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Showing metabocard for Demeclocycline (HMDB0014756)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:44 UTC
HMDB IDHMDB0014756
Secondary Accession Numbers
  • HMDB14756
Metabolite Identification
Common NameDemeclocycline
DescriptionDemeclocycline 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
Data?1582753217
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014756 (Demeclocycline)


  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
Download

3D MOL for HMDB0014756 (Demeclocycline)

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
Download

3D SDF for HMDB0014756 (Demeclocycline)


  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

$$$$
Download

3D-SDF for HMDB0014756 (Demeclocycline)

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
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PDB for HMDB0014756 (Demeclocycline)

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
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3D PDB for HMDB0014756 (Demeclocycline)

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
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SMILES for HMDB0014756 (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
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INCHI for HMDB0014756 (Demeclocycline)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Demethyl-7-chlorotetracyclineChEBI
7-Chloro-6-demethyltetracyclineChEBI
[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-naphthacenecarboxamideChEBI
DemeclociclinaChEBI
DemeclocyclinumChEBI
DemethylchlortetracyclineChEBI
DMCTChEBI
DMCTCChEBI
[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-naphthacenecarboxamideGenerator
[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-naphthacenecarboxamideGenerator
6-DemethylchlorotetracyclineHMDB
DemethylchlorotetracyclineHMDB
DemethylchlortetracyclinHMDB
DemethylchlortetracyclinumHMDB
MethylchlorotetracyclineHMDB
Tri-demethylchlortetracyclineHMDB
Chemical FormulaC21H21ClN2O8
Average Molecular Weight464.853
Monoisotopic Molecular Weight464.098643365
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 Namedemeclocycline
CAS Registry Number127-33-3
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 KeyFMTDIUIBLCQGJB-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTetracyclines
Sub ClassNot Available
Direct ParentTetracyclines
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 FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point220 - 223 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.53 g/LNot Available
LogP0.2Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available195.948http://allccs.zhulab.cn/database/detail?ID=AllCCS00001391
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.53 g/LALOGPS
logP-0.4ALOGPS
logP-3.2ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)8.23ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area181.62 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity114.35 m³·mol⁻¹ChemAxon
Polarizability43.8 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-231.02430932474
DeepCCS[M+Na]+205.73230932474
AllCCS[M+H]+201.732859911
AllCCS[M+H-H2O]+199.632859911
AllCCS[M+NH4]+203.732859911
AllCCS[M+Na]+204.232859911
AllCCS[M-H]-205.532859911
AllCCS[M+Na-2H]-206.132859911
AllCCS[M+HCOO]-206.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
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=C1O5022.0Standard polar33892256
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=C1O3413.5Standard non polar33892256
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=C1O4019.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Demeclocycline,1TMS,isomer #1CN(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]123620.4Semi standard non polar33892256
Demeclocycline,1TMS,isomer #2CN(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]123669.4Semi standard non polar33892256
Demeclocycline,1TMS,isomer #3CN(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]123567.7Semi standard non polar33892256
Demeclocycline,1TMS,isomer #4CN(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]123637.4Semi standard non polar33892256
Demeclocycline,1TMS,isomer #5CN(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]123626.3Semi standard non polar33892256
Demeclocycline,1TMS,isomer #6CN(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]123652.4Semi standard non polar33892256
Demeclocycline,2TMS,isomer #1CN(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]123571.5Semi standard non polar33892256
Demeclocycline,2TMS,isomer #10CN(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]123527.2Semi standard non polar33892256
Demeclocycline,2TMS,isomer #11CN(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]123494.4Semi standard non polar33892256
Demeclocycline,2TMS,isomer #12CN(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]123491.7Semi standard non polar33892256
Demeclocycline,2TMS,isomer #13CN(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]123564.1Semi standard non polar33892256
Demeclocycline,2TMS,isomer #14CN(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]123539.8Semi standard non polar33892256
Demeclocycline,2TMS,isomer #15CN(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]123589.6Semi standard non polar33892256
Demeclocycline,2TMS,isomer #16CN(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]123642.5Semi standard non polar33892256
Demeclocycline,2TMS,isomer #2CN(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]123491.3Semi standard non polar33892256
Demeclocycline,2TMS,isomer #3CN(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]123547.4Semi standard non polar33892256
Demeclocycline,2TMS,isomer #4CN(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]123525.0Semi standard non polar33892256
Demeclocycline,2TMS,isomer #5CN(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]123517.9Semi standard non polar33892256
Demeclocycline,2TMS,isomer #6CN(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]123541.6Semi standard non polar33892256
Demeclocycline,2TMS,isomer #7CN(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]123577.2Semi standard non polar33892256
Demeclocycline,2TMS,isomer #8CN(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]123554.2Semi standard non polar33892256
Demeclocycline,2TMS,isomer #9CN(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]123590.9Semi standard non polar33892256
Demeclocycline,3TMS,isomer #1CN(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]123488.4Semi standard non polar33892256
Demeclocycline,3TMS,isomer #10CN(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]123459.4Semi standard non polar33892256
Demeclocycline,3TMS,isomer #11CN(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]123527.1Semi standard non polar33892256
Demeclocycline,3TMS,isomer #12CN(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]123539.3Semi standard non polar33892256
Demeclocycline,3TMS,isomer #13CN(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]123486.2Semi standard non polar33892256
Demeclocycline,3TMS,isomer #14CN(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]123491.7Semi standard non polar33892256
Demeclocycline,3TMS,isomer #15CN(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]123549.3Semi standard non polar33892256
Demeclocycline,3TMS,isomer #16CN(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]123564.6Semi standard non polar33892256
Demeclocycline,3TMS,isomer #17CN(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]123510.6Semi standard non polar33892256
Demeclocycline,3TMS,isomer #18CN(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]123579.2Semi standard non polar33892256
Demeclocycline,3TMS,isomer #19CN(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]123511.3Semi standard non polar33892256
Demeclocycline,3TMS,isomer #2CN(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]123543.4Semi standard non polar33892256
Demeclocycline,3TMS,isomer #20CN(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]123493.6Semi standard non polar33892256
Demeclocycline,3TMS,isomer #21CN(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]123441.0Semi standard non polar33892256
Demeclocycline,3TMS,isomer #22CN(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]123498.5Semi standard non polar33892256
Demeclocycline,3TMS,isomer #23CN(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]123524.8Semi standard non polar33892256
Demeclocycline,3TMS,isomer #24CN(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]123530.2Semi standard non polar33892256
Demeclocycline,3TMS,isomer #25CN(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]123586.6Semi standard non polar33892256
Demeclocycline,3TMS,isomer #3CN(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]123492.3Semi standard non polar33892256
Demeclocycline,3TMS,isomer #4CN(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]123507.4Semi standard non polar33892256
Demeclocycline,3TMS,isomer #5CN(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]123493.2Semi standard non polar33892256
Demeclocycline,3TMS,isomer #6CN(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]123434.1Semi standard non polar33892256
Demeclocycline,3TMS,isomer #7CN(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]123428.0Semi standard non polar33892256
Demeclocycline,3TMS,isomer #8CN(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]123518.4Semi standard non polar33892256
Demeclocycline,3TMS,isomer #9CN(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]123514.1Semi standard non polar33892256
Demeclocycline,4TMS,isomer #1CN(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]123523.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #10CN(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]123417.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #11CN(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]123470.6Semi standard non polar33892256
Demeclocycline,4TMS,isomer #12CN(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]123491.5Semi standard non polar33892256
Demeclocycline,4TMS,isomer #13CN(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]123544.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #14CN(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]123489.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #15CN(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]123529.3Semi standard non polar33892256
Demeclocycline,4TMS,isomer #16CN(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]123528.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #17CN(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]123471.9Semi standard non polar33892256
Demeclocycline,4TMS,isomer #18CN(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]123497.3Semi standard non polar33892256
Demeclocycline,4TMS,isomer #19CN(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]123541.7Semi standard non polar33892256
Demeclocycline,4TMS,isomer #2CN(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]123465.5Semi standard non polar33892256
Demeclocycline,4TMS,isomer #20CN(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]123573.1Semi standard non polar33892256
Demeclocycline,4TMS,isomer #21CN(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]123522.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #22CN(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]123487.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #23CN(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]123525.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #24CN(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]123459.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #25CN(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]123546.6Semi standard non polar33892256
Demeclocycline,4TMS,isomer #3CN(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]123466.3Semi standard non polar33892256
Demeclocycline,4TMS,isomer #4CN(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]123528.9Semi standard non polar33892256
Demeclocycline,4TMS,isomer #5CN(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]123534.7Semi standard non polar33892256
Demeclocycline,4TMS,isomer #6CN(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]123475.8Semi standard non polar33892256
Demeclocycline,4TMS,isomer #7CN(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]123504.8Semi standard non polar33892256
Demeclocycline,4TMS,isomer #8CN(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]123486.3Semi standard non polar33892256
Demeclocycline,4TMS,isomer #9CN(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]123473.4Semi standard non polar33892256
Demeclocycline,5TMS,isomer #1CN(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]123519.4Semi standard non polar33892256
Demeclocycline,5TMS,isomer #10CN(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]123480.5Semi standard non polar33892256
Demeclocycline,5TMS,isomer #11CN(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]123549.1Semi standard non polar33892256
Demeclocycline,5TMS,isomer #12CN(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]123539.2Semi standard non polar33892256
Demeclocycline,5TMS,isomer #13CN(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]123556.0Semi standard non polar33892256
Demeclocycline,5TMS,isomer #14CN(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]123501.6Semi standard non polar33892256
Demeclocycline,5TMS,isomer #15CN(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]123568.3Semi standard non polar33892256
Demeclocycline,5TMS,isomer #16CN(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]123526.0Semi standard non polar33892256
Demeclocycline,5TMS,isomer #2CN(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]123530.4Semi standard non polar33892256
Demeclocycline,5TMS,isomer #3CN(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]123479.4Semi standard non polar33892256
Demeclocycline,5TMS,isomer #4CN(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]123504.6Semi standard non polar33892256
Demeclocycline,5TMS,isomer #5CN(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]123540.7Semi standard non polar33892256
Demeclocycline,5TMS,isomer #6CN(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]123558.2Semi standard non polar33892256
Demeclocycline,5TMS,isomer #7CN(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]123513.5Semi standard non polar33892256
Demeclocycline,5TMS,isomer #8CN(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]123493.5Semi standard non polar33892256
Demeclocycline,5TMS,isomer #9CN(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]123533.2Semi standard non polar33892256
Demeclocycline,6TMS,isomer #1CN(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]123562.0Semi standard non polar33892256
Demeclocycline,6TMS,isomer #1CN(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]123679.6Standard non polar33892256
Demeclocycline,6TMS,isomer #1CN(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]123865.2Standard polar33892256
Demeclocycline,6TMS,isomer #2CN(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]123573.3Semi standard non polar33892256
Demeclocycline,6TMS,isomer #2CN(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]123510.4Standard non polar33892256
Demeclocycline,6TMS,isomer #2CN(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]123954.0Standard polar33892256
Demeclocycline,6TMS,isomer #3CN(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]123528.2Semi standard non polar33892256
Demeclocycline,6TMS,isomer #3CN(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]123536.0Standard non polar33892256
Demeclocycline,6TMS,isomer #3CN(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]123888.0Standard polar33892256
Demeclocycline,6TMS,isomer #4CN(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]123583.3Semi standard non polar33892256
Demeclocycline,6TMS,isomer #4CN(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]123491.6Standard non polar33892256
Demeclocycline,6TMS,isomer #4CN(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]123938.0Standard polar33892256
Demeclocycline,6TMS,isomer #5CN(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]123553.6Semi standard non polar33892256
Demeclocycline,6TMS,isomer #5CN(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]123480.1Standard non polar33892256
Demeclocycline,6TMS,isomer #5CN(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]123972.4Standard polar33892256
Demeclocycline,6TMS,isomer #6CN(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]123570.4Semi standard non polar33892256
Demeclocycline,6TMS,isomer #6CN(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]123518.8Standard non polar33892256
Demeclocycline,6TMS,isomer #6CN(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]123938.0Standard polar33892256
Demeclocycline,1TBDMS,isomer #1CN(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]123873.4Semi standard non polar33892256
Demeclocycline,1TBDMS,isomer #2CN(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]123880.5Semi standard non polar33892256
Demeclocycline,1TBDMS,isomer #3CN(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]123848.7Semi standard non polar33892256
Demeclocycline,1TBDMS,isomer #4CN(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]123843.9Semi standard non polar33892256
Demeclocycline,1TBDMS,isomer #5CN(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]123856.9Semi standard non polar33892256
Demeclocycline,1TBDMS,isomer #6CN(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]123930.0Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #1CN(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]124007.8Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #10CN(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]123996.6Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #11CN(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]123944.2Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #12CN(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]123955.5Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #13CN(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]123999.2Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #14CN(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]123972.4Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #15CN(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]124029.9Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #16CN(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]124045.0Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #2CN(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]123963.6Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #3CN(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]123997.0Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #4CN(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]123965.5Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #5CN(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]123979.8Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #6CN(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]123976.3Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #7CN(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]123989.9Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #8CN(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]123956.4Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #9CN(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]124018.3Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #1CN(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]124113.1Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #10CN(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]124091.8Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #11CN(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]124144.0Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #12CN(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]124150.6Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #13CN(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]124088.8Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #14CN(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]124108.8Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #15CN(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]124143.0Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #16CN(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]124167.3Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #17CN(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]124105.5Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #18CN(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]124169.3Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #19CN(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]124145.9Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #2CN(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]124151.7Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #20CN(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]124129.8Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #21CN(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]124056.4Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #22CN(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]124114.0Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #23CN(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]124149.7Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #24CN(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]124131.9Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #25CN(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]124191.1Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #3CN(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]124114.0Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #4CN(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]124126.4Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #5CN(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]124137.3Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #6CN(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]124078.6Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #7CN(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]124065.0Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #8CN(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]124153.4Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #9CN(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]124146.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9378400000-329aa1208117aab0f5e42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (3 TMS) - 70eV, Positivesplash10-1000-4010091000-c8e0c401309a9457563b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_3_12) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_3_13) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_3_14) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_2) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_3) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_16) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_17) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_5_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_5_2) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_5_3) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_5_12) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_3_12) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_3_13) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_3_14) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS ("Demeclocycline,2TMS,#6" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 10V, Positive-QTOFsplash10-00kb-0000900000-8c58dc160e3ba638d92d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 20V, Positive-QTOFsplash10-000t-0000900000-a779de3a79a402d35f642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 40V, Positive-QTOFsplash10-0040-2169800000-5312c1175cabffae70032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 10V, Negative-QTOFsplash10-03di-0000900000-b1c5caf8c7a1c0f220c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 20V, Negative-QTOFsplash10-0w91-0002900000-215d2308de52f38ae15c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 40V, Negative-QTOFsplash10-0006-9166000000-d2735acbcbfa1a93efd22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 10V, Positive-QTOFsplash10-00kb-0000900000-34564ceb210387de33e42021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 20V, Positive-QTOFsplash10-0002-0000900000-fde2bfb10ade341c41432021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 40V, Positive-QTOFsplash10-052u-4619400000-d50ccc394c468f134b282021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 10V, Negative-QTOFsplash10-03di-0001900000-313f2690b1b4b1750c3a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 20V, Negative-QTOFsplash10-001i-7039800000-fa843a609f56e5c2ae512021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 40V, Negative-QTOFsplash10-001l-7059700000-3fa3ce3dfc5f6d5a71872021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00618 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00618 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00618
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10482117
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDemeclocycline
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID4392
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1306191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. De Troyer A, Demanet JC: Correction of antidiuresis by demeclocycline. N Engl J Med. 1975 Oct 30;293(18):915-8. [PubMed:170519 ]