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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:28:20 UTC

Update Date

2021-09-26 23:15:53 UTC

HMDB ID

HMDB0258746

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tautomycin

Description

12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl 3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on 12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl 3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tautomycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tautomycin 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


  Mrv1533004241507532D          

 54 56  0  0  0  0            999 V2000
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4707   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0228   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8433   -2.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103   -3.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033   -2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1902   -3.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 37  1  0  0  0  0
 37 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  2  0  0  0  0
 37 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END

HMDB0258746
     RDKit          3D
Tautomycin
120122  0  0  0  0  0  0  0  0999 V2000
    5.5330   -4.8504   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -3.7816   -1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -2.6341   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.6142   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -1.4163   -1.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -2.1728    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -1.1207    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -0.1898    1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -1.2481    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -2.5033    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -0.0005    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    1.0308   -0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -0.2259   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    0.7946   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.3220    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.9917    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    0.5240    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009    0.4241    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211    0.0043    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335    0.8529    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4617    2.2095    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531    2.2852   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9516    3.5052   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5515    1.0369   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384    0.9426   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0421    1.0278   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3529    0.9153   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5254    0.9956   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3776   -0.3139   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2749   -1.6288   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4796   -0.2825   -3.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322   -0.1227   -0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -1.3953    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -1.3264    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -0.8079    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.9009    3.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813   -2.0538   -2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559   -0.9064   -1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013    0.3702   -2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    0.5985   -3.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015    1.4917   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309    2.1387   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548    1.2268    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1274    3.3056    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6909    3.4727    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6233    2.5020    2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.7518    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0215    5.2395    2.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    5.3840    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    4.4988   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    4.7344   -1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -3.0123   -2.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502   -2.1937   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   -3.7239   -2.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186   -5.0738   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -5.7049   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616   -4.5418    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -2.8018   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630   -0.6608   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -0.4432   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -3.0754    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -2.4103    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.2950   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -3.1831    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -2.9998   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -2.2875    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    0.2904    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    0.8275   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -0.3496   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -1.2695   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    0.4362   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    1.6728   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644    2.2286    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    2.7427    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    1.3577    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    2.6165    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496    1.1617    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2532    0.3904    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    0.8660    2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575    2.5994    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326    2.9098    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442    2.4853   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7376    3.3447   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467    4.2527   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4270    4.0993    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599    0.9905   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9914   -0.1012   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0744    1.6012   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0025    0.1518    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1106    1.9910   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4698    1.7939   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4311    1.3582   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6597    0.0266    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2323    1.7513    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3606   -1.7068   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1990   -1.7289   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2583   -2.4596   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -1.7099    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076   -2.1149    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737   -2.3822    2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940   -0.7663    3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -1.5919    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.8692    3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -0.1205    3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54120  1  0
M  END


  Mrv1533004241507532D          

 54 56  0  0  0  0            999 V2000
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    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6423   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8033   -2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 37  1  0  0  0  0
 37 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
 41 42  1  0  0  0  0
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 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
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 47 48  2  0  0  0  0
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 49 50  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  2  0  0  0  0
 37 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258746

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C(O)CC(=O)C(C)C(O)CCC(C)C1OC2(CCC(C)C(CCC(C)C(C)=O)O2)CCC1C)C(OC(=O)CC(O)C1=C(C)C(=O)OC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3

> <INCHI_KEY>
RFCWHQNNCOJYTR-UHFFFAOYSA-N

> <FORMULA>
C41H66O13

> <MOLECULAR_WEIGHT>
766.966

> <EXACT_MASS>
766.450342185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
82.71997631116227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl 3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
6.011322574666669

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105479965284875

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.519947236543143

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8921722244112074

> <JCHEM_POLAR_SURFACE_AREA>
192.18999999999997

> <JCHEM_REFRACTIVITY>
198.75460000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258746
     RDKit          3D
Tautomycin
120122  0  0  0  0  0  0  0  0999 V2000
    5.5330   -4.8504   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -3.7816   -1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -2.6341   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.6142   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -1.4163   -1.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -2.1728    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -1.1207    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -0.1898    1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -1.2481    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -2.5033    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -0.0005    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    1.0308   -0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -0.2259   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    0.7946   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.3220    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.9917    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    0.5240    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009    0.4241    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211    0.0043    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335    0.8529    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4617    2.2095    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531    2.2852   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9516    3.5052   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5515    1.0369   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384    0.9426   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0421    1.0278   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3529    0.9153   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5254    0.9956   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3776   -0.3139   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2749   -1.6288   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4796   -0.2825   -3.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322   -0.1227   -0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -1.3953    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -1.3264    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -0.8079    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.9009    3.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813   -2.0538   -2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559   -0.9064   -1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013    0.3702   -2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    0.5985   -3.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015    1.4917   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309    2.1387   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548    1.2268    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1274    3.3056    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6909    3.4727    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6233    2.5020    2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.7518    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0215    5.2395    2.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    5.3840    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    4.4988   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    4.7344   -1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -3.0123   -2.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502   -2.1937   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   -3.7239   -2.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7644    2.2286    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    2.7427    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7496    1.1617    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2532    0.3904    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    0.8660    2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575    2.5994    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2467    4.2527   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9914   -0.1012   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0744    1.6012   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0025    0.1518    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1106    1.9910   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4698    1.7939   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4311    1.3582   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6597    0.0266    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2323    1.7513    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3606   -1.7068   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1990   -1.7289   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2583   -2.4596   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -1.7099    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076   -2.1149    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737   -2.3822    2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940   -0.7663    3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -1.5919    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.8692    3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -0.1205    3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -1.0032    2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092   -1.6690   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0105    1.1540   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979    2.2740   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    2.5070   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1731    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0886    1.5242    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3027    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1947    2.8707    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179   -3.7666   -3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1735   -1.6104   -3.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199   -1.5295   -4.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016   -2.8351   -4.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297   -3.3963   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727   -3.6056   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4890   -4.8395   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.672  -1.540   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.412  -3.224   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.732  -1.717   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.443  -4.368   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      23.974  -4.207   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.673  -5.702   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      20.166  -5.382   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      19.022  -6.412   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   32   33                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24   19                                                       
CONECT   33   19   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   17   36                                                  
CONECT   36   35                                                            
CONECT   37    3   38   52                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44   51                                                  
CONECT   51   50                                                            
CONECT   52   37   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

COMPND    HMDB0258746
HETATM    1  C1  UNL     1       5.533  -4.850  -0.602  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.293  -3.782  -1.445  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.975  -2.634  -1.106  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.886  -1.614  -0.726  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.064  -1.416  -1.811  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.044  -2.173   0.418  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.002  -1.121   0.715  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.285  -0.190   1.430  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.655  -1.248   0.126  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.947  -2.503   0.525  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.791  -0.001   0.344  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.534   1.031  -0.292  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.510  -0.226  -0.352  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.534   0.795  -0.321  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.182   1.322   0.869  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.312   1.992   1.904  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.316   0.524   1.450  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.301   0.424   0.463  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.521   0.004   0.865  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.233   0.853   1.854  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.462   2.209   1.278  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.253   2.285  -0.220  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.952   3.505  -0.716  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.551   1.037  -0.955  1.00  0.00           C  
HETATM   25  C20 UNL     1      -7.938   0.943  -1.551  1.00  0.00           C  
HETATM   26  C21 UNL     1      -9.042   1.028  -0.554  1.00  0.00           C  
HETATM   27  C22 UNL     1     -10.353   0.915  -1.346  1.00  0.00           C  
HETATM   28  C23 UNL     1     -11.525   0.996  -0.376  1.00  0.00           C  
HETATM   29  C24 UNL     1     -10.378  -0.314  -2.147  1.00  0.00           C  
HETATM   30  C25 UNL     1     -10.275  -1.629  -1.453  1.00  0.00           C  
HETATM   31  O6  UNL     1     -10.480  -0.282  -3.360  1.00  0.00           O  
HETATM   32  O7  UNL     1      -6.332  -0.123  -0.255  1.00  0.00           O  
HETATM   33  C26 UNL     1      -5.397  -1.395   1.456  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.392  -1.326   2.553  1.00  0.00           C  
HETATM   35  C28 UNL     1      -3.043  -0.808   1.995  1.00  0.00           C  
HETATM   36  C29 UNL     1      -2.110  -0.901   3.159  1.00  0.00           C  
HETATM   37  C30 UNL     1       6.781  -2.054  -2.224  1.00  0.00           C  
HETATM   38  O8  UNL     1       7.456  -0.906  -1.797  1.00  0.00           O  
HETATM   39  C31 UNL     1       7.201   0.370  -2.195  1.00  0.00           C  
HETATM   40  O9  UNL     1       6.300   0.598  -3.007  1.00  0.00           O  
HETATM   41  C32 UNL     1       8.002   1.492  -1.661  1.00  0.00           C  
HETATM   42  C33 UNL     1       7.331   2.139  -0.459  1.00  0.00           C  
HETATM   43  O10 UNL     1       7.155   1.227   0.575  1.00  0.00           O  
HETATM   44  C34 UNL     1       8.127   3.306   0.021  1.00  0.00           C  
HETATM   45  C35 UNL     1       8.691   3.473   1.217  1.00  0.00           C  
HETATM   46  C36 UNL     1       8.623   2.502   2.311  1.00  0.00           C  
HETATM   47  C37 UNL     1       9.375   4.752   1.256  1.00  0.00           C  
HETATM   48  O11 UNL     1      10.021   5.240   2.242  1.00  0.00           O  
HETATM   49  O12 UNL     1       9.215   5.384   0.025  1.00  0.00           O  
HETATM   50  C38 UNL     1       8.448   4.499  -0.739  1.00  0.00           C  
HETATM   51  O13 UNL     1       8.099   4.734  -1.927  1.00  0.00           O  
HETATM   52  C39 UNL     1       7.630  -3.012  -2.981  1.00  0.00           C  
HETATM   53  C40 UNL     1       8.350  -2.194  -4.062  1.00  0.00           C  
HETATM   54  C41 UNL     1       8.658  -3.724  -2.173  1.00  0.00           C  
HETATM   55  H1  UNL     1       6.619  -5.074  -0.641  1.00  0.00           H  
HETATM   56  H2  UNL     1       4.881  -5.705  -0.764  1.00  0.00           H  
HETATM   57  H3  UNL     1       5.362  -4.542   0.473  1.00  0.00           H  
HETATM   58  H4  UNL     1       6.586  -2.802  -0.232  1.00  0.00           H  
HETATM   59  H5  UNL     1       5.363  -0.661  -0.437  1.00  0.00           H  
HETATM   60  H6  UNL     1       3.941  -0.443  -2.033  1.00  0.00           H  
HETATM   61  H7  UNL     1       3.519  -3.075   0.045  1.00  0.00           H  
HETATM   62  H8  UNL     1       4.628  -2.410   1.308  1.00  0.00           H  
HETATM   63  H9  UNL     1       1.803  -1.295  -0.987  1.00  0.00           H  
HETATM   64  H10 UNL     1       1.714  -3.183   0.986  1.00  0.00           H  
HETATM   65  H11 UNL     1       0.458  -3.000  -0.337  1.00  0.00           H  
HETATM   66  H12 UNL     1       0.214  -2.287   1.327  1.00  0.00           H  
HETATM   67  H13 UNL     1       0.749   0.290   1.388  1.00  0.00           H  
HETATM   68  H14 UNL     1       1.718   0.828  -1.230  1.00  0.00           H  
HETATM   69  H15 UNL     1      -0.227  -0.350  -1.449  1.00  0.00           H  
HETATM   70  H16 UNL     1      -0.844  -1.270  -0.098  1.00  0.00           H  
HETATM   71  H17 UNL     1      -2.369   0.436  -1.001  1.00  0.00           H  
HETATM   72  H18 UNL     1      -1.128   1.673  -0.923  1.00  0.00           H  
HETATM   73  H19 UNL     1      -2.764   2.229   0.461  1.00  0.00           H  
HETATM   74  H20 UNL     1      -1.964   2.743   2.449  1.00  0.00           H  
HETATM   75  H21 UNL     1      -0.925   1.358   2.691  1.00  0.00           H  
HETATM   76  H22 UNL     1      -0.550   2.616   1.397  1.00  0.00           H  
HETATM   77  H23 UNL     1      -3.750   1.162   2.252  1.00  0.00           H  
HETATM   78  H24 UNL     1      -7.253   0.390   2.009  1.00  0.00           H  
HETATM   79  H25 UNL     1      -5.777   0.866   2.862  1.00  0.00           H  
HETATM   80  H26 UNL     1      -7.458   2.599   1.593  1.00  0.00           H  
HETATM   81  H27 UNL     1      -5.733   2.910   1.784  1.00  0.00           H  
HETATM   82  H28 UNL     1      -5.144   2.485  -0.341  1.00  0.00           H  
HETATM   83  H29 UNL     1      -7.738   3.345  -1.451  1.00  0.00           H  
HETATM   84  H30 UNL     1      -6.247   4.253  -1.189  1.00  0.00           H  
HETATM   85  H31 UNL     1      -7.427   4.099   0.121  1.00  0.00           H  
HETATM   86  H32 UNL     1      -5.860   0.991  -1.853  1.00  0.00           H  
HETATM   87  H33 UNL     1      -7.991  -0.101  -1.986  1.00  0.00           H  
HETATM   88  H34 UNL     1      -8.074   1.601  -2.441  1.00  0.00           H  
HETATM   89  H35 UNL     1      -9.003   0.152   0.095  1.00  0.00           H  
HETATM   90  H36 UNL     1      -9.111   1.991  -0.028  1.00  0.00           H  
HETATM   91  H37 UNL     1     -10.470   1.794  -2.025  1.00  0.00           H  
HETATM   92  H38 UNL     1     -12.431   1.358  -0.878  1.00  0.00           H  
HETATM   93  H39 UNL     1     -11.660   0.027   0.145  1.00  0.00           H  
HETATM   94  H40 UNL     1     -11.232   1.751   0.387  1.00  0.00           H  
HETATM   95  H41 UNL     1      -9.361  -1.707  -0.841  1.00  0.00           H  
HETATM   96  H42 UNL     1     -11.199  -1.729  -0.845  1.00  0.00           H  
HETATM   97  H43 UNL     1     -10.258  -2.460  -2.208  1.00  0.00           H  
HETATM   98  H44 UNL     1      -6.360  -1.710   1.867  1.00  0.00           H  
HETATM   99  H45 UNL     1      -5.008  -2.115   0.688  1.00  0.00           H  
HETATM  100  H46 UNL     1      -4.174  -2.382   2.869  1.00  0.00           H  
HETATM  101  H47 UNL     1      -4.694  -0.766   3.433  1.00  0.00           H  
HETATM  102  H48 UNL     1      -2.825  -1.592   1.211  1.00  0.00           H  
HETATM  103  H49 UNL     1      -2.351  -1.869   3.699  1.00  0.00           H  
HETATM  104  H50 UNL     1      -2.368  -0.121   3.877  1.00  0.00           H  
HETATM  105  H51 UNL     1      -1.045  -1.003   2.907  1.00  0.00           H  
HETATM  106  H52 UNL     1       6.009  -1.669  -2.962  1.00  0.00           H  
HETATM  107  H53 UNL     1       9.010   1.154  -1.304  1.00  0.00           H  
HETATM  108  H54 UNL     1       8.198   2.274  -2.414  1.00  0.00           H  
HETATM  109  H55 UNL     1       6.339   2.507  -0.772  1.00  0.00           H  
HETATM  110  H56 UNL     1       6.210   1.173   0.883  1.00  0.00           H  
HETATM  111  H57 UNL     1       9.089   1.524   2.023  1.00  0.00           H  
HETATM  112  H58 UNL     1       7.578   2.303   2.655  1.00  0.00           H  
HETATM  113  H59 UNL     1       9.195   2.871   3.179  1.00  0.00           H  
HETATM  114  H60 UNL     1       7.018  -3.767  -3.515  1.00  0.00           H  
HETATM  115  H61 UNL     1       9.173  -1.610  -3.594  1.00  0.00           H  
HETATM  116  H62 UNL     1       7.620  -1.529  -4.589  1.00  0.00           H  
HETATM  117  H63 UNL     1       8.802  -2.835  -4.827  1.00  0.00           H  
HETATM  118  H64 UNL     1       8.730  -3.396  -1.123  1.00  0.00           H  
HETATM  119  H65 UNL     1       9.673  -3.606  -2.614  1.00  0.00           H  
HETATM  120  H66 UNL     1       8.489  -4.839  -2.131  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4   37   58
CONECT    4    5    6   59
CONECT    5   60
CONECT    6    7   61   62
CONECT    7    8    8    9
CONECT    9   10   11   63
CONECT   10   64   65   66
CONECT   11   12   13   67
CONECT   12   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   17   73
CONECT   16   74   75   76
CONECT   17   18   35   77
CONECT   18   19
CONECT   19   20   32   33
CONECT   20   21   78   79
CONECT   21   22   80   81
CONECT   22   23   24   82
CONECT   23   83   84   85
CONECT   24   25   32   86
CONECT   25   26   87   88
CONECT   26   27   89   90
CONECT   27   28   29   91
CONECT   28   92   93   94
CONECT   29   30   31   31
CONECT   30   95   96   97
CONECT   33   34   98   99
CONECT   34   35  100  101
CONECT   35   36  102
CONECT   36  103  104  105
CONECT   37   38   52  106
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  107  108
CONECT   42   43   44  109
CONECT   43  110
CONECT   44   45   45   50
CONECT   45   46   47
CONECT   46  111  112  113
CONECT   47   48   48   49
CONECT   49   50
CONECT   50   51   51
CONECT   52   53   54  114
CONECT   53  115  116  117
CONECT   54  118  119  120
END

HMDB0258746
     RDKit          3D
Tautomycin
120122  0  0  0  0  0  0  0  0999 V2000
    5.5330   -4.8504   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -3.7816   -1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -2.6341   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.6142   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -1.4163   -1.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -2.1728    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -1.1207    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -0.1898    1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -1.2481    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -2.5033    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -0.0005    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    1.0308   -0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -0.2259   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    0.7946   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.3220    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.9917    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    0.5240    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009    0.4241    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211    0.0043    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335    0.8529    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4617    2.2095    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531    2.2852   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9516    3.5052   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5515    1.0369   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384    0.9426   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0421    1.0278   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3529    0.9153   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5254    0.9956   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3776   -0.3139   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2749   -1.6288   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4796   -0.2825   -3.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322   -0.1227   -0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -1.3953    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -1.3264    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -0.8079    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.9009    3.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813   -2.0538   -2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559   -0.9064   -1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013    0.3702   -2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    0.5985   -3.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015    1.4917   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309    2.1387   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548    1.2268    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1274    3.3056    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6909    3.4727    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6233    2.5020    2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.7518    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0215    5.2395    2.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    5.3840    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    4.4988   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    4.7344   -1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -3.0123   -2.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502   -2.1937   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   -3.7239   -2.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186   -5.0738   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -5.7049   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616   -4.5418    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -2.8018   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630   -0.6608   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -0.4432   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -3.0754    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -2.4103    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.2950   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -3.1831    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -2.9998   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -2.2875    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    0.2904    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    0.8275   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -0.3496   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -1.2695   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    0.4362   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    1.6728   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644    2.2286    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    2.7427    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    1.3577    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    2.6165    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496    1.1617    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2532    0.3904    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    0.8660    2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575    2.5994    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326    2.9098    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442    2.4853   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7376    3.3447   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467    4.2527   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4270    4.0993    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3682   -0.1205    3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -1.0032    2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092   -1.6690   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0105    1.1540   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979    2.2740   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6727   -3.6056   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4890   -4.8395   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-[3,9-Dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl 3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoic acid	Generator
Tautomycin	MeSH

Chemical Formula

C₄₁H₆₆O₁₃

Average Molecular Weight

766.966

Monoisotopic Molecular Weight

766.450342185

IUPAC Name

12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl 3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate

Traditional Name

12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

CAS Registry Number

Not Available

SMILES

COC(C(O)CC(=O)C(C)C(O)CCC(C)C1OC2(CCC(C)C(CCC(C)C(C)=O)O2)CCC1C)C(OC(=O)CC(O)C1=C(C)C(=O)OC1=O)C(C)C

InChI Identifier

InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3

InChI Key

RFCWHQNNCOJYTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Tricarboxylic acid or derivatives
Fatty alcohol
Beta-hydroxy acid
Ketal
Fatty acid ester
Beta-hydroxy ketone
2-furanone
Oxane
Hydroxy acid
Carboxylic acid anhydride
Dihydrofuran
Carboxylic acid ester
Secondary alcohol
Ketone
Ether
Organoheterocyclic compound
Dialkyl ether
Acetal
Carboxylic acid derivative
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aldehyde
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.88	ALOGPS
logP	6.01	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.19 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	198.75 m³·mol⁻¹	ChemAxon
Polarizability	82.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	275.705	30932474
DeepCCS	[M-H]-	273.647	30932474
DeepCCS	[M-2H]-	306.885	30932474
DeepCCS	[M+Na]+	281.445	30932474
AllCCS	[M+H]+	267.5	32859911
AllCCS	[M+H-H2O]+	266.9	32859911
AllCCS	[M+NH4]+	268.1	32859911
AllCCS	[M+Na]+	268.2	32859911
AllCCS	[M-H]-	265.6	32859911
AllCCS	[M+Na-2H]-	272.6	32859911
AllCCS	[M+HCOO]-	280.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tautomycin	COC(C(O)CC(=O)C(C)C(O)CCC(C)C1OC2(CCC(C)C(CCC(C)C(C)=O)O2)CCC1C)C(OC(=O)CC(O)C1=C(C)C(=O)OC1=O)C(C)C	5155.7	Standard polar	33892256
Tautomycin	COC(C(O)CC(=O)C(C)C(O)CCC(C)C1OC2(CCC(C)C(CCC(C)C(C)=O)O2)CCC1C)C(OC(=O)CC(O)C1=C(C)C(=O)OC1=O)C(C)C	4205.0	Standard non polar	33892256
Tautomycin	COC(C(O)CC(=O)C(C)C(O)CCC(C)C1OC2(CCC(C)C(CCC(C)C(C)=O)O2)CCC1C)C(OC(=O)CC(O)C1=C(C)C(=O)OC1=O)C(C)C	4824.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tautomycin GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-11-05	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

2668895

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3425471

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 Tautomycin (HMDB0258746)

MOL for HMDB0258746 (Tautomycin)

3D MOL for HMDB0258746 (Tautomycin)

3D SDF for HMDB0258746 (Tautomycin)

3D-SDF for HMDB0258746 (Tautomycin)

PDB for HMDB0258746 (Tautomycin)

3D PDB for HMDB0258746 (Tautomycin)

SMILES for HMDB0258746 (Tautomycin)

INCHI for HMDB0258746 (Tautomycin)

Structure for HMDB0258746 (Tautomycin)

3D Structure for HMDB0258746 (Tautomycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra