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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:18:56 UTC

Update Date

2021-09-26 23:07:56 UTC

HMDB ID

HMDB0254133

Secondary Accession Numbers

None

Metabolite Identification

Common Name

25-O-Deacetylrifabutin

Description

25-O-Deacetylrifabutin belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on 25-O-Deacetylrifabutin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 25-o-deacetylrifabutin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 25-O-Deacetylrifabutin 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

  Mrv1652309112115192D          

 58 63  0  0  0  0            999 V2000
    0.4214    3.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    3.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    3.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    3.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    2.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    1.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    0.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438    0.2268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5414    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1229    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646   -0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698   -0.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946   -1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752   -2.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -0.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -2.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -1.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    0.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    2.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -3.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -3.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2104    1.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    4.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 44 51  1  0  0  0  0
 43 52  1  0  0  0  0
 42 53  1  0  0  0  0
 41 54  1  0  0  0  0
 54 55  1  0  0  0  0
 35 56  1  0  0  0  0
 11 57  1  0  0  0  0
  6 58  1  0  0  0  0
M  END

HMDB0254133
     RDKit          3D
25-O-Deacetylrifabutin
118123  0  0  0  0  0  0  0  0999 V2000
   -5.8748   -5.2075    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4132   -4.9172   -0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -4.0987   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -4.8809   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -4.8026   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -4.6842    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -3.7192    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -2.4313    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -4.1918    2.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -3.0399    2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -2.4639    4.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -3.0600    5.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -1.3276    4.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.7205    5.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -0.7679    3.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    0.4399    3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    0.8794    5.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    1.1500    3.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.5977    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -0.5805    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -1.3110    2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -2.4736    1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -3.3493    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -3.8503   -0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -0.7616   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    0.3212   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    1.0654   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    1.9875   -2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287    1.3587   -2.1745 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771    1.9215   -3.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107    1.2556   -3.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4150    1.2145   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6697    2.0352   -4.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -0.0488   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -0.3443   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    1.0259    0.7868 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    2.2700    3.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    3.6202    3.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    4.2850    2.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    4.3409    2.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    5.8166    2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    3.8917    2.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    2.6644    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    2.2365    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    2.7570    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    3.6764   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.6187   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    1.8094   -2.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    1.4195   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    2.6693   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    0.2913   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    0.8051   -2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -0.3764   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    0.4531   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -1.7600   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -1.9940   -0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674   -2.8486   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -3.1818   -2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894   -5.8585    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2085   -4.3516    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -5.8543    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -3.8049    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842   -5.5608   -2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -4.8488   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -2.0678   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -1.6556    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -2.5665    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -2.3359    5.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -3.6405    5.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -3.8382    4.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -1.1171    6.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    1.7302    5.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -1.5118   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    1.6709   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.3400   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    2.1766   -3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    2.9506   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.9938   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    1.9542   -4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6424    0.2578   -3.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788    2.1030   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    1.1993   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0872    0.3070   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    1.8794   -5.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7167    3.0986   -3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6735    1.6031   -3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -0.4725   -2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -0.5237   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -1.4170   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401    0.2002    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    5.9001    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960    6.4004    2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.2306    2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    4.5771    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    1.9853    3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    1.3201    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    3.3564    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    3.0651   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    4.3869   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    4.3216   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.6672   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58118  1  0
M  END

  Mrv1652309112115192D          

 58 63  0  0  0  0            999 V2000
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    0.9507    2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    3.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    3.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    3.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8806    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5206   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646   -0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698   -0.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946   -1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752   -2.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3681   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -0.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6054   -1.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    0.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2858    2.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3438    4.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
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 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
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 25 27  1  0  0  0  0
 13 28  1  0  0  0  0
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 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
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 43 44  1  0  0  0  0
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 46 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 35 56  1  0  0  0  0
 11 57  1  0  0  0  0
  6 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254133

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=COC2(C)OC3=C(C2=O)C2=C4NC5(CCN(CC(C)C)CC5)N=C4C(=NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C(O)=C2C(O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,46,49-53H,15-18,20H2,1-10H3

> <INCHI_KEY>
RZEXSKXQNAZHMZ-UHFFFAOYSA-N

> <FORMULA>
C44H60N4O10

> <MOLECULAR_WEIGHT>
804.982

> <EXACT_MASS>
804.430944148

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
86.13328512547145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidine]-1(32),2,4,9,19,21,24,26,30-nonaene-6,23-dione

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
1.5204463376785764

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.945773766994044

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.099670562231559

> <JCHEM_PKA_STRONGEST_BASIC>
7.933823877382286

> <JCHEM_POLAR_SURFACE_AREA>
202.96999999999997

> <JCHEM_REFRACTIVITY>
225.48750000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidine]-1(32),2,4,9,19,21,24,26,30-nonaene-6,23-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254133
     RDKit          3D
25-O-Deacetylrifabutin
118123  0  0  0  0  0  0  0  0999 V2000
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   -5.4132   -4.9172   -0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -4.0987   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -4.8809   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -4.8026   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -4.6842    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -3.7192    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -2.4313    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -4.1918    2.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -3.0399    2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -2.4639    4.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -3.0600    5.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -1.3276    4.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.7205    5.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -0.7679    3.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    0.4399    3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    0.8794    5.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    1.1500    3.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.5977    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -0.5805    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -1.3110    2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -2.4736    1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -3.3493    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -3.8503   -0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5659    0.3212   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    1.0654   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    1.9875   -2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287    1.3587   -2.1745 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771    1.9215   -3.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107    1.2556   -3.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4150    1.2145   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6697    2.0352   -4.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -0.0488   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -0.3443   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    1.0259    0.7868 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    2.2700    3.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    3.6202    3.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    4.2850    2.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    4.3409    2.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    5.8166    2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    3.8917    2.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    2.6644    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    2.2365    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    2.7570    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    3.6764   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.6187   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    1.8094   -2.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    1.4195   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    2.6693   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    0.2913   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    0.8051   -2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0334    0.4531   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4842   -5.5608   -2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0196   -3.8382    4.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -1.1171    6.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5221   -1.5118   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    1.6709   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.3400   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    2.1766   -3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    2.9506   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.9938   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    1.9542   -4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6424    0.2578   -3.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788    2.1030   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    1.1993   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0872    0.3070   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    1.8794   -5.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7167    3.0986   -3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6735    1.6031   -3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -0.4725   -2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -0.5237   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -1.4170   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401    0.2002    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    5.9001    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960    6.4004    2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.2306    2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    4.5771    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    1.9853    3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    1.3201    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    3.3564    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    3.0651   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    4.3869   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    4.3216   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.6672   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    2.5092   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689    1.2640    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    2.5051   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    3.5554   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    2.9708   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -0.4884   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6028    0.8133    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9432   -0.1713   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794    1.2898   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -1.7247    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9256   -2.1902   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -2.5250   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -2.2890   -3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096   -3.8566   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -3.7696   -3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.787   6.236   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.775   5.054   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   5.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.554   6.348   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.098   6.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.614   6.101   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.014   5.427   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.817   6.741   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      10.260   4.481   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.977   3.211   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.970   1.887   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.575   0.355   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.959  -0.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.990   1.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.384   2.562   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.921   2.647   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.478   1.211   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      10.284   0.238   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      12.563   2.304   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.052   1.910   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.455   0.423   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.370  -0.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.881  -0.275   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.944   0.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.029   1.122   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.626   2.608   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.518   0.728   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.593  -1.570   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.647  -2.702   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.172  -2.286   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.627  -0.804   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.130  -0.469   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.243  -3.392   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.847  -4.084   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.279  -3.821   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.154  -2.248   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.822  -1.475   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.888  -4.660   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.354  -5.158   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.778  -5.017   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.339  -4.386   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.130  -3.379   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.224  -2.031   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.263  -0.525   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.330   1.028   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.008   2.542   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.726   3.915   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.534   4.800   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.438   3.071   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.864   1.164   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.779  -0.797   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.162  -2.704   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.013  -4.410   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.529  -5.696   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.259  -7.052   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.567  -5.334   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.459   2.280   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.108   7.559   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   58                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   57                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   23                                             
CONECT   18   17   14                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   17                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   13   29   36                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   12   32                                                  
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   38   56                                             
CONECT   36   35   28   37                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   54                                                  
CONECT   42   41   43   53                                                  
CONECT   43   42   44   52                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46    2   48                                                  
CONECT   48   47                                                            
CONECT   49   46                                                            
CONECT   50   45                                                            
CONECT   51   44                                                            
CONECT   52   43                                                            
CONECT   53   42                                                            
CONECT   54   41   55                                                       
CONECT   55   54                                                            
CONECT   56   35                                                            
CONECT   57   11                                                            
CONECT   58    6                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

COMPND    HMDB0254133
HETATM    1  C1  UNL     1      -5.875  -5.207   0.311  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.413  -4.917  -0.945  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.267  -4.099  -0.960  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.148  -4.881  -1.579  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.890  -4.803  -1.233  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.464  -4.684   0.038  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.018  -3.719   0.852  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.758  -2.431   0.902  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.888  -4.192   2.230  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.308  -3.040   2.837  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.475  -2.464   4.065  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.394  -3.060   5.066  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.212  -1.328   4.369  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.058  -0.721   5.619  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.079  -0.768   3.422  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.657   0.440   3.850  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.354   0.879   5.162  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.480   1.150   3.025  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.713   0.598   1.754  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.157  -0.581   1.317  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.301  -1.311   2.154  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.563  -2.474   1.921  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.462  -3.349   0.770  1.00  0.00           C  
HETATM   24  O6  UNL     1       1.105  -3.850  -0.161  1.00  0.00           O  
HETATM   25  N1  UNL     1       2.687  -0.762  -0.044  1.00  0.00           N  
HETATM   26  C19 UNL     1       3.566   0.321  -0.387  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.075   1.065  -1.609  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.124   1.987  -2.179  1.00  0.00           C  
HETATM   29  N2  UNL     1       5.429   1.359  -2.174  1.00  0.00           N  
HETATM   30  C22 UNL     1       6.377   1.921  -3.041  1.00  0.00           C  
HETATM   31  C23 UNL     1       7.711   1.256  -3.084  1.00  0.00           C  
HETATM   32  C24 UNL     1       8.415   1.214  -1.759  1.00  0.00           C  
HETATM   33  C25 UNL     1       8.670   2.035  -4.016  1.00  0.00           C  
HETATM   34  C26 UNL     1       5.347  -0.049  -2.035  1.00  0.00           C  
HETATM   35  C27 UNL     1       4.933  -0.344  -0.616  1.00  0.00           C  
HETATM   36  N3  UNL     1       3.489   1.026   0.787  1.00  0.00           N  
HETATM   37  N4  UNL     1       2.868   2.270   3.505  1.00  0.00           N  
HETATM   38  C28 UNL     1       2.742   3.620   3.015  1.00  0.00           C  
HETATM   39  O7  UNL     1       3.803   4.285   2.748  1.00  0.00           O  
HETATM   40  C29 UNL     1       1.508   4.341   2.780  1.00  0.00           C  
HETATM   41  C30 UNL     1       1.590   5.817   2.349  1.00  0.00           C  
HETATM   42  C31 UNL     1       0.270   3.892   2.904  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.320   2.664   2.399  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.491   2.236   1.197  1.00  0.00           C  
HETATM   45  C34 UNL     1      -1.337   2.757   0.094  1.00  0.00           C  
HETATM   46  C35 UNL     1      -0.505   3.676  -0.816  1.00  0.00           C  
HETATM   47  C36 UNL     1      -1.844   1.619  -0.754  1.00  0.00           C  
HETATM   48  O8  UNL     1      -1.547   1.809  -2.112  1.00  0.00           O  
HETATM   49  C37 UNL     1      -3.361   1.420  -0.653  1.00  0.00           C  
HETATM   50  C38 UNL     1      -4.076   2.669  -1.155  1.00  0.00           C  
HETATM   51  C39 UNL     1      -3.710   0.291  -1.591  1.00  0.00           C  
HETATM   52  O9  UNL     1      -3.662   0.805  -2.924  1.00  0.00           O  
HETATM   53  C40 UNL     1      -5.002  -0.376  -1.411  1.00  0.00           C  
HETATM   54  C41 UNL     1      -6.033   0.453  -0.684  1.00  0.00           C  
HETATM   55  C42 UNL     1      -4.990  -1.760  -0.793  1.00  0.00           C  
HETATM   56  O10 UNL     1      -6.328  -1.994  -0.380  1.00  0.00           O  
HETATM   57  C43 UNL     1      -4.567  -2.849  -1.743  1.00  0.00           C  
HETATM   58  C44 UNL     1      -5.709  -3.182  -2.708  1.00  0.00           C  
HETATM   59  H1  UNL     1      -6.789  -5.859   0.176  1.00  0.00           H  
HETATM   60  H2  UNL     1      -6.209  -4.352   0.922  1.00  0.00           H  
HETATM   61  H3  UNL     1      -5.172  -5.854   0.886  1.00  0.00           H  
HETATM   62  H4  UNL     1      -3.986  -3.805   0.061  1.00  0.00           H  
HETATM   63  H5  UNL     1      -3.484  -5.561  -2.391  1.00  0.00           H  
HETATM   64  H6  UNL     1      -1.217  -4.849  -2.125  1.00  0.00           H  
HETATM   65  H7  UNL     1      -2.075  -2.068  -0.097  1.00  0.00           H  
HETATM   66  H8  UNL     1      -1.145  -1.656   1.373  1.00  0.00           H  
HETATM   67  H9  UNL     1      -2.638  -2.567   1.597  1.00  0.00           H  
HETATM   68  H10 UNL     1      -2.013  -2.336   5.601  1.00  0.00           H  
HETATM   69  H11 UNL     1      -0.773  -3.641   5.779  1.00  0.00           H  
HETATM   70  H12 UNL     1      -2.020  -3.838   4.537  1.00  0.00           H  
HETATM   71  H13 UNL     1      -0.553  -1.117   6.293  1.00  0.00           H  
HETATM   72  H14 UNL     1       1.739   1.730   5.520  1.00  0.00           H  
HETATM   73  H15 UNL     1       2.522  -1.512  -0.733  1.00  0.00           H  
HETATM   74  H16 UNL     1       2.215   1.671  -1.320  1.00  0.00           H  
HETATM   75  H17 UNL     1       2.786   0.340  -2.381  1.00  0.00           H  
HETATM   76  H18 UNL     1       3.862   2.177  -3.239  1.00  0.00           H  
HETATM   77  H19 UNL     1       4.186   2.951  -1.664  1.00  0.00           H  
HETATM   78  H20 UNL     1       6.527   2.994  -2.782  1.00  0.00           H  
HETATM   79  H21 UNL     1       5.995   1.954  -4.106  1.00  0.00           H  
HETATM   80  H22 UNL     1       7.642   0.258  -3.555  1.00  0.00           H  
HETATM   81  H23 UNL     1       9.079   2.103  -1.625  1.00  0.00           H  
HETATM   82  H24 UNL     1       7.742   1.199  -0.897  1.00  0.00           H  
HETATM   83  H25 UNL     1       9.087   0.307  -1.807  1.00  0.00           H  
HETATM   84  H26 UNL     1       8.403   1.879  -5.064  1.00  0.00           H  
HETATM   85  H27 UNL     1       8.717   3.099  -3.701  1.00  0.00           H  
HETATM   86  H28 UNL     1       9.674   1.603  -3.829  1.00  0.00           H  
HETATM   87  H29 UNL     1       4.580  -0.472  -2.736  1.00  0.00           H  
HETATM   88  H30 UNL     1       6.321  -0.524  -2.286  1.00  0.00           H  
HETATM   89  H31 UNL     1       4.922  -1.417  -0.402  1.00  0.00           H  
HETATM   90  H32 UNL     1       5.640   0.200   0.060  1.00  0.00           H  
HETATM   91  H33 UNL     1       1.493   5.900   1.250  1.00  0.00           H  
HETATM   92  H34 UNL     1       0.796   6.400   2.804  1.00  0.00           H  
HETATM   93  H35 UNL     1       2.560   6.231   2.692  1.00  0.00           H  
HETATM   94  H36 UNL     1      -0.410   4.577   3.494  1.00  0.00           H  
HETATM   95  H37 UNL     1      -0.685   1.985   3.228  1.00  0.00           H  
HETATM   96  H38 UNL     1       0.071   1.320   0.918  1.00  0.00           H  
HETATM   97  H39 UNL     1      -2.202   3.356   0.415  1.00  0.00           H  
HETATM   98  H40 UNL     1       0.179   3.065  -1.429  1.00  0.00           H  
HETATM   99  H41 UNL     1       0.098   4.387  -0.182  1.00  0.00           H  
HETATM  100  H42 UNL     1      -1.155   4.322  -1.433  1.00  0.00           H  
HETATM  101  H43 UNL     1      -1.368   0.667  -0.458  1.00  0.00           H  
HETATM  102  H44 UNL     1      -2.114   2.509  -2.522  1.00  0.00           H  
HETATM  103  H45 UNL     1      -3.669   1.264   0.389  1.00  0.00           H  
HETATM  104  H46 UNL     1      -4.544   2.505  -2.164  1.00  0.00           H  
HETATM  105  H47 UNL     1      -3.397   3.555  -1.200  1.00  0.00           H  
HETATM  106  H48 UNL     1      -4.896   2.971  -0.477  1.00  0.00           H  
HETATM  107  H49 UNL     1      -2.894  -0.488  -1.606  1.00  0.00           H  
HETATM  108  H50 UNL     1      -4.547   0.718  -3.365  1.00  0.00           H  
HETATM  109  H51 UNL     1      -5.443  -0.545  -2.444  1.00  0.00           H  
HETATM  110  H52 UNL     1      -5.603   0.813   0.252  1.00  0.00           H  
HETATM  111  H53 UNL     1      -6.943  -0.171  -0.479  1.00  0.00           H  
HETATM  112  H54 UNL     1      -6.379   1.290  -1.287  1.00  0.00           H  
HETATM  113  H55 UNL     1      -4.424  -1.725   0.148  1.00  0.00           H  
HETATM  114  H56 UNL     1      -6.926  -2.190  -1.119  1.00  0.00           H  
HETATM  115  H57 UNL     1      -3.665  -2.525  -2.319  1.00  0.00           H  
HETATM  116  H58 UNL     1      -6.203  -2.289  -3.088  1.00  0.00           H  
HETATM  117  H59 UNL     1      -6.410  -3.857  -2.177  1.00  0.00           H  
HETATM  118  H60 UNL     1      -5.252  -3.770  -3.532  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3
CONECT    3    4   57   62
CONECT    4    5    5   63
CONECT    5    6   64
CONECT    6    7
CONECT    7    8    9   23
CONECT    8   65   66   67
CONECT    9   10
CONECT   10   11   22   22
CONECT   11   12   13   13
CONECT   12   68   69   70
CONECT   13   14   15
CONECT   14   71
CONECT   15   16   16   21
CONECT   16   17   18
CONECT   17   72
CONECT   18   19   37   37
CONECT   19   20   36   36
CONECT   20   21   21   25
CONECT   21   22
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   73
CONECT   26   27   35   36
CONECT   27   28   74   75
CONECT   28   29   76   77
CONECT   29   30   34
CONECT   30   31   78   79
CONECT   31   32   33   80
CONECT   32   81   82   83
CONECT   33   84   85   86
CONECT   34   35   87   88
CONECT   35   89   90
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   42   42
CONECT   41   91   92   93
CONECT   42   43   94
CONECT   43   44   44   95
CONECT   44   45   96
CONECT   45   46   47   97
CONECT   46   98   99  100
CONECT   47   48   49  101
CONECT   48  102
CONECT   49   50   51  103
CONECT   50  104  105  106
CONECT   51   52   53  107
CONECT   52  108
CONECT   53   54   55  109
CONECT   54  110  111  112
CONECT   55   56   57  113
CONECT   56  114
CONECT   57   58  115
CONECT   58  116  117  118
END

HMDB0254133
     RDKit          3D
25-O-Deacetylrifabutin
118123  0  0  0  0  0  0  0  0999 V2000
   -5.8748   -5.2075    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4132   -4.9172   -0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -4.0987   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -4.8809   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -4.8026   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -4.6842    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -3.7192    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -2.4313    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -4.1918    2.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -3.0399    2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -2.4639    4.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -3.0600    5.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -1.3276    4.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.7205    5.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -0.7679    3.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    0.4399    3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    0.8794    5.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    1.1500    3.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.5977    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -0.5805    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -1.3110    2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -2.4736    1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -3.3493    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -3.8503   -0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -0.7616   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    0.3212   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    1.0654   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    1.9875   -2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287    1.3587   -2.1745 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771    1.9215   -3.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107    1.2556   -3.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4150    1.2145   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6697    2.0352   -4.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -0.0488   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -0.3443   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    1.0259    0.7868 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    2.2700    3.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    3.6202    3.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    4.2850    2.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    4.3409    2.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    5.8166    2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    3.8917    2.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    2.6644    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    2.2365    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    2.7570    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    3.6764   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.6187   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    1.8094   -2.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    1.4195   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    2.6693   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    0.2913   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    0.8051   -2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -0.3764   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    0.4531   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -1.7600   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -1.9940   -0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674   -2.8486   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -3.1818   -2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894   -5.8585    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2085   -4.3516    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -5.8543    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -3.8049    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842   -5.5608   -2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -4.8488   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -2.0678   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -1.6556    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -2.5665    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -2.3359    5.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -3.6405    5.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -3.8382    4.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -1.1171    6.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    1.7302    5.5199 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

C₄₄H₆₀N₄O₁₀

Average Molecular Weight

804.982

Monoisotopic Molecular Weight

804.430944148

IUPAC Name

2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidine]-1(32),2,4,9,19,21,24,26,30-nonaene-6,23-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C=COC2(C)OC3=C(C2=O)C2=C4NC5(CCN(CC(C)C)CC5)N=C4C(=NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C(O)=C2C(O)=C3C

InChI Identifier

InChI=1S/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,46,49-53H,15-18,20H2,1-10H3

InChI Key

RZEXSKXQNAZHMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Naphthofuran
Macrolactam
1-naphthol
Naphthalene
Coumaran
Benzofuran
Benzimidazole
Aryl alkyl ketone
Aryl ketone
Ketal
Secondary aliphatic/aromatic amine
Benzenoid
Piperidine
N-acylimine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.14	ALOGPS
logP	1.52	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.1	ChemAxon
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	202.97 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	225.49 m³·mol⁻¹	ChemAxon
Polarizability	86.13 Å³	ChemAxon
Number of Rings	6	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]+	274.343	30932474
DeepCCS	[M-H]-	272.227	30932474
DeepCCS	[M-2H]-	305.814	30932474
DeepCCS	[M+Na]+	280.164	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
25-O-Deacetylrifabutin	COC1C=COC2(C)OC3=C(C2=O)C2=C4NC5(CCN(CC(C)C)CC5)N=C4C(=NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C(O)=C2C(O)=C3C	6296.8	Standard polar	33892256
25-O-Deacetylrifabutin	COC1C=COC2(C)OC3=C(C2=O)C2=C4NC5(CCN(CC(C)C)CC5)N=C4C(=NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C(O)=C2C(O)=C3C	4186.4	Standard non polar	33892256
25-O-Deacetylrifabutin	COC1C=COC2(C)OC3=C(C2=O)C2=C4NC5(CCN(CC(C)C)CC5)N=C4C(=NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C(O)=C2C(O)=C3C	5843.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Deacetylrifabutin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Deacetylrifabutin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Deacetylrifabutin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Deacetylrifabutin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Deacetylrifabutin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Deacetylrifabutin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Deacetylrifabutin 10V, Positive-QTOF	splash10-014r-0000000920-af1f53b86068aee90b17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Deacetylrifabutin 20V, Positive-QTOF	splash10-0a4i-0000000910-0b648dd2d766a09c630a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Deacetylrifabutin 40V, Positive-QTOF	splash10-0pc0-2000002920-19954bb909735a0c5c58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Deacetylrifabutin 10V, Negative-QTOF	splash10-0udi-0000000090-93170b45c33e08cb6bff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Deacetylrifabutin 20V, Negative-QTOF	splash10-0udi-0000000390-fe64cf2653594b8484fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Deacetylrifabutin 40V, Negative-QTOF	splash10-0v7r-0000001920-9cadbac3d37ff24e42b4	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137195226

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 25-O-Deacetylrifabutin (HMDB0254133)

MOL for HMDB0254133 (25-O-Deacetylrifabutin)

3D MOL for HMDB0254133 (25-O-Deacetylrifabutin)

3D SDF for HMDB0254133 (25-O-Deacetylrifabutin)

3D-SDF for HMDB0254133 (25-O-Deacetylrifabutin)

PDB for HMDB0254133 (25-O-Deacetylrifabutin)

3D PDB for HMDB0254133 (25-O-Deacetylrifabutin)

SMILES for HMDB0254133 (25-O-Deacetylrifabutin)

INCHI for HMDB0254133 (25-O-Deacetylrifabutin)

Structure for HMDB0254133 (25-O-Deacetylrifabutin)

3D Structure for HMDB0254133 (25-O-Deacetylrifabutin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra