62   63
CONECT    5    6   50   64
CONECT    6    7
CONECT    7    8   48   65
CONECT    8    9   10   66
CONECT    9   67   68   69
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   15   70
CONECT   14   71   72   73
CONECT   15   16   17   74
CONECT   16   75   76   77
CONECT   17   18   22   78
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   79   80   81
CONECT   22   23   24   82
CONECT   23   83   84   85
CONECT   24   25   25   26
CONECT   26   27   28   29
CONECT   27   28   86   87
CONECT   29   30   88   89
CONECT   30   31   32   90
CONECT   31   91   92   93
CONECT   32   33   48   94
CONECT   33   34
CONECT   34   35   43   95
CONECT   35   36
CONECT   36   37   38   96
CONECT   37   97   98   99
CONECT   38   39  100  101
CONECT   39   40   43  102
CONECT   40   41   42
CONECT   41  103  104  105
CONECT   42  106  107  108
CONECT   43   44  109
CONECT   44   45
CONECT   45   46   47   47
CONECT   46  110  111  112
CONECT   48   49  113
CONECT   49  114  115  116
CONECT   50   51
CONECT   51   52   53  117
CONECT   52  118  119  120
CONECT   53   54  121
CONECT   54   55
CONECT   55   56   57   57
CONECT   56  122  123  124
END
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SMILES for HMDB0015448 (Troleandomycin)

CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
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INCHI for HMDB0015448 (Troleandomycin)

InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
OleandocetineChEBI
Oleandomycin triacetateChEBI
Oleandomycin triacetyl esterChEBI
TriacetyloleandomycinChEBI
TriacetyloleandomycinumChEBI
TribiocillinaChEBI
TriocetinChEBI
TroleandomicinaChEBI
TroleandomycineChEBI
TroleandomycinumChEBI
TAOKegg
Oleandomycin triacetic acidGenerator
Oleandomycin, triacetate (ester)HMDB
Pfizer brand OF troleandomycinHMDB
OleandocetinHMDB
Chemical FormulaC41H67NO15
Average Molecular Weight813.9684
Monoisotopic Molecular Weight813.451070479
IUPAC Name(3R,5R,6S,7S,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4S,6R)-3-(acetyloxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-12-{[(2R,4S,5S,6S)-5-(acetyloxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadecan-6-yl acetate
Traditional Nametroleandomycin
CAS Registry Number2751-09-9
SMILES
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
InChI Identifier
InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
InChI KeyLQCLVBQBTUVCEQ-QTFUVMRISA-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
  • Tetracarboxylic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Acetal
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.019 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP3.76ALOGPS
logP4.3ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)16.75ChemAxon
pKa (Strongest Basic)7.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area184.19 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity201.15 m³·mol⁻¹ChemAxon
Polarizability86.08 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]+277.04130932474
DeepCCS[M-H]-275.32830932474
DeepCCS[M-2H]-309.35930932474
DeepCCS[M+Na]+283.19830932474
AllCCS[M+H]+274.632859911
AllCCS[M+H-H2O]+274.432859911
AllCCS[M+NH4]+274.732859911
AllCCS[M+Na]+274.732859911
AllCCS[M-H]-256.932859911
AllCCS[M+Na-2H]-262.932859911
AllCCS[M+HCOO]-269.532859911

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, 2022.5.4 minutes32390414
Predicted by Siyang on May 30, 202216.2109 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.24 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid87.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3496.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid120.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid237.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid125.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid116.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid608.2 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 Acid620.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)297.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1513.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid663.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2081.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid394.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid448.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate92.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA170.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TroleandomycinCO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O3999.2Standard polar33892256
TroleandomycinCO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O4267.4Standard non polar33892256
TroleandomycinCO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O4266.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Troleandomycin,1TMS,isomer #1CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)C(C)=C(O[Si](C)(C)C)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O4054.2Semi standard non polar33892256
Troleandomycin,1TMS,isomer #1CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)C(C)=C(O[Si](C)(C)C)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O4330.9Standard non polar33892256
Troleandomycin,1TMS,isomer #1CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)C(C)=C(O[Si](C)(C)C)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O5865.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Troleandomycin 10V, Positive-QTOFsplash10-044i-0000396720-010a6bfc5873eb26f8d82017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Troleandomycin 20V, Positive-QTOFsplash10-00or-1400893200-e70475ccb68517d4a5552017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Troleandomycin 40V, Positive-QTOFsplash10-0a4i-5520691100-fc9db98bb012601525a42017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Troleandomycin 10V, Negative-QTOFsplash10-0229-2200022920-19c16144ba1942133bf72017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Troleandomycin 20V, Negative-QTOFsplash10-0nmi-2000142900-b78b053c07239e7175ec2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Troleandomycin 40V, Negative-QTOFsplash10-0a4i-9201232300-ab5621095679b26e26c22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Troleandomycin 10V, Positive-QTOFsplash10-03di-0010021790-524dbbf8f64e035952db2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Troleandomycin 20V, Positive-QTOFsplash10-02wa-0410095710-ce69ae8b1a0bf939674c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Troleandomycin 40V, Positive-QTOFsplash10-0pbj-6930005110-58f97cb69fa43450a8d02021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Troleandomycin 10V, Negative-QTOFsplash10-0bt9-8200032920-c49aa2107eb208884a402021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Troleandomycin 20V, Negative-QTOFsplash10-0a4i-9000000000-40983cde87f8af9616462021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Troleandomycin 40V, Negative-QTOFsplash10-0a4l-9000000000-9b2c89d886e8db7fc0d42021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01361 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01361 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13179
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16707
KEGG Compound IDC12753
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTroleandomycin
METLIN IDNot Available
PubChem Compound202225
PDB IDNot Available
ChEBI ID45735
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 ReferencesNot Available

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Cytochrome P450 2C9
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Ono S, Hatanaka T, Hotta H, Satoh T, Gonzalez FJ, Tsutsui M: Specificity of substrate and inhibitor probes for cytochrome P450s: evaluation of in vitro metabolism using cDNA-expressed human P450s and human liver microsomes. Xenobiotica. 1996 Jul;26(7):681-93. [PubMed:8819299 ]
Enzyme Details
3. Cytochrome P450 2C19
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:
CYP2C19
Uniprot ID:
P33261
Molecular weight:
55944.565
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
4. Cytochrome P450 3A43
General function:
Involved in monooxygenase activity
Specific function:
Exhibits low testosterone 6-beta-hydroxylase activity.
Gene Name:
CYP3A43
Uniprot ID:
Q9HB55
Molecular weight:
57756.285
References
  1. Ledirac N, de Sousa G, Fontaine F, Agouridas C, Gugenheim J, Lorenzon G, Rahmani R: Effects of macrolide antibiotics on CYP3A expression in human and rat hepatocytes: interspecies differences in response to troleandomycin. Drug Metab Dispos. 2000 Dec;28(12):1391-3. [PubMed:11095572 ]
Enzyme Details
5. Cytochrome P450 2C18
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP2C18
Uniprot ID:
P33260
Molecular weight:
55710.075
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
6. Cytochrome P450 3A5
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
References
  1. Klees TM, Sheffels P, Dale O, Kharasch ED: Metabolism of alfentanil by cytochrome p4503a (cyp3a) enzymes. Drug Metab Dispos. 2005 Mar;33(3):303-11. Epub 2004 Nov 22. [PubMed:15557344 ]
Enzyme Details
7. Cytochrome P450 2C8
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:
CYP2C8
Uniprot ID:
P10632
Molecular weight:
55824.275
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
8. Cytochrome P450 2A6
General function:
Involved in monooxygenase activity
Specific function:
Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase. Acts as a 1,4-cineole 2-exo-monooxygenase. Possesses low phenacetin O-deethylation activity.
Gene Name:
CYP2A6
Uniprot ID:
P11509
Molecular weight:
56517.005
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Transporters

Enzyme Details
1. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Wang EJ, Casciano CN, Clement RP, Johnson WW: Active transport of fluorescent P-glycoprotein substrates: evaluation as markers and interaction with inhibitors. Biochem Biophys Res Commun. 2001 Nov 30;289(2):580-5. [PubMed:11716514 ]
  2. Ekins S, Kim RB, Leake BF, Dantzig AH, Schuetz EG, Lan LB, Yasuda K, Shepard RL, Winter MA, Schuetz JD, Wikel JH, Wrighton SA: Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein. Mol Pharmacol. 2002 May;61(5):964-73. [PubMed:11961113 ]
  3. Yasuda K, Lan LB, Sanglard D, Furuya K, Schuetz JD, Schuetz EG: Interaction of cytochrome P450 3A inhibitors with P-glycoprotein. J Pharmacol Exp Ther. 2002 Oct;303(1):323-32. [PubMed:12235267 ]