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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:03:07 UTC

Update Date

2022-11-23 21:42:15 UTC

HMDB ID

HMDB0250895

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Dedimethylaminotetracycline

Description

4-Dedimethylaminotetracycline, also known as CMT-1, belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. Based on a literature review very few articles have been published on 4-Dedimethylaminotetracycline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-dedimethylaminotetracycline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Dedimethylaminotetracycline 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

  Mrv1652309112110032D          

 29 32  0  0  0  0            999 V2000
    1.6131   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    4.2868    0.8250    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   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
    1.4289    0.0000    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    0.0000    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    1.2375    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.0445    0.0000 O   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
  5  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  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 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
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  0  0  0  0
M  END

HMDB0250895
     RDKit          3D
Dda-tetracycline
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.1863    2.5123    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4987    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    2.2446   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    0.5403    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    0.9404    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    0.0634    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -1.2753    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -1.7022   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -3.0520   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.8017   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -1.3792   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -2.7603   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -0.5585    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -1.1725   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -2.3593    0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -0.3226   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -0.2953   -1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.9160   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -2.2730    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -0.1588    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -0.7439    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -2.1391    0.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299   -0.0599    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    1.2729   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    1.9309   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.9883   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.0696   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    1.5684   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    0.8650    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.0148    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    3.0260    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    3.2707    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    1.6355   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908    1.9806    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596    0.4035    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213   -1.9759   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -3.7244   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -3.0962   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -1.2435   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -2.9046   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492   -2.7568   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934   -2.5046    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    2.8243    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    2.4640   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    1.0339    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    2.6513   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    1.3206   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.0557    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  2  1  0
 10  4  1  0
 29 13  1  0
 27 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 17 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 29 48  1  0
M  END

  Mrv1652309112110032D          

 29 32  0  0  0  0            999 V2000
    1.6131   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    4.2868    0.8250    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   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
    1.4289    0.0000    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    0.0000    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    1.2375    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.0445    0.0000 O   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
  5  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  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 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
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250895

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)C2CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C2=C(O)C2=C1C=CC=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,22,24,26,28-29H,5-6H2,1H3,(H2,21,27)

> <INCHI_KEY>
XCCHQGIGHCRZOS-UHFFFAOYSA-N

> <FORMULA>
C20H19NO8

> <MOLECULAR_WEIGHT>
401.371

> <EXACT_MASS>
401.111066576

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80529887007309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.9806013410000003

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.60868303384205

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.625106607677872

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3939188088231682

> <JCHEM_POLAR_SURFACE_AREA>
178.38000000000002

> <JCHEM_REFRACTIVITY>
100.89969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250895
     RDKit          3D
Dda-tetracycline
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.1863    2.5123    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4987    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    2.2446   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    0.5403    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    0.9404    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    0.0634    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -1.2753    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -1.7022   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -3.0520   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.8017   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -1.3792   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -2.7603   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -0.5585    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -1.1725   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -2.3593    0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -0.3226   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -0.2953   -1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.9160   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -2.2730    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -0.1588    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -0.7439    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -2.1391    0.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299   -0.0599    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    1.2729   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    1.9309   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.9883   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.0696   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    1.5684   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    0.8650    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.0148    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    3.0260    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    3.2707    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    1.6355   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908    1.9806    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596    0.4035    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213   -1.9759   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -3.7244   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -3.0962   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -1.2435   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -2.9046   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492   -2.7568   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934   -2.5046    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    2.8243    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    2.4640   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    1.0339    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    2.6513   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    1.3206   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.0557    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  2  1  0
 10  4  1  0
 29 13  1  0
 27 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 17 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 29 48  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       3.011  -1.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      13.337   1.540   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       4.991  -1.950   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17   29                                             
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   26                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10    5   12   24                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    3   15                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   15                                                            
CONECT   24   11                                                            
CONECT   25   10                                                            
CONECT   26    9   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0250895
HETATM    1  C1  UNL     1      -2.186   2.512   1.316  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.024   1.499   0.184  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.159   2.245  -1.025  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.135   0.540   0.159  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.464   0.940   0.256  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.523   0.063   0.194  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.302  -1.275   0.029  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.991  -1.702  -0.070  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.764  -3.052  -0.237  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.925  -0.802  -0.005  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.585  -1.379  -0.073  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.427  -2.760  -0.249  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.573  -0.558   0.035  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.772  -1.173  -0.044  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.977  -2.359   0.266  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.892  -0.323  -0.512  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.807  -0.295  -1.911  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.162  -0.916  -0.087  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.227  -2.273   0.156  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.224  -0.159   0.059  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.490  -0.744   0.482  1.00  0.00           C  
HETATM   22  N1  UNL     1       5.584  -2.139   0.739  1.00  0.00           N  
HETATM   23  O7  UNL     1       6.530  -0.060   0.634  1.00  0.00           O  
HETATM   24  C16 UNL     1       4.122   1.273  -0.206  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.175   1.931  -0.356  1.00  0.00           O  
HETATM   26  C17 UNL     1       2.821   1.988  -0.306  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.678   1.070  -0.013  1.00  0.00           C  
HETATM   28  C19 UNL     1       0.357   1.568  -0.580  1.00  0.00           C  
HETATM   29  C20 UNL     1      -0.713   0.865   0.269  1.00  0.00           C  
HETATM   30  H1  UNL     1      -2.075   2.015   2.294  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.146   3.026   1.290  1.00  0.00           H  
HETATM   32  H3  UNL     1      -1.390   3.271   1.154  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.028   1.635  -1.798  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.691   1.981   0.387  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.560   0.404   0.274  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.121  -1.976  -0.022  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.506  -3.724  -0.287  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.377  -3.096  -1.206  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.973  -1.243  -2.206  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.332  -2.905  -0.630  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.949  -2.757  -0.034  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.293  -2.505   1.672  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.855   2.824   0.421  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.690   2.464  -1.314  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.550   1.034   1.108  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.270   2.651  -0.461  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.259   1.321  -1.646  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.325   1.056   1.334  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   29
CONECT    3   33
CONECT    4    5    5   10
CONECT    5    6   34
CONECT    6    7    7   35
CONECT    7    8   36
CONECT    8    9   10   10
CONECT    9   37
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   38
CONECT   13   14   29
CONECT   14   15   15   16
CONECT   16   17   18   27
CONECT   17   39
CONECT   18   19   20   20
CONECT   19   40
CONECT   20   21   24
CONECT   21   22   23   23
CONECT   22   41   42
CONECT   24   25   25   26
CONECT   26   27   43   44
CONECT   27   28   45
CONECT   28   29   46   47
CONECT   29   48
END

HMDB0250895
     RDKit          3D
Dda-tetracycline
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.1863    2.5123    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4987    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    2.2446   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    0.5403    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    0.9404    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    0.0634    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -1.2753    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -1.7022   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -3.0520   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.8017   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -1.3792   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -2.7603   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -0.5585    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -1.1725   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -2.3593    0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -0.3226   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -0.2953   -1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.9160   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -2.2730    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -0.1588    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -0.7439    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -2.1391    0.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299   -0.0599    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    1.2729   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    1.9309   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.9883   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.0696   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    1.5684   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    0.8650    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.0148    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    3.0260    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    3.2707    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    1.6355   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908    1.9806    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596    0.4035    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213   -1.9759   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -3.7244   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -3.0962   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -1.2435   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -2.9046   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492   -2.7568   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934   -2.5046    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    2.8243    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    2.4640   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    1.0339    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    2.6513   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    1.3206   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.0557    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  2  1  0
 10  4  1  0
 29 13  1  0
 27 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 17 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-De-dimethylaminotetracycline	MeSH
4-Des-dimethylaminotetracycline	MeSH
CMT-1	MeSH

Chemical Formula

C₂₀H₁₉NO₈

Average Molecular Weight

401.371

Monoisotopic Molecular Weight

401.111066576

IUPAC Name

1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

Traditional Name

1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC1(O)C2CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C2=C(O)C2=C1C=CC=C2O

InChI Identifier

InChI=1S/C20H19NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,22,24,26,28-29H,5-6H2,1H3,(H2,21,27)

InChI Key

XCCHQGIGHCRZOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
1-naphthol
Naphthalene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Benzenoid
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Polyol
Enol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	-0.91	ALOGPS
logP	-0.98	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.63	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	178.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	100.9 m³·mol⁻¹	ChemAxon
Polarizability	38.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	188.998	30932474
DeepCCS	[M-H]-	186.64	30932474
DeepCCS	[M-2H]-	220.227	30932474
DeepCCS	[M+Na]+	195.515	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dda-tetracycline	CC1(O)C2CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C2=C(O)C2=C1C=CC=C2O	5380.6	Standard polar	33892256
Dda-tetracycline	CC1(O)C2CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C2=C(O)C2=C1C=CC=C2O	2976.2	Standard non polar	33892256
Dda-tetracycline	CC1(O)C2CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C2=C(O)C2=C1C=CC=C2O	3591.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dda-tetracycline,2TMS,isomer #9	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3468.7	Semi standard non polar	33892256
Dda-tetracycline,2TMS,isomer #9	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3297.5	Standard non polar	33892256
Dda-tetracycline,2TMS,isomer #9	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4631.4	Standard polar	33892256
Dda-tetracycline,3TMS,isomer #10	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3436.9	Semi standard non polar	33892256
Dda-tetracycline,3TMS,isomer #10	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3359.0	Standard non polar	33892256
Dda-tetracycline,3TMS,isomer #10	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4419.1	Standard polar	33892256
Dda-tetracycline,3TMS,isomer #18	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3432.5	Semi standard non polar	33892256
Dda-tetracycline,3TMS,isomer #18	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3353.3	Standard non polar	33892256
Dda-tetracycline,3TMS,isomer #18	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4386.2	Standard polar	33892256
Dda-tetracycline,3TMS,isomer #24	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3457.2	Semi standard non polar	33892256
Dda-tetracycline,3TMS,isomer #24	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3320.7	Standard non polar	33892256
Dda-tetracycline,3TMS,isomer #24	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	4537.1	Standard polar	33892256
Dda-tetracycline,3TMS,isomer #25	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3409.2	Semi standard non polar	33892256
Dda-tetracycline,3TMS,isomer #25	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3508.1	Standard non polar	33892256
Dda-tetracycline,3TMS,isomer #25	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	4266.8	Standard polar	33892256
Dda-tetracycline,4TMS,isomer #19	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3429.7	Semi standard non polar	33892256
Dda-tetracycline,4TMS,isomer #19	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3381.5	Standard non polar	33892256
Dda-tetracycline,4TMS,isomer #19	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	4338.6	Standard polar	33892256
Dda-tetracycline,4TMS,isomer #20	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3373.1	Semi standard non polar	33892256
Dda-tetracycline,4TMS,isomer #20	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3534.4	Standard non polar	33892256
Dda-tetracycline,4TMS,isomer #20	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	4038.0	Standard polar	33892256
Dda-tetracycline,4TMS,isomer #29	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3428.3	Semi standard non polar	33892256
Dda-tetracycline,4TMS,isomer #29	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3383.5	Standard non polar	33892256
Dda-tetracycline,4TMS,isomer #29	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	4327.3	Standard polar	33892256
Dda-tetracycline,4TMS,isomer #30	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3393.7	Semi standard non polar	33892256
Dda-tetracycline,4TMS,isomer #30	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3532.6	Standard non polar	33892256
Dda-tetracycline,4TMS,isomer #30	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	4045.4	Standard polar	33892256
Dda-tetracycline,4TMS,isomer #36	CC1(O)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3360.7	Semi standard non polar	33892256
Dda-tetracycline,4TMS,isomer #36	CC1(O)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3417.9	Standard non polar	33892256
Dda-tetracycline,4TMS,isomer #36	CC1(O)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	4123.7	Standard polar	33892256
Dda-tetracycline,4TMS,isomer #37	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3371.1	Semi standard non polar	33892256
Dda-tetracycline,4TMS,isomer #37	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3461.1	Standard non polar	33892256
Dda-tetracycline,4TMS,isomer #37	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4218.4	Standard polar	33892256
Dda-tetracycline,4TMS,isomer #5	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3443.2	Semi standard non polar	33892256
Dda-tetracycline,4TMS,isomer #5	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3414.5	Standard non polar	33892256
Dda-tetracycline,4TMS,isomer #5	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4212.6	Standard polar	33892256
Dda-tetracycline,5TMS,isomer #20	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3355.9	Semi standard non polar	33892256
Dda-tetracycline,5TMS,isomer #20	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3393.0	Standard non polar	33892256
Dda-tetracycline,5TMS,isomer #20	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3916.2	Standard polar	33892256
Dda-tetracycline,5TMS,isomer #22	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3350.0	Semi standard non polar	33892256
Dda-tetracycline,5TMS,isomer #22	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3489.6	Standard non polar	33892256
Dda-tetracycline,5TMS,isomer #22	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4017.6	Standard polar	33892256
Dda-tetracycline,5TMS,isomer #29	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3375.7	Semi standard non polar	33892256
Dda-tetracycline,5TMS,isomer #29	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3386.2	Standard non polar	33892256
Dda-tetracycline,5TMS,isomer #29	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3920.9	Standard polar	33892256
Dda-tetracycline,5TMS,isomer #30	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3376.7	Semi standard non polar	33892256
Dda-tetracycline,5TMS,isomer #30	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3499.1	Standard non polar	33892256
Dda-tetracycline,5TMS,isomer #30	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4032.3	Standard polar	33892256
Dda-tetracycline,5TMS,isomer #35	CC1(O)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3346.1	Semi standard non polar	33892256
Dda-tetracycline,5TMS,isomer #35	CC1(O)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3332.2	Standard non polar	33892256
Dda-tetracycline,5TMS,isomer #35	CC1(O)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4222.5	Standard polar	33892256
Dda-tetracycline,5TMS,isomer #8	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3430.2	Semi standard non polar	33892256
Dda-tetracycline,5TMS,isomer #8	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3416.4	Standard non polar	33892256
Dda-tetracycline,5TMS,isomer #8	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	4186.4	Standard polar	33892256
Dda-tetracycline,5TMS,isomer #9	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3406.8	Semi standard non polar	33892256
Dda-tetracycline,5TMS,isomer #9	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3554.2	Standard non polar	33892256
Dda-tetracycline,5TMS,isomer #9	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3820.8	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #1	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3432.7	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #1	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	3412.1	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #1	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=CC3CC21	4032.6	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #10	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3409.6	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #10	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3319.3	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #10	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3933.1	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #11	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3397.1	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #11	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3272.8	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #11	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4048.0	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #12	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3349.8	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #12	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3509.4	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #12	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3808.9	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #13	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3385.2	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #13	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3444.5	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #13	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3675.5	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #14	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3378.8	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #14	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3355.0	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #14	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3913.3	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #15	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3362.1	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #15	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3312.2	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #15	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4028.3	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #16	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3379.8	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #16	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3342.4	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #16	CC1(O[Si](C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3908.4	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #17	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3386.7	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #17	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3523.8	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #17	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3821.8	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #18	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3408.2	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #18	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3435.3	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #18	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3686.8	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #19	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3385.3	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #19	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3306.6	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #19	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4039.7	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #2	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3440.3	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #2	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3552.8	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #2	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)CC3CC21	3623.3	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #20	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3394.2	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #20	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3330.1	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #20	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3925.5	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #21	CC1(O)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3349.4	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #21	CC1(O)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3376.7	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #21	CC1(O)C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3908.2	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #22	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3403.8	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #22	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3349.7	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #22	CC1(O)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3929.4	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #3	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3421.2	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #3	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3500.9	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #3	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3830.7	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #4	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3425.3	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #4	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3411.0	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #4	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3705.3	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #5	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3388.3	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #5	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3462.7	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #5	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3945.6	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #6	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3408.5	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #6	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3335.8	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #6	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3721.8	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #7	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3408.4	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #7	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3284.0	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #7	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	4009.1	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #8	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3404.4	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #8	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3515.8	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #8	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC3CC21	3826.2	Standard polar	33892256
Dda-tetracycline,6TMS,isomer #9	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3410.8	Semi standard non polar	33892256
Dda-tetracycline,6TMS,isomer #9	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3403.3	Standard non polar	33892256
Dda-tetracycline,6TMS,isomer #9	CC1(O[Si](C)(C)C)C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CC3CC21	3702.1	Standard polar	33892256
Dda-tetracycline,2TBDMS,isomer #9	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3911.2	Semi standard non polar	33892256
Dda-tetracycline,2TBDMS,isomer #9	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3722.6	Standard non polar	33892256
Dda-tetracycline,2TBDMS,isomer #9	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4680.6	Standard polar	33892256
Dda-tetracycline,3TBDMS,isomer #10	CC1(O[Si](C)(C)C(C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4075.4	Semi standard non polar	33892256
Dda-tetracycline,3TBDMS,isomer #10	CC1(O[Si](C)(C)C(C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3950.7	Standard non polar	33892256
Dda-tetracycline,3TBDMS,isomer #10	CC1(O[Si](C)(C)C(C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4510.2	Standard polar	33892256
Dda-tetracycline,3TBDMS,isomer #18	CC1(O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4071.2	Semi standard non polar	33892256
Dda-tetracycline,3TBDMS,isomer #18	CC1(O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	3945.0	Standard non polar	33892256
Dda-tetracycline,3TBDMS,isomer #18	CC1(O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4512.7	Standard polar	33892256
Dda-tetracycline,3TBDMS,isomer #24	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4098.5	Semi standard non polar	33892256
Dda-tetracycline,3TBDMS,isomer #24	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	3857.4	Standard non polar	33892256
Dda-tetracycline,3TBDMS,isomer #24	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4623.6	Standard polar	33892256
Dda-tetracycline,3TBDMS,isomer #25	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4063.4	Semi standard non polar	33892256
Dda-tetracycline,3TBDMS,isomer #25	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4097.8	Standard non polar	33892256
Dda-tetracycline,3TBDMS,isomer #25	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4388.0	Standard polar	33892256
Dda-tetracycline,4TBDMS,isomer #19	CC1(O[Si](C)(C)C(C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4251.4	Semi standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #19	CC1(O[Si](C)(C)C(C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4074.4	Standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #19	CC1(O[Si](C)(C)C(C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4538.8	Standard polar	33892256
Dda-tetracycline,4TBDMS,isomer #20	CC1(O[Si](C)(C)C(C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4174.9	Semi standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #20	CC1(O[Si](C)(C)C(C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4274.2	Standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #20	CC1(O[Si](C)(C)C(C)(C)C)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4258.7	Standard polar	33892256
Dda-tetracycline,4TBDMS,isomer #29	CC1(O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4243.5	Semi standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #29	CC1(O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4074.7	Standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #29	CC1(O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4549.9	Standard polar	33892256
Dda-tetracycline,4TBDMS,isomer #30	CC1(O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4175.4	Semi standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #30	CC1(O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4267.1	Standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #30	CC1(O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4272.6	Standard polar	33892256
Dda-tetracycline,4TBDMS,isomer #36	CC1(O)C2=CC=CC(O)=C2C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4177.3	Semi standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #36	CC1(O)C2=CC=CC(O)=C2C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4251.7	Standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #36	CC1(O)C2=CC=CC(O)=C2C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CC3CC21	4331.1	Standard polar	33892256
Dda-tetracycline,4TBDMS,isomer #37	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4153.1	Semi standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #37	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4151.4	Standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #37	CC1(O)C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3CC21	4426.1	Standard polar	33892256
Dda-tetracycline,4TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4272.0	Semi standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4143.1	Standard non polar	33892256
Dda-tetracycline,4TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)CC3CC21	4423.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (Non-derivatized) - 70eV, Positive	splash10-015i-2459000000-411c9a348b3102411f33	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dedimethylaminotetracycline GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Dedimethylaminotetracycline 10V, Positive-QTOF	splash10-0159-0009000000-719ac0eec231ea3243ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Dedimethylaminotetracycline 20V, Positive-QTOF	splash10-014i-0009000000-09fd57505b69b3b3d599	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Dedimethylaminotetracycline 40V, Positive-QTOF	splash10-01bd-4495000000-db4d3d9972c5d49a4aab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Dedimethylaminotetracycline 10V, Negative-QTOF	splash10-0udi-0007900000-f5eefe126edcefcf0240	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Dedimethylaminotetracycline 20V, Negative-QTOF	splash10-0kui-0019200000-bb26891d24d8d6e0e723	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Dedimethylaminotetracycline 40V, Negative-QTOF	splash10-0089-5779000000-168b4adaf8464a8add6b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54684440

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 4-Dedimethylaminotetracycline (HMDB0250895)

MOL for HMDB0250895 (4-Dedimethylaminotetracycline)

3D MOL for HMDB0250895 (4-Dedimethylaminotetracycline)

3D SDF for HMDB0250895 (4-Dedimethylaminotetracycline)

3D-SDF for HMDB0250895 (4-Dedimethylaminotetracycline)

PDB for HMDB0250895 (4-Dedimethylaminotetracycline)

3D PDB for HMDB0250895 (4-Dedimethylaminotetracycline)

SMILES for HMDB0250895 (4-Dedimethylaminotetracycline)

INCHI for HMDB0250895 (4-Dedimethylaminotetracycline)

Structure for HMDB0250895 (4-Dedimethylaminotetracycline)

3D Structure for HMDB0250895 (4-Dedimethylaminotetracycline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra