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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:44:21 UTC

Update Date

2021-09-26 22:54:17 UTC

HMDB ID

HMDB0245684

Secondary Accession Numbers

None

Metabolite Identification

Common Name

25-Desacetyl rifapentine

Description

25-Desacetyl rifapentine 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 a significant number of articles have been published on 25-Desacetyl rifapentine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 25-desacetyl rifapentine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 25-Desacetyl rifapentine 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

  Mrv1652309112100442D          

 60 65  0  0  0  0            999 V2000
   11.6010    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5393    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967   -0.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242    0.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    3.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    2.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    3.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    4.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    4.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777    4.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    5.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    6.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8831    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228    6.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146    5.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7316    4.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453    3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1472    3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0322    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9104    2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    3.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8742    4.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781    5.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8342    5.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810    6.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467    7.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130    7.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974    5.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    1.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    1.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2636    1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163    1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1000    0.5327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8527    0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5684    0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1798    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8420   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    2.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -0.9415    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 30 37  1  0  0  0  0
 29 38  1  0  0  0  0
 28 39  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 42  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  2  0  0  0  0
 10 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 53 57  1  0  0  0  0
 43 58  1  0  0  0  0
 11 59  1  0  0  0  0
  6 60  1  0  0  0  0
M  END

HMDB0245684
     RDKit          3D
25-Desacetyl rifapentine
122127  0  0  0  0  0  0  0  0999 V2000
    5.6289   -4.2490   -3.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251   -2.9220   -3.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -2.7274   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -2.1506   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -1.9572   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -2.8894    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -3.9082    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -5.2384   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -4.1115    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -2.9171    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -2.1664    2.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -2.6844    4.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -1.0012    2.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -0.2424    3.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -0.5245    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    0.7231    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    1.1668    2.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    1.2656    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.5563   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.3496   -2.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    0.7408   -2.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    1.3842   -1.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272    1.2589   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1730    1.2311   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5868    0.6287   -1.4024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8810    0.0080   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9836    0.9906   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8223    1.0888   -2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2093    0.1886   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2349   -0.7023   -2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131    1.4764   -2.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    2.2656   -2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -0.7007   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -1.1129   -2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -1.2701    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -2.4339    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -3.4770   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -4.0578   -1.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    2.7382    0.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    3.7251    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    4.8854    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    3.6330   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    4.9549   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    2.6618   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.6426    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    1.6646    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    2.4126    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    3.6763    2.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    1.5753    2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246    2.2985    3.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    1.2435    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    2.3190    1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.0828    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    0.0148    3.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -0.6130    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518   -1.1553    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771   -1.7466    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -2.9497    0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -1.7366   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488   -0.3488   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -4.3506   -4.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -4.7933   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -4.7590   -3.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -3.6693   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.9068   -2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.8830   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -5.8580   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -5.1590   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -5.7885    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -3.7518    4.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   -2.4334    4.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -2.0903    4.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -0.4790    4.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    1.7391    3.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -0.1423   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626    2.1524    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115    0.3378    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5736    2.2258    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4760    0.5550    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8353   -0.6987   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6266    1.9728   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6667    0.6060   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9173    2.1178   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8634    0.7286   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461   -0.4663   -3.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6999    0.8278   -4.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807   -0.9275   -3.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6991   -1.6859   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2854    2.1710   -2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500    0.8063   -3.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6753    2.5413   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3540    3.1820   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -1.5939   -2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    3.2392    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    5.4483   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    4.7309   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    5.6493   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    2.5413   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    0.6083   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    1.0889    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    2.7505    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    3.9054    3.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    3.4989    3.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998    4.5233    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    0.6539    2.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    1.8875    4.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    1.1580    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128    1.8127    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    3.0209    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    2.8504    2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -0.8202    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -0.6307    4.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    0.2305    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151   -0.3708    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123   -1.7031    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134   -1.9419    2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352   -1.7621    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9304   -3.4145    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108   -2.0178   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    0.0808   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    0.2480   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -0.4842   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  1  0
 19 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 18 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
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 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59  3  1  0
 37  7  1  0
 36 10  1  0
 35 15  1  0
 32 22  1  0
 30 26  1  0
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 46100  1  0
 47101  1  0
 48102  1  0
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 52108  1  0
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 53111  1  0
 54112  1  0
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 56116  1  0
 57117  1  0
 58118  1  0
 59119  1  0
 60120  1  0
 60121  1  0
 60122  1  0
M  END

  Mrv1652309112100442D          

 60 65  0  0  0  0            999 V2000
   11.6010    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5393    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967   -0.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242    0.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    3.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    2.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    3.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    4.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    4.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777    4.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    5.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    6.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8831    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228    6.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146    5.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7316    4.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453    3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1472    3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0322    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9104    2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    3.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8742    4.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781    5.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8342    5.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810    6.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467    7.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130    7.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974    5.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    1.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    1.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2636    1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163    1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1000    0.5327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8527    0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5684    0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1798    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8420   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    2.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -0.9415    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 30 37  1  0  0  0  0
 29 38  1  0  0  0  0
 28 39  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 42  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  2  0  0  0  0
 10 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 53 57  1  0  0  0  0
 43 58  1  0  0  0  0
 11 59  1  0  0  0  0
  6 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245684

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=COC2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C(C=NN1CCN(CC1)C1CCCC1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C45H62N4O11/c1-23-12-11-13-24(2)44(57)47-35-30(22-46-49-19-17-48(18-20-49)29-14-9-10-15-29)40(54)32-33(41(35)55)39(53)28(6)42-34(32)43(56)45(7,60-42)59-21-16-31(58-8)25(3)37(51)27(5)38(52)26(4)36(23)50/h11-13,16,21-23,25-27,29,31,36-38,50-55H,9-10,14-15,17-20H2,1-8H3,(H,47,57)

> <INCHI_KEY>
LPUNEQQTZOWCNO-UHFFFAOYSA-N

> <FORMULA>
C45H62N4O11

> <MOLECULAR_WEIGHT>
835.008

> <EXACT_MASS>
834.441508832

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
91.04928536093468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
26-{[(4-cyclopentylpiperazin-1-yl)imino]methyl}-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaene-6,23-dione

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.25767339849285

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.477476729223968

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.993563239170599

> <JCHEM_PKA_STRONGEST_BASIC>
7.880470554734045

> <JCHEM_POLAR_SURFACE_AREA>
214.07999999999998

> <JCHEM_REFRACTIVITY>
232.84450000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
26-{[(4-cyclopentylpiperazin-1-yl)imino]methyl}-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaene-6,23-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245684
     RDKit          3D
25-Desacetyl rifapentine
122127  0  0  0  0  0  0  0  0999 V2000
    5.6289   -4.2490   -3.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251   -2.9220   -3.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -2.7274   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -2.1506   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -1.9572   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -2.8894    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -3.9082    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -5.2384   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -4.1115    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -2.9171    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -2.1664    2.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -2.6844    4.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -1.0012    2.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -0.2424    3.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -0.5245    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    0.7231    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    1.1668    2.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    1.2656    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.5563   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.3496   -2.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    0.7408   -2.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    1.3842   -1.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272    1.2589   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1730    1.2311   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5868    0.6287   -1.4024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8810    0.0080   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9836    0.9906   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8223    1.0888   -2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2093    0.1886   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2349   -0.7023   -2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7944    1.1580    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6891   -0.4842   -2.8333 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      21.655   2.607   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.990   2.821   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.039   1.601   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.807   0.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.376   0.084   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.843  -0.128   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.297   0.036   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.500  -1.397   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      11.805   0.508   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.733   1.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.322   2.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.179   3.951   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.471   4.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.399   6.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.025   7.142   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.729   6.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.799   4.688   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.356   3.996   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.285   6.927   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.314   8.712   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.879   8.992   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.526   7.553   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.025   8.124   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.907  10.250   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.184  11.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.715  11.632   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.283  11.522   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.760  10.980   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.067  10.015   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.032   8.761   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.618   7.321   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.808   5.781   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.593   4.247   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.233   4.302   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      22.422   5.996   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.165   7.790   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.426   9.574   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.224  11.136   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.631  12.327   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.327  13.198   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.704  14.703   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.888  10.308   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.856   4.144   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.985   2.615   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.554   2.717   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      15.003   3.398   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      16.043   2.255   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      17.292   3.157   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.697   2.526   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      18.853   0.994   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      17.605   0.093   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.200   0.723   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.258   0.364   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.594   1.130   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.736   0.096   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.105  -1.309   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.574  -1.144   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      12.634   5.493   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.154   1.288   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      14.378  -1.758   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   60                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12   59                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   43                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   24   42                                             
CONECT   22   21   14   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32    2   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29                                                            
CONECT   39   28                                                            
CONECT   40   27   41                                                       
CONECT   41   40                                                            
CONECT   42   21                                                            
CONECT   43   13   44   58                                                  
CONECT   44   43   10   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   50   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   53                                                       
CONECT   58   43                                                            
CONECT   59   11                                                            
CONECT   60    6                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

COMPND    HMDB0245684
HETATM    1  C1  UNL     1       5.629  -4.249  -3.476  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.425  -2.922  -3.119  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.020  -2.727  -1.812  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.615  -2.151  -1.789  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.926  -1.957  -0.679  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.499  -2.889   0.209  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.591  -3.908   0.189  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.092  -5.238  -0.230  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.947  -4.112   1.490  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.264  -2.917   1.690  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.022  -2.166   2.807  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.447  -2.684   4.146  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.696  -1.001   2.711  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.973  -0.242   3.848  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.136  -0.524   1.436  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.834   0.723   1.505  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.880   1.167   2.823  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.335   1.266   0.316  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.145   0.556  -0.825  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.079   0.350  -2.061  1.00  0.00           C  
HETATM   21  N1  UNL     1      -4.228   0.741  -2.158  1.00  0.00           N  
HETATM   22  N2  UNL     1      -5.233   1.384  -1.573  1.00  0.00           N  
HETATM   23  C16 UNL     1      -5.627   1.259  -0.193  1.00  0.00           C  
HETATM   24  C17 UNL     1      -7.173   1.231  -0.153  1.00  0.00           C  
HETATM   25  N3  UNL     1      -7.587   0.629  -1.402  1.00  0.00           N  
HETATM   26  C18 UNL     1      -8.881   0.008  -1.277  1.00  0.00           C  
HETATM   27  C19 UNL     1      -9.984   0.991  -0.983  1.00  0.00           C  
HETATM   28  C20 UNL     1     -10.822   1.089  -2.227  1.00  0.00           C  
HETATM   29  C21 UNL     1     -10.209   0.189  -3.275  1.00  0.00           C  
HETATM   30  C22 UNL     1      -9.235  -0.702  -2.533  1.00  0.00           C  
HETATM   31  C23 UNL     1      -7.413   1.476  -2.538  1.00  0.00           C  
HETATM   32  C24 UNL     1      -6.118   2.266  -2.368  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.412  -0.701  -0.877  1.00  0.00           C  
HETATM   34  O6  UNL     1      -1.385  -1.113  -2.166  1.00  0.00           O  
HETATM   35  C26 UNL     1      -0.873  -1.270   0.312  1.00  0.00           C  
HETATM   36  C27 UNL     1      -0.190  -2.434   0.437  1.00  0.00           C  
HETATM   37  C28 UNL     1       0.297  -3.477  -0.461  1.00  0.00           C  
HETATM   38  O7  UNL     1      -0.029  -4.058  -1.515  1.00  0.00           O  
HETATM   39  N4  UNL     1      -2.668   2.738   0.244  1.00  0.00           N  
HETATM   40  C29 UNL     1      -1.604   3.725   0.093  1.00  0.00           C  
HETATM   41  O8  UNL     1      -1.923   4.885   0.630  1.00  0.00           O  
HETATM   42  C30 UNL     1      -0.314   3.633  -0.525  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.220   4.955  -1.137  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.540   2.662  -0.700  1.00  0.00           C  
HETATM   45  C33 UNL     1       1.089   1.643   0.166  1.00  0.00           C  
HETATM   46  C34 UNL     1       1.659   1.665   1.327  1.00  0.00           C  
HETATM   47  C35 UNL     1       2.918   2.413   1.694  1.00  0.00           C  
HETATM   48  C36 UNL     1       2.550   3.676   2.453  1.00  0.00           C  
HETATM   49  C37 UNL     1       3.811   1.575   2.536  1.00  0.00           C  
HETATM   50  O9  UNL     1       4.225   2.298   3.652  1.00  0.00           O  
HETATM   51  C38 UNL     1       5.074   1.244   1.760  1.00  0.00           C  
HETATM   52  C39 UNL     1       6.103   2.319   1.892  1.00  0.00           C  
HETATM   53  C40 UNL     1       5.669  -0.083   2.179  1.00  0.00           C  
HETATM   54  O10 UNL     1       6.357   0.015   3.388  1.00  0.00           O  
HETATM   55  C41 UNL     1       6.575  -0.613   1.059  1.00  0.00           C  
HETATM   56  C42 UNL     1       7.852  -1.155   1.694  1.00  0.00           C  
HETATM   57  C43 UNL     1       5.877  -1.747   0.357  1.00  0.00           C  
HETATM   58  O11 UNL     1       6.445  -2.950   0.851  1.00  0.00           O  
HETATM   59  C44 UNL     1       5.975  -1.737  -1.127  1.00  0.00           C  
HETATM   60  C45 UNL     1       5.749  -0.349  -1.730  1.00  0.00           C  
HETATM   61  H1  UNL     1       5.969  -4.351  -4.519  1.00  0.00           H  
HETATM   62  H2  UNL     1       6.250  -4.793  -2.744  1.00  0.00           H  
HETATM   63  H3  UNL     1       4.619  -4.759  -3.466  1.00  0.00           H  
HETATM   64  H4  UNL     1       5.040  -3.669  -1.271  1.00  0.00           H  
HETATM   65  H5  UNL     1       3.221  -1.907  -2.791  1.00  0.00           H  
HETATM   66  H6  UNL     1       2.665  -0.883  -0.447  1.00  0.00           H  
HETATM   67  H7  UNL     1       1.208  -5.858  -0.557  1.00  0.00           H  
HETATM   68  H8  UNL     1       2.741  -5.159  -1.152  1.00  0.00           H  
HETATM   69  H9  UNL     1       2.641  -5.789   0.540  1.00  0.00           H  
HETATM   70  H10 UNL     1       0.714  -3.752   4.065  1.00  0.00           H  
HETATM   71  H11 UNL     1      -0.259  -2.433   4.941  1.00  0.00           H  
HETATM   72  H12 UNL     1       1.387  -2.090   4.339  1.00  0.00           H  
HETATM   73  H13 UNL     1      -0.599  -0.479   4.732  1.00  0.00           H  
HETATM   74  H14 UNL     1      -2.102   1.739   3.488  1.00  0.00           H  
HETATM   75  H15 UNL     1      -2.655  -0.142  -2.938  1.00  0.00           H  
HETATM   76  H16 UNL     1      -5.363   2.152   0.364  1.00  0.00           H  
HETATM   77  H17 UNL     1      -5.211   0.338   0.278  1.00  0.00           H  
HETATM   78  H18 UNL     1      -7.574   2.226   0.032  1.00  0.00           H  
HETATM   79  H19 UNL     1      -7.476   0.555   0.667  1.00  0.00           H  
HETATM   80  H20 UNL     1      -8.835  -0.699  -0.412  1.00  0.00           H  
HETATM   81  H21 UNL     1      -9.627   1.973  -0.643  1.00  0.00           H  
HETATM   82  H22 UNL     1     -10.667   0.606  -0.174  1.00  0.00           H  
HETATM   83  H23 UNL     1     -10.917   2.118  -2.604  1.00  0.00           H  
HETATM   84  H24 UNL     1     -11.863   0.729  -2.057  1.00  0.00           H  
HETATM   85  H25 UNL     1     -10.946  -0.466  -3.773  1.00  0.00           H  
HETATM   86  H26 UNL     1      -9.700   0.828  -4.019  1.00  0.00           H  
HETATM   87  H27 UNL     1      -8.381  -0.927  -3.192  1.00  0.00           H  
HETATM   88  H28 UNL     1      -9.699  -1.686  -2.284  1.00  0.00           H  
HETATM   89  H29 UNL     1      -8.285   2.171  -2.594  1.00  0.00           H  
HETATM   90  H30 UNL     1      -7.350   0.806  -3.436  1.00  0.00           H  
HETATM   91  H31 UNL     1      -5.675   2.541  -3.325  1.00  0.00           H  
HETATM   92  H32 UNL     1      -6.354   3.182  -1.770  1.00  0.00           H  
HETATM   93  H33 UNL     1      -1.229  -1.594  -2.915  1.00  0.00           H  
HETATM   94  H34 UNL     1      -3.606   3.239   0.297  1.00  0.00           H  
HETATM   95  H35 UNL     1       0.911   5.448  -0.459  1.00  0.00           H  
HETATM   96  H36 UNL     1       0.777   4.731  -2.081  1.00  0.00           H  
HETATM   97  H37 UNL     1      -0.612   5.649  -1.326  1.00  0.00           H  
HETATM   98  H38 UNL     1       1.002   2.541  -1.743  1.00  0.00           H  
HETATM   99  H39 UNL     1       1.002   0.608  -0.273  1.00  0.00           H  
HETATM  100  H40 UNL     1       1.235   1.089   2.175  1.00  0.00           H  
HETATM  101  H41 UNL     1       3.477   2.751   0.797  1.00  0.00           H  
HETATM  102  H42 UNL     1       3.353   3.905   3.142  1.00  0.00           H  
HETATM  103  H43 UNL     1       1.621   3.499   3.076  1.00  0.00           H  
HETATM  104  H44 UNL     1       2.300   4.523   1.754  1.00  0.00           H  
HETATM  105  H45 UNL     1       3.329   0.654   2.932  1.00  0.00           H  
HETATM  106  H46 UNL     1       4.924   1.887   4.179  1.00  0.00           H  
HETATM  107  H47 UNL     1       4.794   1.158   0.695  1.00  0.00           H  
HETATM  108  H48 UNL     1       7.113   1.813   1.815  1.00  0.00           H  
HETATM  109  H49 UNL     1       6.069   3.021   1.013  1.00  0.00           H  
HETATM  110  H50 UNL     1       6.084   2.850   2.841  1.00  0.00           H  
HETATM  111  H51 UNL     1       4.831  -0.820   2.350  1.00  0.00           H  
HETATM  112  H52 UNL     1       5.985  -0.631   4.057  1.00  0.00           H  
HETATM  113  H53 UNL     1       6.862   0.230   0.432  1.00  0.00           H  
HETATM  114  H54 UNL     1       8.515  -0.371   2.073  1.00  0.00           H  
HETATM  115  H55 UNL     1       8.412  -1.703   0.874  1.00  0.00           H  
HETATM  116  H56 UNL     1       7.613  -1.942   2.442  1.00  0.00           H  
HETATM  117  H57 UNL     1       4.835  -1.762   0.683  1.00  0.00           H  
HETATM  118  H58 UNL     1       6.930  -3.415   0.123  1.00  0.00           H  
HETATM  119  H59 UNL     1       7.011  -2.018  -1.412  1.00  0.00           H  
HETATM  120  H60 UNL     1       4.786   0.081  -1.438  1.00  0.00           H  
HETATM  121  H61 UNL     1       6.642   0.248  -1.534  1.00  0.00           H  
HETATM  122  H62 UNL     1       5.689  -0.484  -2.833  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3
CONECT    3    4   59   64
CONECT    4    5    5   65
CONECT    5    6   66
CONECT    6    7
CONECT    7    8    9   37
CONECT    8   67   68   69
CONECT    9   10
CONECT   10   11   11   36
CONECT   11   12   13
CONECT   12   70   71   72
CONECT   13   14   15   15
CONECT   14   73
CONECT   15   16   35
CONECT   16   17   18   18
CONECT   17   74
CONECT   18   19   39
CONECT   19   20   33   33
CONECT   20   21   21   75
CONECT   21   22
CONECT   22   23   32
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26   31
CONECT   26   27   30   80
CONECT   27   28   81   82
CONECT   28   29   83   84
CONECT   29   30   85   86
CONECT   30   87   88
CONECT   31   32   89   90
CONECT   32   91   92
CONECT   33   34   35
CONECT   34   93
CONECT   35   36   36
CONECT   36   37
CONECT   37   38   38
CONECT   39   40   94
CONECT   40   41   41   42
CONECT   42   43   44   44
CONECT   43   95   96   97
CONECT   44   45   98
CONECT   45   46   46   99
CONECT   46   47  100
CONECT   47   48   49  101
CONECT   48  102  103  104
CONECT   49   50   51  105
CONECT   50  106
CONECT   51   52   53  107
CONECT   52  108  109  110
CONECT   53   54   55  111
CONECT   54  112
CONECT   55   56   57  113
CONECT   56  114  115  116
CONECT   57   58   59  117
CONECT   58  118
CONECT   59   60  119
CONECT   60  120  121  122
END

HMDB0245684
     RDKit          3D
25-Desacetyl rifapentine
122127  0  0  0  0  0  0  0  0999 V2000
    5.6289   -4.2490   -3.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251   -2.9220   -3.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -2.7274   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -2.1506   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -1.9572   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -2.8894    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -3.9082    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -5.2384   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -4.1115    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -2.9171    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -2.1664    2.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -2.6844    4.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -1.0012    2.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -0.2424    3.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -0.5245    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    0.7231    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    1.1668    2.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    1.2656    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.5563   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.3496   -2.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    0.7408   -2.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    1.3842   -1.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272    1.2589   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1730    1.2311   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5868    0.6287   -1.4024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8810    0.0080   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9836    0.9906   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8223    1.0888   -2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2093    0.1886   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2349   -0.7023   -2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131    1.4764   -2.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    2.2656   -2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -0.7007   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -1.1129   -2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -1.2701    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -2.4339    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -3.4770   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -4.0578   -1.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    2.7382    0.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    3.7251    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    4.8854    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    3.6330   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    4.9549   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    2.6618   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.6426    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    1.6646    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    2.4126    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    3.6763    2.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    1.5753    2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246    2.2985    3.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    1.2435    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    2.3190    1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.0828    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    0.0148    3.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -0.6130    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518   -1.1553    1.6943 C   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

C₄₅H₆₂N₄O₁₁

Average Molecular Weight

835.008

Monoisotopic Molecular Weight

834.441508832

IUPAC Name

26-{[(4-cyclopentylpiperazin-1-yl)imino]methyl}-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaene-6,23-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C=COC2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C(C=NN1CCN(CC1)C1CCCC1)=C2O

InChI Identifier

InChI=1S/C45H62N4O11/c1-23-12-11-13-24(2)44(57)47-35-30(22-46-49-19-17-48(18-20-49)29-14-9-10-15-29)40(54)32-33(41(35)55)39(53)28(6)42-34(32)43(56)45(7,60-42)59-21-16-31(58-8)25(3)37(51)27(5)38(52)26(4)36(23)50/h11-13,16,21-23,25-27,29,31,36-38,50-55H,9-10,14-15,17-20H2,1-8H3,(H,47,57)

InChI Key

LPUNEQQTZOWCNO-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

Macrolactam
Naphthofuran
1-naphthol
Naphthalene
Benzofuran
Coumaran
Hydroquinone
Aryl ketone
Aryl alkyl ketone
Ketal
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Amino acid or derivatives
Carboxamide group
Ketone
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Polyol
Carboxylic acid derivative
Dialkyl ether
Acetal
Ether
Hydrazone
Azacycle
Organoheterocyclic compound
Oxacycle
Organic nitrogen compound
Amine
Alcohol
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	4.38	ALOGPS
logP	3.26	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.99	ChemAxon
pKa (Strongest Basic)	7.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.08 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	232.84 m³·mol⁻¹	ChemAxon
Polarizability	91.05 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]+	281.906	30932474
DeepCCS	[M-H]-	280.083	30932474
DeepCCS	[M-2H]-	314.117	30932474
DeepCCS	[M+Na]+	288.046	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
25-Desacetyl rifapentine	COC1C=COC2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C(C=NN1CCN(CC1)C1CCCC1)=C2O	7131.1	Standard polar	33892256
25-Desacetyl rifapentine	COC1C=COC2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C(C=NN1CCN(CC1)C1CCCC1)=C2O	4118.6	Standard non polar	33892256
25-Desacetyl rifapentine	COC1C=COC2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C(C=NN1CCN(CC1)C1CCCC1)=C2O	6474.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Desacetyl rifapentine 10V, Positive-QTOF	splash10-000i-0000000190-96648542ffd717a9b417	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Desacetyl rifapentine 20V, Positive-QTOF	splash10-000i-0000000950-cc20a3acde9113e28e82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Desacetyl rifapentine 40V, Positive-QTOF	splash10-00m0-1300000590-89b4467bd3dac172143c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Desacetyl rifapentine 10V, Negative-QTOF	splash10-001i-0000000090-4fe8a5e96b0d0baf4774	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Desacetyl rifapentine 20V, Negative-QTOF	splash10-001i-0000001090-04f871c0002f7cae94e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Desacetyl rifapentine 40V, Negative-QTOF	splash10-00l2-1900006220-68adbb6733be1090c6c3	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

136968141

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-Desacetyl rifapentine (HMDB0245684)

MOL for HMDB0245684 (25-Desacetyl rifapentine)

3D MOL for HMDB0245684 (25-Desacetyl rifapentine)

3D SDF for HMDB0245684 (25-Desacetyl rifapentine)

3D-SDF for HMDB0245684 (25-Desacetyl rifapentine)

PDB for HMDB0245684 (25-Desacetyl rifapentine)

3D PDB for HMDB0245684 (25-Desacetyl rifapentine)

SMILES for HMDB0245684 (25-Desacetyl rifapentine)

INCHI for HMDB0245684 (25-Desacetyl rifapentine)

Structure for HMDB0245684 (25-Desacetyl rifapentine)

3D Structure for HMDB0245684 (25-Desacetyl rifapentine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra