Np mrd loader

Showing NP-Card for Tiacumicin B (NP0021170)

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Record Information
Version2.0
Created at2021-01-06 06:27:38 UTC
Updated at2021-07-15 17:35:38 UTC
NP-MRD IDNP0021170
Secondary Accession NumbersNone
Natural Product Identification
Common NameTiacumicin B
Provided ByNPAtlasNPAtlas Logo
DescriptionFidaxomicin is also known as lipiarmycin or dificid. Tiacumicin B is found in Actinoplanes deccanensis nov. sp., Dactylosporangium aurantiacum, Dactylosporangium aurantiacum subsp. hamdenensis AB718C-41 and Micromonospora echinospora subsp. armeniaca subsp. nov. KMR-593. Tiacumicin B was first documented in 2021 (PMID: 34327111). Based on a literature review very few articles have been published on Fidaxomicin (PMID: 34294848) (PMID: 34292496) (PMID: 34262988).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021170 (Tiacumicin B)


  Mrv1652307042107573D          

146149  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0021170 (Tiacumicin B)

     RDKit          3D

146149  0  0  0  0  0  0  0  0999 V2000
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 65140  1  0
 65141  1  0
 66142  1  0
 71143  1  6
 72144  1  0
 72145  1  0
 72146  1  0
M  END
Download

3D SDF for NP0021170 (Tiacumicin B)


  Mrv1652307042107573D          

146149  0  0  0  0            999 V2000
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 49116  1  6  0  0  0
 50117  1  0  0  0  0
 50118  1  0  0  0  0
 50119  1  0  0  0  0
 51120  1  0  0  0  0
 51121  1  0  0  0  0
 51122  1  0  0  0  0
 52123  1  6  0  0  0
 53124  1  0  0  0  0
 54125  1  1  0  0  0
 55126  1  0  0  0  0
 57127  1  0  0  0  0
 57128  1  0  0  0  0
 57129  1  0  0  0  0
 58130  1  0  0  0  0
 60131  1  0  0  0  0
 60132  1  0  0  0  0
 60133  1  0  0  0  0
 61134  1  0  0  0  0
 62135  1  0  0  0  0
 62136  1  0  0  0  0
 63137  1  1  0  0  0
 64138  1  1  0  0  0
 65139  1  0  0  0  0
 65140  1  0  0  0  0
 65141  1  0  0  0  0
 66142  1  0  0  0  0
 71143  1  6  0  0  0
 72144  1  0  0  0  0
 72145  1  0  0  0  0
 72146  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Cl)C(O[H])=C(C(=O)O[C@]2([H])[C@]([H])(O[C@@]([H])(OC([H])([H])C3=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]4([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]4([H])O[H])\C(=C(\[H])/C(=C([H])\C([H])([H])[C@]([H])(OC\3=O)[C@]([H])(O[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])O[H])C([H])([H])[H])C(=C1Cl)C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15-,25-19-,26-22-,27-21-,31-17-/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1

> <INCHI_KEY>
ZVGNESXIJDCBKN-VUCVDCOISA-N

> <FORMULA>
C52H74Cl2O18

> <MOLECULAR_WEIGHT>
1058.05

> <EXACT_MASS>
1056.4252209

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
111.81723038927387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-6-{[(3Z,5Z,8S,9Z,11S,12R,13Z,15Z,18S)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
8.556184696666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.551055592969377

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.868526907082163

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3772298889059238

> <JCHEM_POLAR_SURFACE_AREA>
266.65999999999997

> <JCHEM_REFRACTIVITY>
269.6606000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-6-{[(3Z,5Z,8S,9Z,11S,12R,13Z,15Z,18S)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021170 (Tiacumicin B)

     RDKit          3D

146149  0  0  0  0  0  0  0  0999 V2000
  -11.0074   -2.0376    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1414   -1.6771   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2743   -0.7641   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5506   -1.3011   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7360   -3.0452   -0.6161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -14.6187   -0.4928   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8920   -1.0514   -1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4716    0.8582   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8769    1.8864   -1.4588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -13.2097    1.4543   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1385    2.7931   -1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1299    0.6088   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8368    1.2315   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6973    2.4672   -0.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7079    0.4946   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4340    1.0922   -0.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7556    0.6914    1.1173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1397    1.8438    1.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6863   -0.3494    0.9833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8984   -0.2478    2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   -1.4171    2.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8147   -0.1584   -0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5034    0.0331    0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -0.9841   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.8204   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -1.8404    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -1.8273    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -1.7782    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -1.7290   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -0.5481   -1.7348 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6690    0.2270   -2.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.9553   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   -2.1582   -3.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -0.3056   -2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    0.9096   -1.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7124    1.8913   -2.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    1.4108   -2.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.5710   -0.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6466   -0.1672   -0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -1.3802    0.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3712   -1.2851    1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189   -1.3810    1.3383 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3450   -0.3185    2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2312   -2.7216    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942   -1.1389   -0.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6174   -1.1970   -0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4212   -0.1173   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7990    0.9609   -0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086   -0.1811   -0.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4256    1.1974   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4630   -0.5562    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006   -2.1800   -0.9785 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6062   -1.7578   -2.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929   -2.4847   -0.4993 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3797   -2.8257   -1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7311    1.6520    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    2.7545    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    1.7307    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    0.8110    2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522   -0.1516    3.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    0.8104    2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    1.7280    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    1.5005    1.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9621    2.7282    1.9140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8160    3.8928    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    2.3637    1.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    1.0100    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    0.4345   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834    1.0050   -1.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630    0.9016   -1.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6043    0.7130   -1.3515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9650    1.5770   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2696   -1.1455    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9565   -2.3812    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6832   -2.8673    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2166   -1.4560   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4549   -2.6828   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7162   -0.4887   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5026    3.5018   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5831    2.2097   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4886    0.2969    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1821    1.7149    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -1.4013    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -1.2321    3.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446   -2.2691    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9048   -1.6879    3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088   -1.0591   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -0.8410   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113   -1.9689   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -2.7362    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.8892    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -1.7713    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.6477   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.7980   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.0751   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.3894   -3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -1.8875   -4.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -2.4049   -3.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -3.0482   -2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -0.6296   -2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    1.3879   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496    2.8858   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    2.0005   -3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    2.3336   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837    0.9089   -3.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    0.8456   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -0.1736    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -1.6134    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6545    0.5709    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048    0.0199    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -0.6846    3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8892   -3.1683    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8931   -2.5809    2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4377   -3.3944    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463   -0.0975   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2876   -0.8746   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6066    1.8167    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2893    1.1366   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212    1.7284   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0915    0.2705    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   -1.4716    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6400   -0.7383    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1922   -3.1091   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880   -1.1950   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158   -3.4223    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -2.9784   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596    3.7012    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419    2.4458   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959    3.0273    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    2.6027    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -1.1322    3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825    0.2579    4.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -0.3742    4.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    0.0570    2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    2.7510    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    1.9042    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358    0.7750    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    2.9917    2.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    4.4222    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    4.6465    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    3.6896   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    2.8212    2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8146   -0.3512   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302    2.6232   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9006    1.1689   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870    1.5503   -3.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
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M  END
Download

PDB for NP0021170 (Tiacumicin B)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -11.007  -2.038   1.108  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.141  -1.677  -0.354  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.274  -0.764  -0.631  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.551  -1.301  -0.769  0.00  0.00           C+0
HETATM    5 Cl   UNK     0     -13.736  -3.045  -0.616  0.00  0.00          Cl+0
HETATM    6  C   UNK     0     -14.619  -0.493  -1.016  0.00  0.00           C+0
HETATM    7  O   UNK     0     -15.892  -1.051  -1.152  0.00  0.00           O+0
HETATM    8  C   UNK     0     -14.472   0.858  -1.135  0.00  0.00           C+0
HETATM    9 Cl   UNK     0     -15.877   1.886  -1.459  0.00  0.00          Cl+0
HETATM   10  C   UNK     0     -13.210   1.454  -1.005  0.00  0.00           C+0
HETATM   11  O   UNK     0     -13.139   2.793  -1.135  0.00  0.00           O+0
HETATM   12  C   UNK     0     -12.130   0.609  -0.751  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.837   1.232  -0.577  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.697   2.467  -0.652  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.708   0.495  -0.320  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.434   1.092  -0.145  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.756   0.691   1.117  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.140   1.844   1.649  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.686  -0.349   0.983  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.898  -0.248   2.152  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.875  -1.417   2.881  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.815  -0.158  -0.211  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.503   0.033   0.188  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.727  -0.984  -0.417  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.281  -0.820  -0.017  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.739  -1.840   0.623  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.369  -1.827   1.066  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.686  -1.778   0.289  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.637  -1.729  -1.184  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.414  -0.548  -1.735  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.669   0.227  -2.622  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.623  -0.955  -2.475  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.532  -2.158  -3.347  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.733  -0.306  -2.393  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.934   0.910  -1.563  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.712   1.891  -2.422  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.026   1.411  -2.912  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.452   0.571  -0.255  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.647  -0.167  -0.314  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.626  -1.380   0.307  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.371  -1.285   1.539  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.719  -1.381   1.338  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.345  -0.319   2.272  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.231  -2.722   1.871  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.194  -1.139  -0.057  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.617  -1.197  -0.078  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.421  -0.117  -0.404  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.799   0.961  -0.692  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.909  -0.181  -0.426  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.426   1.197  -0.825  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.463  -0.556   0.932  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.601  -2.180  -0.979  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.606  -1.758  -2.307  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.193  -2.485  -0.499  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.380  -2.826  -1.551  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.731   1.652   0.734  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.671   2.755   0.336  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.238   1.731   1.957  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.335   0.811   2.580  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.852  -0.152   3.641  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.025   0.810   2.361  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.306   1.728   1.478  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.196   1.500   1.469  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.962   2.728   1.914  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.816   3.893   1.005  0.00  0.00           C+0
HETATM   66  O   UNK     0      -2.302   2.364   1.975  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.564   1.010   0.254  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.617   0.435  -0.351  0.00  0.00           C+0
HETATM   69  O   UNK     0      -2.183   1.005  -1.385  0.00  0.00           O+0
HETATM   70  O   UNK     0      -6.263   0.902  -1.018  0.00  0.00           O+0
HETATM   71  C   UNK     0      -7.604   0.713  -1.351  0.00  0.00           C+0
HETATM   72  C   UNK     0      -7.965   1.577  -2.518  0.00  0.00           C+0
HETATM   73  H   UNK     0     -11.270  -1.145   1.738  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.957  -2.381   1.296  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.683  -2.867   1.391  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.217  -1.456  -0.876  0.00  0.00           H+0
HETATM   77  H   UNK     0     -11.455  -2.683  -0.848  0.00  0.00           H+0
HETATM   78  H   UNK     0     -16.716  -0.489  -1.338  0.00  0.00           H+0
HETATM   79  H   UNK     0     -12.503   3.502  -1.115  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.583   2.210  -0.239  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.489   0.297   1.879  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.182   1.715   1.819  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.084  -1.401   1.001  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.238  -1.232   3.775  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.445  -2.269   2.310  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.905  -1.688   3.155  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.909  -1.059  -0.875  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.862  -0.841  -1.513  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.111  -1.969  -0.169  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.382  -2.736   0.839  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.155  -1.889   2.150  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.666  -1.771   0.745  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.194  -2.648  -1.537  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.358  -1.798  -1.610  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.646   0.075  -0.860  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.081  -0.389  -3.126  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.000  -1.888  -4.340  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.478  -2.405  -3.602  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.026  -3.048  -2.922  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.629  -0.630  -2.969  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.901   1.388  -1.529  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.750   2.886  -2.005  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.051   2.001  -3.351  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.657   2.334  -3.101  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.984   0.909  -3.902  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.557   0.846  -2.151  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.739  -0.174   0.247  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.617  -1.613   0.665  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.654   0.571   2.272  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.305   0.020   1.881  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.359  -0.685   3.320  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.889  -3.168   1.079  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.893  -2.581   2.760  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.438  -3.394   2.197  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.946  -0.098  -0.339  0.00  0.00           H+0
HETATM  116  H   UNK     0      12.288  -0.875  -1.226  0.00  0.00           H+0
HETATM  117  H   UNK     0      12.607   1.817   0.072  0.00  0.00           H+0
HETATM  118  H   UNK     0      13.289   1.137  -1.512  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.621   1.728  -1.410  0.00  0.00           H+0
HETATM  120  H   UNK     0      13.091   0.271   1.298  0.00  0.00           H+0
HETATM  121  H   UNK     0      13.091  -1.472   0.809  0.00  0.00           H+0
HETATM  122  H   UNK     0      11.640  -0.738   1.663  0.00  0.00           H+0
HETATM  123  H   UNK     0       8.192  -3.109  -0.857  0.00  0.00           H+0
HETATM  124  H   UNK     0       8.388  -1.195  -2.449  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.216  -3.422   0.157  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.852  -2.978  -2.406  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.160   3.701   0.116  0.00  0.00           H+0
HETATM  128  H   UNK     0       6.442   2.446  -0.377  0.00  0.00           H+0
HETATM  129  H   UNK     0       6.296   3.027   1.268  0.00  0.00           H+0
HETATM  130  H   UNK     0       4.644   2.603   2.572  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.105  -1.132   3.209  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.683   0.258   4.215  0.00  0.00           H+0
HETATM  133  H   UNK     0       2.973  -0.374   4.324  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.432   0.057   2.879  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.407   2.751   1.995  0.00  0.00           H+0
HETATM  136  H   UNK     0       1.750   1.904   0.501  0.00  0.00           H+0
HETATM  137  H   UNK     0      -0.336   0.775   2.330  0.00  0.00           H+0
HETATM  138  H   UNK     0      -0.602   2.992   2.919  0.00  0.00           H+0
HETATM  139  H   UNK     0       0.161   4.422   1.206  0.00  0.00           H+0
HETATM  140  H   UNK     0      -1.595   4.646   1.287  0.00  0.00           H+0
HETATM  141  H   UNK     0      -0.966   3.690  -0.059  0.00  0.00           H+0
HETATM  142  H   UNK     0      -2.791   2.821   2.676  0.00  0.00           H+0
HETATM  143  H   UNK     0      -7.815  -0.351  -1.596  0.00  0.00           H+0
HETATM  144  H   UNK     0      -8.230   2.623  -2.241  0.00  0.00           H+0
HETATM  145  H   UNK     0      -8.901   1.169  -2.999  0.00  0.00           H+0
HETATM  146  H   UNK     0      -7.187   1.550  -3.321  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3   76   77                                             
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   78                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   79                                                       
CONECT   12   10   13    3                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   71   80                                             
CONECT   17   16   18   19   81                                             
CONECT   18   17   82                                                       
CONECT   19   17   20   22   83                                             
CONECT   20   19   21                                                       
CONECT   21   20   84   85   86                                             
CONECT   22   19   23   70   87                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   88   89                                             
CONECT   25   24   26   68                                                  
CONECT   26   25   27   90                                                  
CONECT   27   26   28   91                                                  
CONECT   28   27   29   92                                                  
CONECT   29   28   30   93   94                                             
CONECT   30   29   31   32   95                                             
CONECT   31   30   96                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32   97   98   99                                             
CONECT   34   32   35  100                                                  
CONECT   35   34   36   38  101                                             
CONECT   36   35   37  102  103                                             
CONECT   37   36  104  105  106                                             
CONECT   38   35   39   56  107                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   54  108                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42  109  110  111                                             
CONECT   44   42  112  113  114                                             
CONECT   45   42   46   52  115                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51  116                                             
CONECT   50   49  117  118  119                                             
CONECT   51   49  120  121  122                                             
CONECT   52   45   53   54  123                                             
CONECT   53   52  124                                                       
CONECT   54   52   55   40  125                                             
CONECT   55   54  126                                                       
CONECT   56   38   57   58                                                  
CONECT   57   56  127  128  129                                             
CONECT   58   56   59  130                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59  131  132  133                                             
CONECT   61   59   62  134                                                  
CONECT   62   61   63  135  136                                             
CONECT   63   62   64   67  137                                             
CONECT   64   63   65   66  138                                             
CONECT   65   64  139  140  141                                             
CONECT   66   64  142                                                       
CONECT   67   63   68                                                       
CONECT   68   67   69   25                                                  
CONECT   69   68                                                            
CONECT   70   22   71                                                       
CONECT   71   70   72   16  143                                             
CONECT   72   71  144  145  146                                             
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    2                                                            
CONECT   77    2                                                            
CONECT   78    7                                                            
CONECT   79   11                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   21                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   24                                                            
CONECT   89   24                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   37                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   40                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   55                                                            
CONECT  127   57                                                            
CONECT  128   57                                                            
CONECT  129   57                                                            
CONECT  130   58                                                            
CONECT  131   60                                                            
CONECT  132   60                                                            
CONECT  133   60                                                            
CONECT  134   61                                                            
CONECT  135   62                                                            
CONECT  136   62                                                            
CONECT  137   63                                                            
CONECT  138   64                                                            
CONECT  139   65                                                            
CONECT  140   65                                                            
CONECT  141   65                                                            
CONECT  142   66                                                            
CONECT  143   71                                                            
CONECT  144   72                                                            
CONECT  145   72                                                            
CONECT  146   72                                                            
MASTER        0    0    0    0    0    0    0    0  146    0  298    0
END
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3D PDB for NP0021170 (Tiacumicin B)

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SMILES for NP0021170 (Tiacumicin B)
[H]OC1=C(Cl)C(O[H])=C(C(=O)O[C@]2([H])[C@]([H])(O[C@@]([H])(OC([H])([H])C3=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]4([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]4([H])O[H])\C(=C(\[H])/C(=C([H])\C([H])([H])[C@]([H])(OC\3=O)[C@]([H])(O[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])O[H])C([H])([H])[H])C(=C1Cl)C([H])([H])C([H])([H])[H]
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INCHI for NP0021170 (Tiacumicin B)
InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15-,25-19-,26-22-,27-21-,31-17-/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
DificidMeSH
PAR 101MeSH
PAR-101MeSH
LipiarmycinMeSH
Lipiarmycin a3MeSH
Lipiarmycin a4MeSH
Lipiarmycin bMeSH
Lipiarmycin b3MeSH
Lipiarmycin b4MeSH
Tiacumicin bMeSH
Tiacumicin CMeSH
Chemical FormulaC52H74Cl2O18
Average Mass1058.0500 Da
Monoisotopic Mass1056.42522 Da
IUPAC Name(2R,3S,4S,5S,6R)-6-{[(3Z,5Z,8S,9Z,11S,12R,13Z,15Z,18S)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
Traditional Name(2R,3S,4S,5S,6R)-6-{[(3Z,5Z,8S,9Z,11S,12R,13Z,15Z,18S)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
CAS Registry NumberNot Available
SMILES
CC[C@H]1\C=C(C)/[C@@H](O)C\C=C/C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(CC)C(Cl)=C(O)C(Cl)=C3O)[C@H](O)[C@@H]2OC)\C(=O)O[C@@H](C\C=C(\C)/C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O
InChI Identifier
InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15-,25-19-,26-22-,27-21-,31-17-/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
InChI KeyZVGNESXIJDCBKN-VUCVDCOISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Actinoplanes deccanensis nov. sp.Bacteria
Dactylosporangium aurantiacumNPAtlas
Dactylosporangium aurantiacum subsp. hamdenensis AB718C-41-
Micromonospora echinospora subsp. armeniaca subsp. nov. KMR-593Bacteria
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.59ALOGPS
logP8.56ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)5.87ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area266.66 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity269.66 m³·mol⁻¹ChemAxon
Polarizability111.82 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA003282  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID64863285  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFidaxomicin  
METLIN IDNot Available
PubChem Compound91885501  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Heleno CT, Tagintsev A, Lasley K, Summerfield D: Fidaxomicin as a Salvage Therapy for Fulminant Clostridioides difficile Infection. Cureus. 2021 Jul 22;13(7):e16559. doi: 10.7759/cureus.16559. eCollection 2021 Jul. [PubMed:34327111  ] 
  2. Hagihara M, Ariyoshi T, Kuroki Y, Eguchi S, Higashi S, Mori T, Nonogaki T, Iwasaki K, Yamashita M, Asai N, Koizumi Y, Oka K, Takahashi M, Yamagishi Y, Mikamo H: Clostridium butyricum enhances colonization resistance against Clostridioides difficile by metabolic and immune modulation. Sci Rep. 2021 Jul 22;11(1):15007. doi: 10.1038/s41598-021-94572-z. [PubMed:34294848  ] 
  3. Jiang Y, Sarpong EM, Sears P, Obi EN: Budget Impact Analysis of Fidaxomicin Versus Vancomycin for the Treatment of Clostridioides difficile Infection in the United States. Infect Dis Ther. 2021 Jul 22. pii: 10.1007/s40121-021-00480-0. doi: 10.1007/s40121-021-00480-0. [PubMed:34292496  ] 
  4. Johnson TM, Howard AH, Miller MA, Allen LL, Huang M, Molina KC, Bajrovic V: Effectiveness of Bezlotoxumab for Prevention of Recurrent Clostridioides difficile Infection Among Transplant Recipients. Open Forum Infect Dis. 2021 Jun 4;8(7):ofab294. doi: 10.1093/ofid/ofab294. eCollection 2021 Jul. [PubMed:34262988  ]