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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:44 UTC

HMDB ID

HMDB0014756

Secondary Accession Numbers

HMDB14756

Metabolite Identification

Common Name

Demeclocycline

Description

Demeclocycline is only found in individuals that have used or taken this drug. It is a tetracycline analog having a 7-chloro and a 6-methyl. Because it is excreted more slowly than tetracycline, it maintains effective blood levels for longer periods of time. [PubChem]Demeclocycline inhibits cell growth by inhibiting translation. It binds (reversibly) to the 30S and 50S ribosomal subunit and prevents the amino-acyl tRNA from binding to the A site of the ribosome, which impairs protein synthesis by bacteria. The binding is reversible in nature. The use in SIADH actually relies on a side-effect of tetracycline antibiotics; many may cause diabetes insipidus (dehydration due to the inability to concentrate urine). It is not completely understood why demeclocycline impairs the action of antidiuretic hormone, but it is thought that it blocks the binding of the hormone to its receptor.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 04191212132D          

 34 37  0  0  1  0            999 V2000
    9.1461   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -5.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -4.6741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0027   -3.8491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7172   -5.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2882   -5.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -3.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5737   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461   -5.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -5.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8592   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   -4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -5.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -5.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -5.9117    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -5.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -5.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -6.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -6.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -3.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 19 21  2  0  0  0  0
 25 27  1  0  0  0  0
  3 29  1  1  0  0  0
 11 30  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
  5  2  1  1  0  0  0
 14  1  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 33  2  0  0  0  0
  1 34  1  0  0  0  0
M  END

HMDB0014756
     RDKit          3D
Demeclocycline
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.7475   -2.1718   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -1.7581    0.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -1.7219    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.6252    0.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9305    0.5163    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    0.7442    1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    1.3226   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    2.4250   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    2.6678    0.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    3.1520   -1.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.0836   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    1.6550   -2.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    0.1667   -1.5736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5904   -0.4197   -2.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    1.0260   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.4072   -1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    0.4786   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    1.3094   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    2.5013   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.7280   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    1.5096    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    2.8329   -0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    0.9114    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -0.4205    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125   -1.1667    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -2.8601    1.3700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -0.6071    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -1.4989    0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2486   -1.9306    1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.9597   -0.6488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2492   -1.3674    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.8826   -0.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0190   -1.3582   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403   -3.1013   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -2.4296    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -1.3691    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -2.7162    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -1.0153    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -0.3716    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.1878    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    3.0564    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    2.4518   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -0.1579   -3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    2.8033   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    3.4277   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    1.5240    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412   -0.8462    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -2.4436   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -1.1131    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -1.4592   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -0.8730    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -2.4507    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -1.7931   -1.1260 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  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32  4  1  0
 32 13  1  0
 30 17  1  0
 27 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  6 40  1  0
  9 41  1  0
  9 42  1  0
 14 43  1  0
 16 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 28 48  1  6
 29 49  1  0
 30 50  1  6
 31 51  1  0
 31 52  1  0
 32 53  1  6
M  END

  Mrv0541 04191212132D          

 34 37  0  0  1  0            999 V2000
    9.1461   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -5.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -4.6741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0027   -3.8491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7172   -5.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2882   -5.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -3.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5737   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461   -5.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -5.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8592   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   -4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -5.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -5.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -5.9117    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -5.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -5.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -6.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -6.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -3.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 19 21  2  0  0  0  0
 25 27  1  0  0  0  0
  3 29  1  1  0  0  0
 11 30  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
  5  2  1  1  0  0  0
 14  1  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 33  2  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014756

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1

> <INCHI_KEY>
FMTDIUIBLCQGJB-SEYHBJAFSA-N

> <FORMULA>
C21H21ClN2O8

> <MOLECULAR_WEIGHT>
464.853

> <EXACT_MASS>
464.098643365

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79661192444991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-3.234198232678034

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.345393447608253

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5592184196272365

> <JCHEM_PKA_STRONGEST_BASIC>
8.230179346707681

> <JCHEM_POLAR_SURFACE_AREA>
181.62

> <JCHEM_REFRACTIVITY>
114.35489999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014756
     RDKit          3D
Demeclocycline
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.7475   -2.1718   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -1.7581    0.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -1.7219    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.6252    0.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9305    0.5163    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    0.7442    1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    1.3226   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    2.4250   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    2.6678    0.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    3.1520   -1.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.0836   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    1.6550   -2.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    0.1667   -1.5736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5904   -0.4197   -2.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    1.0260   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.4072   -1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    0.4786   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    1.3094   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    2.5013   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.7280   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    1.5096    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    2.8329   -0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    0.9114    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -0.4205    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125   -1.1667    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -2.8601    1.3700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -0.6071    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -1.4989    0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2486   -1.9306    1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.9597   -0.6488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2492   -1.3674    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.8826   -0.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0190   -1.3582   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403   -3.1013   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -2.4296    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -1.3691    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -2.7162    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -1.0153    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -0.3716    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.1878    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    3.0564    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    2.4518   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -0.1579   -3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    2.8033   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    3.4277   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    1.5240    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412   -0.8462    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -2.4436   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -1.1131    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -1.4592   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -0.8730    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -2.4507    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -1.7931   -1.1260 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  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32  4  1  0
 32 13  1  0
 30 17  1  0
 27 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  6 40  1  0
  9 41  1  0
  9 42  1  0
 14 43  1  0
 16 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 28 48  1  6
 29 49  1  0
 30 50  1  6
 31 51  1  0
 31 52  1  0
 32 53  1  6
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      17.073  -6.415   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      14.405 -11.035   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      13.072  -8.725   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.072  -7.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.405  -9.495   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.738  -9.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.738  -6.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.405  -6.415   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.072  -5.645   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.739  -8.725   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.404  -8.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.404  -7.185   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.738  -4.875   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.739  -7.185   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.405  -4.875   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      17.073  -9.495   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.071  -9.495   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.071  -6.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.737  -8.725   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.071 -11.035   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.737  -7.185   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.071  -4.875   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.403  -9.495   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.403  -6.415   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.069  -8.725   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       6.403 -11.035   0.000  0.00  0.00          Cl+0
HETATM   27  C   UNK     0       5.069  -7.185   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.403  -4.875   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0      13.072 -10.265   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      10.404 -10.265   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      15.739 -11.805   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.072 -11.805   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.073  -4.875   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      18.406  -7.185   0.000  0.00  0.00           N+0
CONECT    1   14   33   34                                                  
CONECT    2    5   31   32                                                  
CONECT    3   29    4    5    6                                             
CONECT    4    3    7    8    9                                             
CONECT    5    3   10    2                                                  
CONECT    6    3   11                                                       
CONECT    7    4   12   13                                                  
CONECT    8    4   14   15                                                  
CONECT    9    4                                                            
CONECT   10   14    5   16                                                  
CONECT   11   12   30    6   17                                             
CONECT   12   18   11    7                                                  
CONECT   13    7                                                            
CONECT   14   10    8    1                                                  
CONECT   15    8                                                            
CONECT   16   10                                                            
CONECT   17   19   20   11                                                  
CONECT   18   12   21   22                                                  
CONECT   19   17   23   21                                                  
CONECT   20   17                                                            
CONECT   21   18   24   19                                                  
CONECT   22   18                                                            
CONECT   23   19   25   26                                                  
CONECT   24   21   27   28                                                  
CONECT   25   23   27                                                       
CONECT   26   23                                                            
CONECT   27   24   25                                                       
CONECT   28   24                                                            
CONECT   29    3                                                            
CONECT   30   11                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0014756
HETATM    1  C1  UNL     1      -3.748  -2.172  -0.168  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.844  -1.758   0.837  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.371  -1.722   2.166  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.015  -0.625   0.510  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.931   0.516   0.295  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.870   0.744   1.298  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.940   1.323  -0.736  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.901   2.425  -0.837  1.00  0.00           C  
HETATM    9  N2  UNL     1      -4.866   2.668   0.181  1.00  0.00           N  
HETATM   10  O2  UNL     1      -3.855   3.152  -1.843  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.962   1.084  -1.772  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.051   1.655  -2.896  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.817   0.167  -1.574  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.590  -0.420  -2.846  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.366   1.026  -1.326  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.344   2.407  -1.546  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.486   0.479  -0.880  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.679   1.309  -0.625  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.593   2.501  -0.973  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.857   0.728  -0.005  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.973   1.510   0.226  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.093   2.833  -0.075  1.00  0.00           O  
HETATM   23  C14 UNL     1       6.081   0.911   0.817  1.00  0.00           C  
HETATM   24  C15 UNL     1       6.042  -0.420   1.151  1.00  0.00           C  
HETATM   25  C16 UNL     1       4.912  -1.167   0.906  1.00  0.00           C  
HETATM   26 CL1  UNL     1       4.963  -2.860   1.370  1.00  0.00          CL  
HETATM   27  C17 UNL     1       3.782  -0.607   0.317  1.00  0.00           C  
HETATM   28  C18 UNL     1       2.651  -1.499   0.113  1.00  0.00           C  
HETATM   29  O8  UNL     1       2.249  -1.931   1.400  1.00  0.00           O  
HETATM   30  C19 UNL     1       1.504  -0.960  -0.649  1.00  0.00           C  
HETATM   31  C20 UNL     1       0.249  -1.367   0.083  1.00  0.00           C  
HETATM   32  C21 UNL     1      -1.023  -0.883  -0.568  1.00  0.00           C  
HETATM   33  H1  UNL     1      -4.019  -1.358  -0.905  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.440  -3.101  -0.708  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.715  -2.430   0.323  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.432  -1.369   2.109  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.348  -2.716   2.671  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.833  -1.015   2.818  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.480  -0.372   1.476  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.505   1.188   2.149  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.619   3.056   1.121  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.865   2.452  -0.012  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.251  -0.158  -3.249  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.690   2.803  -2.405  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.447   3.428  -0.484  1.00  0.00           H  
HETATM   46  H14 UNL     1       6.971   1.524   1.004  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.941  -0.846   1.615  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.044  -2.444  -0.368  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.206  -1.113   1.973  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.496  -1.459  -1.664  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.322  -0.873   1.095  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.261  -2.451   0.215  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.412  -1.793  -1.126  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4
CONECT    3   36   37   38
CONECT    4    5   32   39
CONECT    5    6    7    7
CONECT    6   40
CONECT    7    8   11
CONECT    8    9   10   10
CONECT    9   41   42
CONECT   11   12   12   13
CONECT   13   14   15   32
CONECT   14   43
CONECT   15   16   17   17
CONECT   16   44
CONECT   17   18   30
CONECT   18   19   19   20
CONECT   20   21   21   27
CONECT   21   22   23
CONECT   22   45
CONECT   23   24   24   46
CONECT   24   25   47
CONECT   25   26   27   27
CONECT   27   28
CONECT   28   29   30   48
CONECT   29   49
CONECT   30   31   50
CONECT   31   32   51   52
CONECT   32   53
END

HMDB0014756
     RDKit          3D
Demeclocycline
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.7475   -2.1718   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -1.7581    0.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -1.7219    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.6252    0.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9305    0.5163    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    0.7442    1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    1.3226   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    2.4250   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    2.6678    0.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    3.1520   -1.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.0836   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    1.6550   -2.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    0.1667   -1.5736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5904   -0.4197   -2.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    1.0260   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.4072   -1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    0.4786   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    1.3094   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    2.5013   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.7280   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    1.5096    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    2.8329   -0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    0.9114    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -0.4205    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125   -1.1667    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -2.8601    1.3700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -0.6071    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -1.4989    0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2486   -1.9306    1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.9597   -0.6488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2492   -1.3674    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.8826   -0.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0190   -1.3582   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403   -3.1013   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -2.4296    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -1.3691    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -2.7162    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -1.0153    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -0.3716    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.1878    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    3.0564    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    2.4518   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -0.1579   -3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    2.8033   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    3.4277   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    1.5240    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412   -0.8462    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -2.4436   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -1.1131    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -1.4592   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -0.8730    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -2.4507    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -1.7931   -1.1260 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  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32  4  1  0
 32 13  1  0
 30 17  1  0
 27 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  6 40  1  0
  9 41  1  0
  9 42  1  0
 14 43  1  0
 16 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 28 48  1  6
 29 49  1  0
 30 50  1  6
 31 51  1  0
 31 52  1  0
 32 53  1  6
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Demethyl-7-chlorotetracycline	ChEBI
7-Chloro-6-demethyltetracycline	ChEBI
[4S-(4alpha,4Aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide	ChEBI
Demeclociclina	ChEBI
Demeclocyclinum	ChEBI
Demethylchlortetracycline	ChEBI
DMCT	ChEBI
DMCTC	ChEBI
[4S-(4a,4Aalpha,5aalpha,6b,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide	Generator
[4S-(4Α,4aalpha,5aalpha,6β,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide	Generator
6-Demethylchlorotetracycline	HMDB
Demethylchlorotetracycline	HMDB
Demethylchlortetracyclin	HMDB
Demethylchlortetracyclinum	HMDB
Methylchlorotetracycline	HMDB
Tri-demethylchlortetracycline	HMDB

Chemical Formula

C₂₁H₂₁ClN₂O₈

Average Molecular Weight

464.853

Monoisotopic Molecular Weight

464.098643365

IUPAC Name

(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

Traditional Name

demeclocycline

CAS Registry Number

127-33-3

SMILES

[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O

InChI Identifier

InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1

InChI Key

FMTDIUIBLCQGJB-SEYHBJAFSA-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
Tetracene
Naphthacene
Anthracene carboxylic acid or derivatives
Tetralin
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Aralkylamine
Aryl chloride
Aryl halide
Benzenoid
Tertiary alcohol
Vinylogous acid
Carboxamide group
Amino acid or derivatives
Tertiary amine
Secondary alcohol
Primary carboxylic acid amide
Tertiary aliphatic amine
Ketone
Carboxylic acid derivative
Enol
Polyol
Organooxygen compound
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organohalogen compound
Organochloride
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

tetracyclines (CHEBI:4392 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014756)
Membrane (HMDB: HMDB0014756)

Organ

Liver (HMDB: HMDB0014756)
Heart (HMDB: HMDB0014756)

Tissue

Connective tissue

Bone marrow (HMDB: HMDB0014756)

Source

Exogenous

Exogenous (HMDB: HMDB0014756)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Demeclocycline Action Pathway (HMDB: HMDB0014756)

Role

Industrial application

Pharmaceutical industry

Antibacterial drug (HMDB: HMDB0014756)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 223 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.53 g/L	Not Available
LogP	0.2	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	195.948	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001391

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.53 g/L	ALOGPS
logP	-0.4	ALOGPS
logP	-3.2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	114.35 m³·mol⁻¹	ChemAxon
Polarizability	43.8 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-2H]-	231.024	30932474
DeepCCS	[M+Na]+	205.732	30932474
AllCCS	[M+H]+	201.7	32859911
AllCCS	[M+H-H2O]+	199.6	32859911
AllCCS	[M+NH4]+	203.7	32859911
AllCCS	[M+Na]+	204.2	32859911
AllCCS	[M-H]-	205.5	32859911
AllCCS	[M+Na-2H]-	206.1	32859911
AllCCS	[M+HCOO]-	206.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Demeclocycline	[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O	5022.0	Standard polar	33892256
Demeclocycline	[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O	3413.5	Standard non polar	33892256
Demeclocycline	[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O	4019.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Demeclocycline,1TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3620.4	Semi standard non polar	33892256
Demeclocycline,1TMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3669.4	Semi standard non polar	33892256
Demeclocycline,1TMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3567.7	Semi standard non polar	33892256
Demeclocycline,1TMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3637.4	Semi standard non polar	33892256
Demeclocycline,1TMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3626.3	Semi standard non polar	33892256
Demeclocycline,1TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3652.4	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3571.5	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3527.2	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3494.4	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3491.7	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3564.1	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3539.8	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3589.6	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3642.5	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3491.3	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3547.4	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3525.0	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3517.9	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3541.6	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3577.2	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3554.2	Semi standard non polar	33892256
Demeclocycline,2TMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3590.9	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3488.4	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #10	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3459.4	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3527.1	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3539.3	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3486.2	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3491.7	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3549.3	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3564.6	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #17	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3510.6	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #18	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3579.2	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3511.3	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3543.4	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3493.6	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3441.0	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3498.5	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3524.8	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3530.2	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3586.6	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3492.3	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3507.4	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3493.2	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3434.1	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3428.0	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #8	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3518.4	Semi standard non polar	33892256
Demeclocycline,3TMS,isomer #9	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3514.1	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3523.2	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #10	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3417.2	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3470.6	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3491.5	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3544.2	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #14	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3489.2	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3529.3	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3528.2	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #17	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3471.9	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #18	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3497.3	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3541.7	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3465.5	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3573.1	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3522.2	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3487.2	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3525.2	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3459.2	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3546.6	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3466.3	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3528.9	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3534.7	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3475.8	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3504.8	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #8	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3486.3	Semi standard non polar	33892256
Demeclocycline,4TMS,isomer #9	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3473.4	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3519.4	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #10	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3480.5	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3549.1	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3539.2	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3556.0	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3501.6	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3568.3	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3526.0	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3530.4	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3479.4	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3504.6	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3540.7	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3558.2	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3513.5	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #8	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3493.5	Semi standard non polar	33892256
Demeclocycline,5TMS,isomer #9	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3533.2	Semi standard non polar	33892256
Demeclocycline,6TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3562.0	Semi standard non polar	33892256
Demeclocycline,6TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3679.6	Standard non polar	33892256
Demeclocycline,6TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3865.2	Standard polar	33892256
Demeclocycline,6TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3573.3	Semi standard non polar	33892256
Demeclocycline,6TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3510.4	Standard non polar	33892256
Demeclocycline,6TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3954.0	Standard polar	33892256
Demeclocycline,6TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3528.2	Semi standard non polar	33892256
Demeclocycline,6TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3536.0	Standard non polar	33892256
Demeclocycline,6TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3888.0	Standard polar	33892256
Demeclocycline,6TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3583.3	Semi standard non polar	33892256
Demeclocycline,6TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3491.6	Standard non polar	33892256
Demeclocycline,6TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3938.0	Standard polar	33892256
Demeclocycline,6TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3553.6	Semi standard non polar	33892256
Demeclocycline,6TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3480.1	Standard non polar	33892256
Demeclocycline,6TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3972.4	Standard polar	33892256
Demeclocycline,6TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3570.4	Semi standard non polar	33892256
Demeclocycline,6TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3518.8	Standard non polar	33892256
Demeclocycline,6TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]12	3938.0	Standard polar	33892256
Demeclocycline,1TBDMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3873.4	Semi standard non polar	33892256
Demeclocycline,1TBDMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3880.5	Semi standard non polar	33892256
Demeclocycline,1TBDMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3848.7	Semi standard non polar	33892256
Demeclocycline,1TBDMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	3843.9	Semi standard non polar	33892256
Demeclocycline,1TBDMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3856.9	Semi standard non polar	33892256
Demeclocycline,1TBDMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3930.0	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4007.8	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3996.6	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	3944.2	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3955.5	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	3999.2	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	3972.4	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4029.9	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4045.0	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3963.6	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3997.0	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	3965.5	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3979.8	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3976.3	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	3989.9	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	3956.4	Semi standard non polar	33892256
Demeclocycline,2TBDMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4018.3	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4113.1	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #10	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4091.8	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #11	CN(C)[C@@H]1C(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)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4144.0	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4150.6	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4088.8	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4108.8	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4143.0	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4167.3	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #17	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4105.5	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #18	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4169.3	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4145.9	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4151.7	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4129.8	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4056.4	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4114.0	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4149.7	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4131.9	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4191.1	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4114.0	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4126.4	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4137.3	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4078.6	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4065.0	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #8	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4153.4	Semi standard non polar	33892256
Demeclocycline,3TBDMS,isomer #9	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12	4146.6	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 - Demeclocycline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9378400000-329aa1208117aab0f5e4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (3 TMS) - 70eV, Positive	splash10-1000-4010091000-c8e0c401309a9457563b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_3_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_3_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_5_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_5_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_5_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_3_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_3_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demeclocycline GC-MS ("Demeclocycline,2TMS,#6" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Demeclocycline 10V, Positive-QTOF	splash10-00kb-0000900000-8c58dc160e3ba638d92d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demeclocycline 20V, Positive-QTOF	splash10-000t-0000900000-a779de3a79a402d35f64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demeclocycline 40V, Positive-QTOF	splash10-0040-2169800000-5312c1175cabffae7003	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demeclocycline 10V, Negative-QTOF	splash10-03di-0000900000-b1c5caf8c7a1c0f220c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demeclocycline 20V, Negative-QTOF	splash10-0w91-0002900000-215d2308de52f38ae15c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demeclocycline 40V, Negative-QTOF	splash10-0006-9166000000-d2735acbcbfa1a93efd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demeclocycline 10V, Positive-QTOF	splash10-00kb-0000900000-34564ceb210387de33e4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demeclocycline 20V, Positive-QTOF	splash10-0002-0000900000-fde2bfb10ade341c4143	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demeclocycline 40V, Positive-QTOF	splash10-052u-4619400000-d50ccc394c468f134b28	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demeclocycline 10V, Negative-QTOF	splash10-03di-0001900000-313f2690b1b4b1750c3a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demeclocycline 20V, Negative-QTOF	splash10-001i-7039800000-fa843a609f56e5c2ae51	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demeclocycline 40V, Negative-QTOF	splash10-001l-7059700000-3fa3ce3dfc5f6d5a7187	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Demeclocycline Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00618	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00618	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00618

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10482117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Demeclocycline

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

4392

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1306191

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

De Troyer A, Demanet JC: Correction of antidiuresis by demeclocycline. N Engl J Med. 1975 Oct 30;293(18):915-8. [PubMed:170519 ]

Showing metabocard for Demeclocycline (HMDB0014756)

MOL for HMDB0014756 (Demeclocycline)

3D MOL for HMDB0014756 (Demeclocycline)

3D SDF for HMDB0014756 (Demeclocycline)

3D-SDF for HMDB0014756 (Demeclocycline)

PDB for HMDB0014756 (Demeclocycline)

3D PDB for HMDB0014756 (Demeclocycline)

SMILES for HMDB0014756 (Demeclocycline)

INCHI for HMDB0014756 (Demeclocycline)

Structure for HMDB0014756 (Demeclocycline)

3D Structure for HMDB0014756 (Demeclocycline)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra