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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:33:50 UTC

Update Date

2022-11-23 21:48:32 UTC

HMDB ID

HMDB0247559

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bafilomycin A1

Description

16-{4-[2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 16-{4-[2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bafilomycin a1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bafilomycin A1 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171507232D          

 44 45  0  0  0  0            999 V2000
    1.9370   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -1.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744   -1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -2.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637   -3.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -3.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -3.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -4.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -4.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -4.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -5.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -3.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0248846
     RDKit          3D
Bafilomycin A
102103  0  0  0  0  0  0  0  0999 V2000
   -0.9252   -1.6005   -5.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.1876   -4.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -0.7446   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    0.5612   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    1.3709   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    2.3798   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.4201   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.6625   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122    0.7469   -2.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122    1.1816   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    2.4137    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    0.1675    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8165    0.2208    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.0660    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.4583    2.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    1.9685    2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -0.2956    3.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150   -1.6990    3.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -2.7604    2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -3.0011    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -2.7297    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -3.8833   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -2.4865    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -1.7746    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -2.5503    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -1.3100    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -2.4311   -0.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.5933    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.6361    1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -0.3895    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -1.6941   -0.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    0.3370   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    0.7301   -1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    2.0362   -2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.5319   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    1.0754   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    0.9610    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533    2.3914    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780    3.3687    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648    2.6155    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.1855    0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -1.8472   -0.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.7362   -1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -2.5550   -2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.8910   -5.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -0.8296   -5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -2.5069   -4.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    1.1902   -3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087    2.0612    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7517    1.7312   -3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    0.6168   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -0.0810   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1282    1.1156    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1391   -0.6783    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1950   -1.0072    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1017    1.5754    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7906   -0.5886   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6441    3.4994    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
M  END

  Mrv1533004171507232D          

 44 45  0  0  0  0            999 V2000
    1.9370   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -1.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744   -1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -2.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637   -3.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -3.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -3.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -4.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -4.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -4.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -5.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -3.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247559

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=CC=C(C)CC(C)C(O)C(C)C=C(C)C=C(OC)C(=O)OC1C(C)C(O)C(C)C1(O)CC(O)C(C)C(O1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3

> <INCHI_KEY>
XDHNQDDQEHDUTM-UHFFFAOYSA-N

> <FORMULA>
C35H58O9

> <MOLECULAR_WEIGHT>
622.84

> <EXACT_MASS>
622.408083448

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
69.07041636908505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-{4-[2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
5.081522923

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.36775477175016

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.6894535546142

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7344085907907704

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
174.52820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248846
     RDKit          3D
Bafilomycin A
102103  0  0  0  0  0  0  0  0999 V2000
   -0.9252   -1.6005   -5.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.1876   -4.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -0.7446   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    0.5612   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    1.3709   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    2.3798   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.4201   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.6625   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122    0.7469   -2.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122    1.1816   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    2.4137    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    0.1675    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8165    0.2208    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.0660    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.4583    2.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    1.9685    2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -0.2956    3.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150   -1.6990    3.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -2.7604    2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -3.0011    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -2.7297    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -3.8833   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -2.4865    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -1.7746    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -2.5503    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -1.3100    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -2.4311   -0.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.5933    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.6361    1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -0.3895    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -1.6941   -0.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    0.3370   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    0.7301   -1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    2.0362   -2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.5319   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    1.0754   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    0.9610    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533    2.3914    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780    3.3687    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648    2.6155    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.1855    0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -1.8472   -0.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.7362   -1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -2.5550   -2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.8910   -5.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -0.8296   -5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -2.5069   -4.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    1.1902   -3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087    2.0612    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    3.3882   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    2.5079   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509    2.1658   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -0.3911   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517    1.7312   -3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    0.6168   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -0.0810   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457    1.4014   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766    3.0028    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627   -0.8567    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282    1.1156    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1391   -0.6783    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1215    0.2934   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -1.0072    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332    0.6372    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    2.5216    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    2.2672    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    2.0949    3.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    0.3786    3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -1.9925    4.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -3.7560    3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -4.1480    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -4.6073    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -4.4298   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -3.5592   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -3.4297    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -0.8485    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -3.3039    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -1.8043    3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -3.0793    3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -0.6615   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -2.5836   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -1.3287    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.6083    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    1.5754    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    0.7600    2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   -2.1739    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -0.3854   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    1.2139   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.0765   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    1.9900   -3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906   -0.5886   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5829    1.5546   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    1.7361   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813    0.2649   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790    0.7818    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    2.7041    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508    4.3726    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774    3.2092    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    3.4858   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    2.7405    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    1.7571    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441    3.4994    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 41  1  0
 23 42  1  0
 42 43  1  0
 43 44  2  0
 43  3  1  0
 41 30  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 22 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.616  -1.851   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.142  -3.298   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.659  -3.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.132  -2.118   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.122  -0.939   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.639  -1.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.166  -2.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.176  -3.833   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.682  -2.921   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.209  -4.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.219  -5.547   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.726  -4.635   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.715  -3.455   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.252  -6.082   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.769  -6.350   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.262  -7.262   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.746  -6.995   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.469  -6.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.756  -8.174   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.239  -7.907   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.249  -9.087   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.776 -10.534   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.713  -6.460   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.702  -5.280   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.196  -6.192   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.669  -4.745   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.153  -4.478   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.626  -3.031   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.163  -5.657   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.689  -7.105   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.646  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.119  -3.943   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.344  -6.570   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.990  -7.340   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.990  -8.880   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.324  -9.650   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.344  -9.650   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.344 -11.190   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.677  -8.880   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.677  -7.340   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.011  -9.650   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.345  -8.880   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.011 -11.190   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    3   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   41                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40   33                                                       
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0248848
HETATM    1  C1  UNL     1      -3.626   2.374   2.638  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.519   1.541   2.868  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.527   0.211   2.248  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.290  -0.666   2.907  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.661  -2.030   2.762  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.204  -2.944   3.884  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.354  -2.617   1.813  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.005  -2.132   0.572  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.343  -2.897  -0.546  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.467  -0.784   0.447  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.624  -0.712   1.364  1.00  0.00           O  
HETATM   12  C10 UNL     1      -5.779   0.014  -0.752  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.807  -0.541  -1.706  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.855   1.033  -1.286  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.817   0.770  -2.265  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.932  -0.466  -3.159  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.725   1.505  -2.513  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.164   2.713  -2.000  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.421   3.209  -1.079  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.641   2.819   0.087  1.00  0.00           C  
HETATM   21  O3  UNL     1       0.270   3.883   0.449  1.00  0.00           O  
HETATM   22  C19 UNL     1      -0.168   4.422   1.643  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.172   1.566   0.110  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.855   1.335  -1.170  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.801   2.452  -1.502  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.370   0.001  -1.507  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.194  -0.863  -1.567  1.00  0.00           O  
HETATM   28  C24 UNL     1       2.349  -0.691  -0.663  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.608  -2.060  -1.368  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.683  -0.145  -0.392  1.00  0.00           C  
HETATM   31  O5  UNL     1       3.646   1.070   0.251  1.00  0.00           O  
HETATM   32  C27 UNL     1       4.622  -0.186  -1.582  1.00  0.00           C  
HETATM   33  C28 UNL     1       5.980   0.330  -1.201  1.00  0.00           C  
HETATM   34  O6  UNL     1       6.988  -0.472  -1.753  1.00  0.00           O  
HETATM   35  C29 UNL     1       6.202   0.494   0.255  1.00  0.00           C  
HETATM   36  C30 UNL     1       7.715   0.509   0.475  1.00  0.00           C  
HETATM   37  C31 UNL     1       5.468  -0.491   1.071  1.00  0.00           C  
HETATM   38  C32 UNL     1       6.287  -1.677   1.576  1.00  0.00           C  
HETATM   39  C33 UNL     1       5.301  -2.519   2.405  1.00  0.00           C  
HETATM   40  C34 UNL     1       6.810  -2.552   0.465  1.00  0.00           C  
HETATM   41  O7  UNL     1       4.317  -1.022   0.546  1.00  0.00           O  
HETATM   42  O8  UNL     1      -0.392   0.460   0.778  1.00  0.00           O  
HETATM   43  C35 UNL     1      -1.713   0.130   1.061  1.00  0.00           C  
HETATM   44  O9  UNL     1      -2.335  -0.354   0.016  1.00  0.00           O  
HETATM   45  H1  UNL     1      -4.564   1.937   3.000  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.442   3.305   3.204  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.683   2.690   1.569  1.00  0.00           H  
HETATM   48  H4  UNL     1      -3.738  -0.184   3.846  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.234  -2.415   4.854  1.00  0.00           H  
HETATM   50  H6  UNL     1      -2.160  -3.282   3.733  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.811  -3.867   3.950  1.00  0.00           H  
HETATM   52  H8  UNL     1      -4.469  -3.728   1.957  1.00  0.00           H  
HETATM   53  H9  UNL     1      -6.002  -2.778   0.612  1.00  0.00           H  
HETATM   54  H10 UNL     1      -4.638  -2.642  -1.552  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.241  -2.803  -0.490  1.00  0.00           H  
HETATM   56  H12 UNL     1      -4.451  -4.028  -0.358  1.00  0.00           H  
HETATM   57  H13 UNL     1      -4.813  -0.116   1.042  1.00  0.00           H  
HETATM   58  H14 UNL     1      -7.413  -0.894   0.794  1.00  0.00           H  
HETATM   59  H15 UNL     1      -6.521   0.796  -0.216  1.00  0.00           H  
HETATM   60  H16 UNL     1      -6.927   0.088  -2.611  1.00  0.00           H  
HETATM   61  H17 UNL     1      -6.725  -1.612  -1.861  1.00  0.00           H  
HETATM   62  H18 UNL     1      -7.876  -0.463  -1.295  1.00  0.00           H  
HETATM   63  H19 UNL     1      -4.322   1.450  -0.369  1.00  0.00           H  
HETATM   64  H20 UNL     1      -5.397   1.990  -1.624  1.00  0.00           H  
HETATM   65  H21 UNL     1      -4.894  -0.920  -3.157  1.00  0.00           H  
HETATM   66  H22 UNL     1      -3.782  -0.127  -4.232  1.00  0.00           H  
HETATM   67  H23 UNL     1      -3.165  -1.212  -2.878  1.00  0.00           H  
HETATM   68  H24 UNL     1      -2.143   0.990  -3.369  1.00  0.00           H  
HETATM   69  H25 UNL     1      -2.486   3.592  -2.720  1.00  0.00           H  
HETATM   70  H26 UNL     1      -1.320   4.392  -1.159  1.00  0.00           H  
HETATM   71  H27 UNL     1      -1.359   2.861   0.947  1.00  0.00           H  
HETATM   72  H28 UNL     1       0.482   5.252   1.996  1.00  0.00           H  
HETATM   73  H29 UNL     1      -0.086   3.651   2.463  1.00  0.00           H  
HETATM   74  H30 UNL     1      -1.233   4.707   1.605  1.00  0.00           H  
HETATM   75  H31 UNL     1       1.071   1.790   0.837  1.00  0.00           H  
HETATM   76  H32 UNL     1       0.016   1.483  -2.003  1.00  0.00           H  
HETATM   77  H33 UNL     1       2.728   2.137  -2.023  1.00  0.00           H  
HETATM   78  H34 UNL     1       2.130   3.050  -0.612  1.00  0.00           H  
HETATM   79  H35 UNL     1       1.344   3.182  -2.259  1.00  0.00           H  
HETATM   80  H36 UNL     1       1.704   0.006  -2.565  1.00  0.00           H  
HETATM   81  H37 UNL     1      -0.478  -0.422  -2.109  1.00  0.00           H  
HETATM   82  H38 UNL     1       1.923  -1.032   0.328  1.00  0.00           H  
HETATM   83  H39 UNL     1       2.866  -1.851  -2.426  1.00  0.00           H  
HETATM   84  H40 UNL     1       3.420  -2.518  -0.800  1.00  0.00           H  
HETATM   85  H41 UNL     1       1.664  -2.642  -1.305  1.00  0.00           H  
HETATM   86  H42 UNL     1       3.377   0.964   1.195  1.00  0.00           H  
HETATM   87  H43 UNL     1       4.269   0.400  -2.449  1.00  0.00           H  
HETATM   88  H44 UNL     1       4.763  -1.261  -1.826  1.00  0.00           H  
HETATM   89  H45 UNL     1       6.160   1.350  -1.686  1.00  0.00           H  
HETATM   90  H46 UNL     1       6.639  -0.799  -2.636  1.00  0.00           H  
HETATM   91  H47 UNL     1       5.903   1.565   0.527  1.00  0.00           H  
HETATM   92  H48 UNL     1       8.232  -0.019  -0.363  1.00  0.00           H  
HETATM   93  H49 UNL     1       8.023   0.216   1.473  1.00  0.00           H  
HETATM   94  H50 UNL     1       8.087   1.576   0.360  1.00  0.00           H  
HETATM   95  H51 UNL     1       5.114   0.088   1.998  1.00  0.00           H  
HETATM   96  H52 UNL     1       7.115  -1.396   2.232  1.00  0.00           H  
HETATM   97  H53 UNL     1       4.341  -2.486   1.842  1.00  0.00           H  
HETATM   98  H54 UNL     1       5.730  -3.516   2.478  1.00  0.00           H  
HETATM   99  H55 UNL     1       5.178  -1.987   3.364  1.00  0.00           H  
HETATM  100  H56 UNL     1       6.098  -2.635  -0.384  1.00  0.00           H  
HETATM  101  H57 UNL     1       7.813  -2.289   0.101  1.00  0.00           H  
HETATM  102  H58 UNL     1       6.913  -3.603   0.875  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   48
CONECT    5    6    7    7
CONECT    6   49   50   51
CONECT    7    8   52
CONECT    8    9   10   53
CONECT    9   54   55   56
CONECT   10   11   12   57
CONECT   11   58
CONECT   12   13   14   59
CONECT   13   60   61   62
CONECT   14   15   63   64
CONECT   15   16   17   17
CONECT   16   65   66   67
CONECT   17   18   68
CONECT   18   19   19   69
CONECT   19   20   70
CONECT   20   21   23   71
CONECT   21   22
CONECT   22   72   73   74
CONECT   23   24   42   75
CONECT   24   25   26   76
CONECT   25   77   78   79
CONECT   26   27   28   80
CONECT   27   81
CONECT   28   29   30   82
CONECT   29   83   84   85
CONECT   30   31   32   41
CONECT   31   86
CONECT   32   33   87   88
CONECT   33   34   35   89
CONECT   34   90
CONECT   35   36   37   91
CONECT   36   92   93   94
CONECT   37   38   41   95
CONECT   38   39   40   96
CONECT   39   97   98   99
CONECT   40  100  101  102
CONECT   42   43
CONECT   43   44   44
END

HMDB0248846
     RDKit          3D
Bafilomycin A
102103  0  0  0  0  0  0  0  0999 V2000
   -0.9252   -1.6005   -5.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.1876   -4.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -0.7446   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    0.5612   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    1.3709   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    2.3798   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.4201   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.6625   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122    0.7469   -2.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122    1.1816   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    2.4137    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    0.1675    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8165    0.2208    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.0660    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.4583    2.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    1.9685    2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -0.2956    3.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150   -1.6990    3.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -2.7604    2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -3.0011    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0038    0.6361    1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9893   -1.6941   -0.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2227    2.0362   -2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1796   -2.1739    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₉

Average Molecular Weight

622.84

Monoisotopic Molecular Weight

622.408083448

IUPAC Name

16-{4-[2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Traditional Name

16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

CAS Registry Number

Not Available

SMILES

COC1C=CC=C(C)CC(C)C(O)C(C)C=C(C)C=C(OC)C(=O)OC1C(C)C(O)C(C)C1(O)CC(O)C(C)C(O1)C(C)C

InChI Identifier

InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3

InChI Key

XDHNQDDQEHDUTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a macrolide antibiotic (CPD-10325 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.89	ALOGPS
logP	5.08	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	174.53 m³·mol⁻¹	ChemAxon
Polarizability	69.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	246.144	30932474
DeepCCS	[M-H]-	244.006	30932474
DeepCCS	[M-2H]-	277.245	30932474
DeepCCS	[M+Na]+	251.885	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bafilomycin A1(Baf-A1),1TMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	4450.7	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),1TMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	4022.7	Standard non polar	33892256
Bafilomycin A1(Baf-A1),1TMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	5291.5	Standard polar	33892256
Bafilomycin A1(Baf-A1),1TMS,isomer #2	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	4475.2	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),1TMS,isomer #2	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	4032.6	Standard non polar	33892256
Bafilomycin A1(Baf-A1),1TMS,isomer #2	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	5404.0	Standard polar	33892256
Bafilomycin A1(Baf-A1),1TMS,isomer #3	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4417.1	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),1TMS,isomer #3	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4022.1	Standard non polar	33892256
Bafilomycin A1(Baf-A1),1TMS,isomer #3	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	5444.3	Standard polar	33892256
Bafilomycin A1(Baf-A1),1TMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4434.5	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),1TMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	3982.5	Standard non polar	33892256
Bafilomycin A1(Baf-A1),1TMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	5438.5	Standard polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	4395.1	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	4072.5	Standard non polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	5143.9	Standard polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #2	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4336.1	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #2	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4068.8	Standard non polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #2	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	5184.0	Standard polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #3	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4339.4	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #3	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4026.2	Standard non polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #3	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	5175.4	Standard polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O[Si](C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4371.0	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O[Si](C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4070.9	Standard non polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O[Si](C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	5286.1	Standard polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #5	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4375.0	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #5	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4030.2	Standard non polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #5	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	5273.3	Standard polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #6	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4347.5	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #6	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4029.9	Standard non polar	33892256
Bafilomycin A1(Baf-A1),2TMS,isomer #6	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	5310.1	Standard polar	33892256
Bafilomycin A1(Baf-A1),3TMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O[Si](C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4276.5	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),3TMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O[Si](C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4108.5	Standard non polar	33892256
Bafilomycin A1(Baf-A1),3TMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O[Si](C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	5024.0	Standard polar	33892256
Bafilomycin A1(Baf-A1),3TMS,isomer #2	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4265.1	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),3TMS,isomer #2	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4061.1	Standard non polar	33892256
Bafilomycin A1(Baf-A1),3TMS,isomer #2	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	5009.2	Standard polar	33892256
Bafilomycin A1(Baf-A1),3TMS,isomer #3	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4238.2	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),3TMS,isomer #3	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4070.8	Standard non polar	33892256
Bafilomycin A1(Baf-A1),3TMS,isomer #3	COC1=CC(C)=CC(C)C(O[Si](C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	5037.8	Standard polar	33892256
Bafilomycin A1(Baf-A1),3TMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4289.2	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),3TMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	4062.1	Standard non polar	33892256
Bafilomycin A1(Baf-A1),3TMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C)C(C)C2(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(C)C(C(C)C)O2)OC1=O	5119.2	Standard polar	33892256
Bafilomycin A1(Baf-A1),1TBDMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	4666.3	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),1TBDMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	4209.2	Standard non polar	33892256
Bafilomycin A1(Baf-A1),1TBDMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	5399.0	Standard polar	33892256
Bafilomycin A1(Baf-A1),1TBDMS,isomer #2	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	4696.3	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),1TBDMS,isomer #2	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	4226.3	Standard non polar	33892256
Bafilomycin A1(Baf-A1),1TBDMS,isomer #2	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	5503.8	Standard polar	33892256
Bafilomycin A1(Baf-A1),1TBDMS,isomer #3	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C(C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4628.7	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),1TBDMS,isomer #3	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C(C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4210.1	Standard non polar	33892256
Bafilomycin A1(Baf-A1),1TBDMS,isomer #3	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C(C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	5518.1	Standard polar	33892256
Bafilomycin A1(Baf-A1),1TBDMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(C)C)O2)OC1=O	4639.5	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),1TBDMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(C)C)O2)OC1=O	4172.6	Standard non polar	33892256
Bafilomycin A1(Baf-A1),1TBDMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(C)C)O2)OC1=O	5537.1	Standard polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	4830.8	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	4419.9	Standard non polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #1	COC1=CC(C)=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	5308.4	Standard polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #2	COC1=CC(C)=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C(C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4757.3	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #2	COC1=CC(C)=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C(C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4408.3	Standard non polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #2	COC1=CC(C)=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C(C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	5320.7	Standard polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #3	COC1=CC(C)=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(C)C)O2)OC1=O	4764.0	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #3	COC1=CC(C)=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(C)C)O2)OC1=O	4372.4	Standard non polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #3	COC1=CC(C)=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(C)C)O2)OC1=O	5331.8	Standard polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C2(O[Si](C)(C)C(C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4795.3	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C2(O[Si](C)(C)C(C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	4417.2	Standard non polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #4	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C2(O[Si](C)(C)C(C)(C)C)CC(O)C(C)C(C(C)C)O2)OC1=O	5416.5	Standard polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #5	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C2(O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(C)C)O2)OC1=O	4806.0	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #5	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C2(O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(C)C)O2)OC1=O	4382.5	Standard non polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #5	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C2(O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(C)C)O2)OC1=O	5421.6	Standard polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #6	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(C)C)O2)OC1=O	4760.8	Semi standard non polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #6	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(C)C)O2)OC1=O	4375.2	Standard non polar	33892256
Bafilomycin A1(Baf-A1),2TBDMS,isomer #6	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(C)C)O2)OC1=O	5431.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafilomycin A1 10V, Positive-QTOF	splash10-05g0-0003089000-e528ce5de70a5fc15216	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafilomycin A1 20V, Positive-QTOF	splash10-052r-9371176000-1130a98ad2f9ca7064ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafilomycin A1 40V, Positive-QTOF	splash10-0a4s-9004112000-710d37f16b15616ce0f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafilomycin A1 10V, Negative-QTOF	splash10-00di-0000009000-346e4fa1c7512681653a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafilomycin A1 20V, Negative-QTOF	splash10-00di-2091128000-93fa8132f9b93967b53b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafilomycin A1 40V, Negative-QTOF	splash10-00kr-8129103000-cf74724e8c368fa6e7cf	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2287

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Bafilomycin A1 (HMDB0247559)

MOL for HMDB0247559 (Bafilomycin A1)

3D MOL for HMDB0247559 (Bafilomycin A1)

3D SDF for HMDB0247559 (Bafilomycin A1)

3D-SDF for HMDB0247559 (Bafilomycin A1)

PDB for HMDB0247559 (Bafilomycin A1)

3D PDB for HMDB0247559 (Bafilomycin A1)

SMILES for HMDB0247559 (Bafilomycin A1)

INCHI for HMDB0247559 (Bafilomycin A1)

Structure for HMDB0247559 (Bafilomycin A1)

3D Structure for HMDB0247559 (Bafilomycin A1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra