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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:55:22 UTC

Update Date

2021-09-26 22:54:35 UTC

HMDB ID

HMDB0245874

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Formyl Rifamycin

Description

3-Formyl Rifamycin 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 small amount of articles have been published on 3-Formyl Rifamycin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-formyl rifamycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Formyl Rifamycin 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

  Mrv1652309112100552D          

 52 55  0  0  0  0            999 V2000
   11.4199    1.0934    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
    6.9547   -0.7885    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
    3.4800    2.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    3.7064    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
    6.9859    3.8964    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
   11.8274    2.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9722    3.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8437    4.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    5.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7922    5.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707    6.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7717    6.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1482    7.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053    6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    6.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    7.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102    5.5285    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
    7.1731    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420    1.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345    2.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -0.8936    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
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 28 42  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 45  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  2  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 46 50  1  0  0  0  0
 11 51  1  0  0  0  0
  6 52  1  0  0  0  0
M  END

HMDB0245877
     RDKit          3D
3-Formylrifamyicin SV
 99102  0  0  0  0  0  0  0  0999 V2000
    2.7019    4.2201   -2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    3.4272   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    2.7891   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    3.1890    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    4.3743    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    4.7226   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    4.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    6.3669   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    4.5397    1.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    3.1265    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    2.2215    2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    2.6049    3.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    0.9086    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -0.0532    2.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.5367    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.8786    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -1.4445    1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -1.4220   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -0.5191   -2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -0.7197   -3.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730    0.2778   -4.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    0.9019   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    1.5388   -3.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041    1.4349   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    2.7612   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    4.0118   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    4.5298   -1.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -2.8965   -1.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -3.8079   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -4.3836   -1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -4.1574    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535   -3.9201    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -4.6506    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -5.4890    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -5.2590    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -4.4918    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -3.9551    2.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -3.5156    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -4.1679   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -2.7479    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -3.6562    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -1.5029   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7348   -0.7487    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    0.8957   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    1.6145   -0.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    2.5084    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    3.1783   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    2.7058    1.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7374    0.8246   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    4.6577   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5942   -2.9058    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
 14 65  1  0
 17 66  1  0
 20 67  1  0
 23 68  1  0
 28 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
 45 90  1  0
 45 91  1  0
 46 92  1  0
 49 93  1  0
 49 94  1  0
 49 95  1  0
 51 96  1  0
 52 97  1  0
 52 98  1  0
 52 99  1  0
M  END

  Mrv1652309112100552D          

 52 55  0  0  0  0            999 V2000
   11.4199    1.0934    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
    6.9547   -0.7885    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
    3.4800    2.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    3.7064    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
    6.9859    3.8964    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
   11.8274    2.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9722    3.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8437    4.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    5.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7922    5.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707    6.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7717    6.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1482    7.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053    6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    6.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    7.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102    5.5285    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
    7.1731    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420    1.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345    2.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -0.8936    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
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 28 42  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 45  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  2  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 46 50  1  0  0  0  0
 11 51  1  0  0  0  0
  6 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245874

> <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(OC(C)=O)C1C)C(C=O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)

> <INCHI_KEY>
BBNQHOMJRFAQBN-UHFFFAOYSA-N

> <FORMULA>
C38H47NO13

> <MOLECULAR_WEIGHT>
725.788

> <EXACT_MASS>
725.304740577

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.6702438012422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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-octaen-13-yl acetate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.186846106333332

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.886572450319241

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.904702032779566

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1432178525884344

> <JCHEM_POLAR_SURFACE_AREA>
218.37999999999997

> <JCHEM_REFRACTIVITY>
194.38220000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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-octaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245877
     RDKit          3D
3-Formylrifamyicin SV
 99102  0  0  0  0  0  0  0  0999 V2000
    2.7019    4.2201   -2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    3.4272   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    2.7891   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    3.1890    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    4.3743    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    4.7226   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    4.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    6.3669   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    4.5397    1.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    3.1265    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    2.2215    2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    2.6049    3.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    0.9086    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -0.0532    2.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.5367    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.8786    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -1.4445    1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -1.4220   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -0.5191   -2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -0.7197   -3.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730    0.2778   -4.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    0.9019   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    1.5388   -3.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041    1.4349   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    2.7612   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    4.0118   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    4.5298   -1.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -2.8965   -1.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -3.8079   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -4.3836   -1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -4.1574    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535   -3.9201    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -4.6506    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -5.4890    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -5.2590    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -4.4918    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -3.9551    2.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -3.5156    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -4.1679   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -2.7479    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -3.6562    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -1.5029   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -2.0163   -1.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.5574    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348   -0.7487    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    0.8957   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    1.6145   -0.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    2.5084    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    3.1783   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    2.7058    1.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    1.2727   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    0.8246   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    4.6577   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    3.6907   -3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    5.0744   -2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    3.0503   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.4611    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    4.9357    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    6.7062    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    6.5514   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    7.0828   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    3.7202    3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    2.2044    4.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    2.2810    3.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    0.2289    3.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -2.1427    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -1.6128   -4.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    2.3564   -3.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -3.4727   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440   -4.6383    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -2.9058    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069   -4.0438   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -4.3484    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -6.5296    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -5.6781   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -5.2612    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -4.3730    3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -4.3378    2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -2.8445    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -2.7489   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088   -3.5910   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -2.5233    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -4.5252   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -4.1190    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -3.1163   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -1.0260   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -1.9835   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532   -0.8403   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -0.1873    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -0.2840    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -1.7930    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.2681    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    2.8024    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    4.2777    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    3.0545   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.8990   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.6565   -3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    0.0381   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    0.4525   -2.6972 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  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 46 51  1  0
 51 52  1  0
 51  3  1  0
 26  7  1  0
 25 10  1  0
 24 15  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
 14 65  1  0
 17 66  1  0
 20 67  1  0
 23 68  1  0
 28 69  1  0
 32 70  1  0
 32 71  1  0
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 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
 45 90  1  0
 45 91  1  0
 46 92  1  0
 49 93  1  0
 49 94  1  0
 49 95  1  0
 51 96  1  0
 52 97  1  0
 52 98  1  0
 52 99  1  0
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      21.317   2.041   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      12.982  -1.472   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       6.496   3.867   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.348   6.919   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      13.040   7.273   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      22.078   3.837   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      22.348   5.769   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.108   7.709   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.368   9.527   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.145  11.115   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.732  12.598   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.241  12.982   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.810  13.698   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.490  12.336   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.605  13.028   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.462  14.060   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.099  10.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.856   4.144   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.985   2.615   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.390   1.985   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.638   2.886   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.131   5.007   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.052   1.504   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.867  -1.668   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   52                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   47                                                  
CONECT   11   10   12   51                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   46                                                  
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   45                                             
CONECT   22   21   14   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29   42                                                  
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   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   28                                                            
CONECT   43   27   44                                                       
CONECT   44   43                                                            
CONECT   45   21                                                            
CONECT   46   13   47   50                                                  
CONECT   47   46   10   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   46                                                            
CONECT   51   11                                                            
CONECT   52    6                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

COMPND    HMDB0245876
HETATM    1  C1  UNL     1      -3.347  -4.014  -2.158  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.279  -3.290  -1.644  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.943  -3.590  -0.359  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.576  -4.202  -0.276  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.566  -3.518  -0.248  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.898  -2.538  -1.149  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.448  -2.645  -2.417  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.775  -3.505  -3.397  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.870  -2.919  -2.267  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.390  -1.717  -1.709  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.467  -1.632  -0.863  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.258  -2.805  -0.429  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.726  -0.333  -0.480  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.813  -0.184   0.398  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.987   0.777  -0.905  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.414   2.056  -0.357  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.507   1.780   0.456  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.754   3.240  -0.685  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.661   3.123  -1.599  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.032   4.160  -2.467  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.356   4.007  -3.454  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.294   1.846  -2.073  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.134   1.982  -2.919  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.907   0.685  -1.762  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.630  -0.653  -2.155  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.636  -1.251  -2.983  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.906  -0.966  -4.002  1.00  0.00           O  
HETATM   28  N1  UNL     1       3.964   4.479   0.115  1.00  0.00           N  
HETATM   29  C20 UNL     1       3.073   4.823   1.205  1.00  0.00           C  
HETATM   30  O9  UNL     1       2.652   6.069   1.127  1.00  0.00           O  
HETATM   31  C21 UNL     1       2.551   4.115   2.332  1.00  0.00           C  
HETATM   32  C22 UNL     1       1.984   4.928   3.534  1.00  0.00           C  
HETATM   33  C23 UNL     1       2.460   2.825   2.574  1.00  0.00           C  
HETATM   34  C24 UNL     1       2.140   1.681   1.788  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.152   1.316   1.057  1.00  0.00           C  
HETATM   36  C26 UNL     1      -0.056   1.985   0.568  1.00  0.00           C  
HETATM   37  C27 UNL     1      -0.243   3.409   0.885  1.00  0.00           C  
HETATM   38  C28 UNL     1      -1.312   1.231   1.008  1.00  0.00           C  
HETATM   39  O10 UNL     1      -1.861   1.918   2.112  1.00  0.00           O  
HETATM   40  C29 UNL     1      -2.343   1.305  -0.099  1.00  0.00           C  
HETATM   41  C30 UNL     1      -1.764   1.078  -1.461  1.00  0.00           C  
HETATM   42  C31 UNL     1      -3.563   0.523   0.185  1.00  0.00           C  
HETATM   43  O11 UNL     1      -4.683   1.320  -0.198  1.00  0.00           O  
HETATM   44  C32 UNL     1      -3.762  -0.799  -0.472  1.00  0.00           C  
HETATM   45  C33 UNL     1      -5.210  -0.992  -0.912  1.00  0.00           C  
HETATM   46  C34 UNL     1      -3.458  -1.877   0.521  1.00  0.00           C  
HETATM   47  O12 UNL     1      -3.771  -1.393   1.838  1.00  0.00           O  
HETATM   48  C35 UNL     1      -4.510  -2.179   2.733  1.00  0.00           C  
HETATM   49  C36 UNL     1      -4.816  -1.582   4.086  1.00  0.00           C  
HETATM   50  O13 UNL     1      -4.889  -3.294   2.441  1.00  0.00           O  
HETATM   51  C37 UNL     1      -1.999  -2.318   0.457  1.00  0.00           C  
HETATM   52  C38 UNL     1      -1.529  -2.529   1.864  1.00  0.00           C  
HETATM   53  H1  UNL     1      -4.289  -3.900  -1.630  1.00  0.00           H  
HETATM   54  H2  UNL     1      -3.027  -5.094  -2.081  1.00  0.00           H  
HETATM   55  H3  UNL     1      -3.500  -3.823  -3.233  1.00  0.00           H  
HETATM   56  H4  UNL     1      -2.652  -4.334   0.048  1.00  0.00           H  
HETATM   57  H5  UNL     1      -0.551  -5.295  -0.232  1.00  0.00           H  
HETATM   58  H6  UNL     1       1.222  -3.844   0.606  1.00  0.00           H  
HETATM   59  H7  UNL     1       0.267  -2.959  -4.224  1.00  0.00           H  
HETATM   60  H8  UNL     1      -0.036  -4.095  -2.877  1.00  0.00           H  
HETATM   61  H9  UNL     1       1.490  -4.288  -3.765  1.00  0.00           H  
HETATM   62  H10 UNL     1       6.327  -2.550  -0.404  1.00  0.00           H  
HETATM   63  H11 UNL     1       4.843  -3.297   0.450  1.00  0.00           H  
HETATM   64  H12 UNL     1       5.147  -3.552  -1.271  1.00  0.00           H  
HETATM   65  H13 UNL     1       6.353  -0.945   0.739  1.00  0.00           H  
HETATM   66  H14 UNL     1       6.192   1.959   1.017  1.00  0.00           H  
HETATM   67  H15 UNL     1       2.126   5.265  -2.284  1.00  0.00           H  
HETATM   68  H16 UNL     1       0.583   2.649  -3.213  1.00  0.00           H  
HETATM   69  H17 UNL     1       4.726   5.243  -0.020  1.00  0.00           H  
HETATM   70  H18 UNL     1       2.125   5.985   3.335  1.00  0.00           H  
HETATM   71  H19 UNL     1       0.934   4.736   3.695  1.00  0.00           H  
HETATM   72  H20 UNL     1       2.663   4.681   4.378  1.00  0.00           H  
HETATM   73  H21 UNL     1       2.703   2.591   3.662  1.00  0.00           H  
HETATM   74  H22 UNL     1       2.977   0.892   1.822  1.00  0.00           H  
HETATM   75  H23 UNL     1       1.189   0.241   0.678  1.00  0.00           H  
HETATM   76  H24 UNL     1      -0.039   1.883  -0.535  1.00  0.00           H  
HETATM   77  H25 UNL     1       0.444   4.030   0.239  1.00  0.00           H  
HETATM   78  H26 UNL     1      -1.262   3.718   0.527  1.00  0.00           H  
HETATM   79  H27 UNL     1      -0.225   3.676   1.936  1.00  0.00           H  
HETATM   80  H28 UNL     1      -1.079   0.230   1.356  1.00  0.00           H  
HETATM   81  H29 UNL     1      -2.451   2.668   1.800  1.00  0.00           H  
HETATM   82  H30 UNL     1      -2.684   2.401  -0.093  1.00  0.00           H  
HETATM   83  H31 UNL     1      -0.931   0.372  -1.503  1.00  0.00           H  
HETATM   84  H32 UNL     1      -1.443   2.058  -1.917  1.00  0.00           H  
HETATM   85  H33 UNL     1      -2.580   0.737  -2.155  1.00  0.00           H  
HETATM   86  H34 UNL     1      -3.670   0.462   1.305  1.00  0.00           H  
HETATM   87  H35 UNL     1      -5.055   1.813   0.593  1.00  0.00           H  
HETATM   88  H36 UNL     1      -3.117  -0.931  -1.338  1.00  0.00           H  
HETATM   89  H37 UNL     1      -5.890  -0.362  -0.279  1.00  0.00           H  
HETATM   90  H38 UNL     1      -5.350  -0.690  -1.962  1.00  0.00           H  
HETATM   91  H39 UNL     1      -5.527  -2.041  -0.817  1.00  0.00           H  
HETATM   92  H40 UNL     1      -4.067  -2.797   0.420  1.00  0.00           H  
HETATM   93  H41 UNL     1      -3.874  -1.242   4.544  1.00  0.00           H  
HETATM   94  H42 UNL     1      -5.345  -2.335   4.705  1.00  0.00           H  
HETATM   95  H43 UNL     1      -5.522  -0.719   3.960  1.00  0.00           H  
HETATM   96  H44 UNL     1      -1.463  -1.546  -0.093  1.00  0.00           H  
HETATM   97  H45 UNL     1      -0.415  -2.322   1.875  1.00  0.00           H  
HETATM   98  H46 UNL     1      -1.957  -1.762   2.566  1.00  0.00           H  
HETATM   99  H47 UNL     1      -1.799  -3.499   2.281  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3
CONECT    3    4   51   56
CONECT    4    5    5   57
CONECT    5    6   58
CONECT    6    7
CONECT    7    8    9   26
CONECT    8   59   60   61
CONECT    9   10
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   62   63   64
CONECT   13   14   15   15
CONECT   14   65
CONECT   15   16   24
CONECT   16   17   18   18
CONECT   17   66
CONECT   18   19   28
CONECT   19   20   22   22
CONECT   20   21   21   67
CONECT   22   23   24
CONECT   23   68
CONECT   24   25   25
CONECT   25   26
CONECT   26   27   27
CONECT   28   29   69
CONECT   29   30   30   31
CONECT   31   32   33   33
CONECT   32   70   71   72
CONECT   33   34   73
CONECT   34   35   35   74
CONECT   35   36   75
CONECT   36   37   38   76
CONECT   37   77   78   79
CONECT   38   39   40   80
CONECT   39   81
CONECT   40   41   42   82
CONECT   41   83   84   85
CONECT   42   43   44   86
CONECT   43   87
CONECT   44   45   46   88
CONECT   45   89   90   91
CONECT   46   47   51   92
CONECT   47   48
CONECT   48   49   50   50
CONECT   49   93   94   95
CONECT   51   52   96
CONECT   52   97   98   99
END

HMDB0245877
     RDKit          3D
3-Formylrifamyicin SV
 99102  0  0  0  0  0  0  0  0999 V2000
    2.7019    4.2201   -2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    3.4272   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    2.7891   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    3.1890    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    4.3743    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    4.7226   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    4.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    6.3669   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    4.5397    1.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    3.1265    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    2.2215    2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    2.6049    3.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    0.9086    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -0.0532    2.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.5367    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.8786    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -1.4445    1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -1.4220   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -0.5191   -2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -0.7197   -3.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730    0.2778   -4.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    0.9019   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    1.5388   -3.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041    1.4349   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    2.7612   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    4.0118   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    4.5298   -1.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -2.8965   -1.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -3.8079   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -4.3836   -1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -4.1574    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535   -3.9201    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -4.6506    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -5.4890    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -5.2590    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -4.4918    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -3.9551    2.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -3.5156    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -4.1679   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -2.7479    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -3.6562    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -1.5029   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -2.0163   -1.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.5574    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348   -0.7487    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    0.8957   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    1.6145   -0.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    2.5084    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    3.1783   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    2.7058    1.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    1.2727   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    0.8246   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    4.6577   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    3.6907   -3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    5.0744   -2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    3.0503   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.4611    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    4.9357    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    6.7062    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    6.5514   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    7.0828   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    3.7202    3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    2.2044    4.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    2.2810    3.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    0.2289    3.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -2.1427    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -1.6128   -4.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    2.3564   -3.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -3.4727   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440   -4.6383    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -2.9058    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069   -4.0438   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -4.3484    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -6.5296    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -5.6781   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -5.2612    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -4.3730    3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -4.3378    2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -2.8445    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -2.7489   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088   -3.5910   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -2.5233    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -4.5252   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -4.1190    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -3.1163   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -1.0260   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -1.9835   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532   -0.8403   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -0.1873    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -0.2840    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -1.7930    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.2681    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    2.8024    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    4.2777    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    3.0545   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.8990   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.6565   -3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    0.0381   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    0.4525   -2.6972 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  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 46 51  1  0
 51 52  1  0
 51  3  1  0
 26  7  1  0
 25 10  1  0
 24 15  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
 14 65  1  0
 17 66  1  0
 20 67  1  0
 23 68  1  0
 28 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
 45 90  1  0
 45 91  1  0
 46 92  1  0
 49 93  1  0
 49 94  1  0
 49 95  1  0
 51 96  1  0
 52 97  1  0
 52 98  1  0
 52 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Formylrifamycin	HMDB
3-Formylrifamycin SV	HMDB

Chemical Formula

C₃₈H₄₇NO₁₃

Average Molecular Weight

725.788

Monoisotopic Molecular Weight

725.304740577

IUPAC Name

26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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-octaen-13-yl acetate

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(OC(C)=O)C1C)C(C=O)=C2O

InChI Identifier

InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)

InChI Key

BBNQHOMJRFAQBN-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
Benzofuran
Coumaran
Aryl ketone
Aryl alkyl ketone
Hydroquinone
Ketal
Aryl-aldehyde
Benzenoid
Vinylogous amide
Vinylogous acid
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Aldehyde
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
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	3.9	ALOGPS
logP	5.19	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	194.38 m³·mol⁻¹	ChemAxon
Polarizability	73.67 Å³	ChemAxon
Number of Rings	4	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]+	260.094	30932474
DeepCCS	[M-H]-	258.269	30932474
DeepCCS	[M-2H]-	291.673	30932474
DeepCCS	[M+Na]+	265.768	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Formyl Rifamycin,1TMS,isomer #1	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5311.1	Semi standard non polar	33892256
3-Formyl Rifamycin,1TMS,isomer #1	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4449.3	Standard non polar	33892256
3-Formyl Rifamycin,1TMS,isomer #1	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7637.1	Standard polar	33892256
3-Formyl Rifamycin,1TMS,isomer #2	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5328.9	Semi standard non polar	33892256
3-Formyl Rifamycin,1TMS,isomer #2	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4468.4	Standard non polar	33892256
3-Formyl Rifamycin,1TMS,isomer #2	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7743.4	Standard polar	33892256
3-Formyl Rifamycin,1TMS,isomer #3	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5354.4	Semi standard non polar	33892256
3-Formyl Rifamycin,1TMS,isomer #3	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4457.1	Standard non polar	33892256
3-Formyl Rifamycin,1TMS,isomer #3	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7495.4	Standard polar	33892256
3-Formyl Rifamycin,1TMS,isomer #4	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5332.5	Semi standard non polar	33892256
3-Formyl Rifamycin,1TMS,isomer #4	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4456.3	Standard non polar	33892256
3-Formyl Rifamycin,1TMS,isomer #4	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7551.5	Standard polar	33892256
3-Formyl Rifamycin,1TMS,isomer #5	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	5368.5	Semi standard non polar	33892256
3-Formyl Rifamycin,1TMS,isomer #5	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	4450.4	Standard non polar	33892256
3-Formyl Rifamycin,1TMS,isomer #5	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	7622.9	Standard polar	33892256
3-Formyl Rifamycin,1TMS,isomer #6	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	5282.1	Semi standard non polar	33892256
3-Formyl Rifamycin,1TMS,isomer #6	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	4427.3	Standard non polar	33892256
3-Formyl Rifamycin,1TMS,isomer #6	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	7216.2	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #1	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5198.2	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #1	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4454.2	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #1	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7629.6	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #10	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	5237.4	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #10	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	4433.1	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #10	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	7358.6	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #11	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5233.8	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #11	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4433.9	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #11	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7274.1	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #12	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C	5174.5	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #12	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C	4418.3	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #12	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C	6897.8	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #13	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	5230.7	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #13	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	4437.1	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #13	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	7409.8	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #14	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C	5174.5	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #14	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C	4420.1	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #14	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C	6954.4	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #15	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	5205.4	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #15	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	4379.8	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #15	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	7026.8	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #2	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	5229.3	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #2	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	4430.0	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #2	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	7497.7	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #3	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5177.0	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #3	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4440.6	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #3	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7367.3	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #4	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5173.3	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #4	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4443.2	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #4	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7419.0	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #5	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	5180.3	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #5	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	4420.0	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #5	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	7056.8	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #6	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	5257.3	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #6	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	4444.7	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #6	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O	7610.2	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #7	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5191.1	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #7	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4456.1	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #7	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7479.3	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #8	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5188.7	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #8	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4459.6	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #8	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7532.1	Standard polar	33892256
3-Formyl Rifamycin,2TMS,isomer #9	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	5170.4	Semi standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #9	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	4436.7	Standard non polar	33892256
3-Formyl Rifamycin,2TMS,isomer #9	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	7120.9	Standard polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #1	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5528.3	Semi standard non polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #1	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4604.5	Standard non polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #1	COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7735.5	Standard polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #2	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5542.1	Semi standard non polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #2	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4610.7	Standard non polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #2	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7823.9	Standard polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #3	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5545.2	Semi standard non polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #3	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4625.6	Standard non polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #3	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7604.9	Standard polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #4	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	5528.9	Semi standard non polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #4	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	4619.7	Standard non polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #4	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O	7661.3	Standard polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #5	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C2=O	5590.3	Semi standard non polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #5	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C2=O	4595.3	Standard non polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #5	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C2=O	7719.3	Standard polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #6	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C(C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	5481.2	Semi standard non polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #6	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C(C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	4568.8	Standard non polar	33892256
3-Formyl Rifamycin,1TBDMS,isomer #6	COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C(C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	7258.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Formyl Rifamycin 10V, Positive-QTOF	splash10-056r-0000004900-7278fb3b0a99ad06c2cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Formyl Rifamycin 20V, Positive-QTOF	splash10-00lr-0000009100-423b4afa951f70d3f18c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Formyl Rifamycin 40V, Positive-QTOF	splash10-05i4-0000009400-3adb59be890185100cff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Formyl Rifamycin 10V, Negative-QTOF	splash10-0fl0-1000009400-94944cba3340f1163b49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Formyl Rifamycin 20V, Negative-QTOF	splash10-0a4i-9000000000-16136d19660877190b49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Formyl Rifamycin 40V, Negative-QTOF	splash10-052f-3000009200-432f0b7113d94855d1ef	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

2864505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3629916

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 3-Formyl Rifamycin (HMDB0245874)

MOL for HMDB0245874 (3-Formyl Rifamycin)

3D MOL for HMDB0245874 (3-Formyl Rifamycin)

3D SDF for HMDB0245874 (3-Formyl Rifamycin)

3D-SDF for HMDB0245874 (3-Formyl Rifamycin)

PDB for HMDB0245874 (3-Formyl Rifamycin)

3D PDB for HMDB0245874 (3-Formyl Rifamycin)

SMILES for HMDB0245874 (3-Formyl Rifamycin)

INCHI for HMDB0245874 (3-Formyl Rifamycin)

Structure for HMDB0245874 (3-Formyl Rifamycin)

3D Structure for HMDB0245874 (3-Formyl Rifamycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra