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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:48:53 UTC

Update Date

2021-09-26 23:01:02 UTC

HMDB ID

HMDB0249901

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cetocycline

Description

Cetocycline, also known as abbott 40728 or cetotetrine, belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Based on a literature review very few articles have been published on Cetocycline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cetocycline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cetocycline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112108492D          

 30 33  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 12 28  1  0  0  0  0
  8 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END

HMDB0249901
     RDKit          3D
Cetocycline
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.9718    2.8104    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    1.3785    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    0.7796    1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847    0.6428    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.2485   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    2.5891    0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    0.4045   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.1206   -2.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    1.0324   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    2.1518   -1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.3297   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -1.0698   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.6733   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392   -3.1464   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -0.9600   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -1.6484    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969   -0.9113    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591    0.4431    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118    1.1825    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    1.1530    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944    2.4863    0.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    0.4105   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    1.0778   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    2.4221   -0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -1.7181   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -0.8868   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -1.7015   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -2.6504    0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -0.7889   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032   -1.2274   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    3.0113    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748    3.4465    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702    3.1965    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.8825    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    0.8994   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -3.4508   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829   -3.4702    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -3.6808   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -2.7213    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950   -1.4515    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858    2.1366    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2851    0.5791    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570    1.3126    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    3.2061   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    3.0992   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -1.5630   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -2.7396   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -0.7628    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460   -2.1734   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -2.3981    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -3.6389    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29  4  1  0
 26  7  1  0
 23 11  1  0
 22 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  8 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  END

  Mrv1652309112108492D          

 30 33  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 12 28  1  0  0  0  0
  8 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249901

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(O)C2(O)C(CC3=C(C)C4=C(C(O)=C(C)C=C4)C(O)=C3C2=O)C(N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3

> <INCHI_KEY>
LUYXWZOOMKBUMB-UHFFFAOYSA-N

> <FORMULA>
C22H21NO7

> <MOLECULAR_WEIGHT>
411.41

> <EXACT_MASS>
411.13180202

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25553639537708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-1,2,4a,5,12,12a-hexahydrotetracene-2,5-dione

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
-0.20871044946139605

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.164963854310436

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7647339877341639

> <JCHEM_PKA_STRONGEST_BASIC>
6.846030407087833

> <JCHEM_POLAR_SURFACE_AREA>
158.15

> <JCHEM_REFRACTIVITY>
108.97029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249901
     RDKit          3D
Cetocycline
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.9718    2.8104    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    1.3785    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    0.7796    1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847    0.6428    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.2485   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    2.5891    0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    0.4045   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.1206   -2.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    1.0324   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    2.1518   -1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.3297   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -1.0698   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.6733   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392   -3.1464   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -0.9600   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -1.6484    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969   -0.9113    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591    0.4431    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118    1.1825    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    1.1530    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944    2.4863    0.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    0.4105   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    1.0778   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    2.4221   -0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -1.7181   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -0.8868   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -1.7015   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -2.6504    0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -0.7889   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032   -1.2274   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    3.0113    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748    3.4465    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702    3.1965    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.8825    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    0.8994   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -3.4508   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829   -3.4702    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -3.6808   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -2.7213    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950   -1.4515    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858    2.1366    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2851    0.5791    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570    1.3126    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    3.2061   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    3.0992   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -1.5630   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -2.7396   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -0.7628    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460   -2.1734   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -2.3981    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -3.6389    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29  4  1  0
 26  7  1  0
 23 11  1  0
 22 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  8 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      13.337  -3.080   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   29                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   11   18   23                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    9   21                                                  
CONECT   21   20    4   22                                                  
CONECT   22   21                                                            
CONECT   23   17                                                            
CONECT   24   16                                                            
CONECT   25   15   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   12                                                            
CONECT   29    8                                                            
CONECT   30    3                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0249901
HETATM    1  C1  UNL     1       4.972   2.810   1.293  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.107   1.379   0.951  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.152   0.780   1.306  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.085   0.643   0.225  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.962   1.249  -0.168  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.736   2.589   0.101  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.991   0.404  -0.900  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.550   0.121  -2.148  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.691   1.032  -1.129  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.632   2.152  -1.670  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.536   0.330  -0.717  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.525  -1.070  -0.639  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.675  -1.673  -0.289  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.739  -3.146  -0.196  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.830  -0.960  -0.011  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.984  -1.648   0.346  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.097  -0.911   0.610  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.159   0.443   0.550  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.412   1.183   0.853  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.991   1.153   0.188  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.094   2.486   0.140  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.835   0.410  -0.088  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.658   1.078  -0.450  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.688   2.422  -0.514  1.00  0.00           O  
HETATM   25  C19 UNL     1       0.767  -1.718  -0.934  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.806  -0.887  -0.161  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.098  -1.702  -0.188  1.00  0.00           C  
HETATM   28  N1  UNL     1       3.031  -2.650   0.881  1.00  0.00           N  
HETATM   29  C22 UNL     1       4.265  -0.789  -0.094  1.00  0.00           C  
HETATM   30  O7  UNL     1       5.403  -1.227  -0.285  1.00  0.00           O  
HETATM   31  H1  UNL     1       4.090   3.011   1.942  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.875   3.446   0.395  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.870   3.196   1.824  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.963   2.883   0.688  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.301   0.899  -2.740  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.569  -3.451  -0.902  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.083  -3.470   0.813  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.862  -3.681  -0.549  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.936  -2.721   0.396  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.995  -1.452   0.889  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.386   2.137   0.319  1.00  0.00           H  
HETATM   42  H12 UNL     1      -7.285   0.579   0.485  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.557   1.313   1.932  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.520   3.206  -0.059  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.047   3.099  -0.716  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.999  -1.563  -2.004  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.885  -2.740  -0.590  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.406  -0.763   0.852  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.146  -2.173  -1.191  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.548  -2.398   1.730  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.134  -3.639   0.582  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5    5   29
CONECT    5    6    7
CONECT    6   34
CONECT    7    8    9   26
CONECT    8   35
CONECT    9   10   10   11
CONECT   11   12   12   23
CONECT   12   13   25
CONECT   13   14   15   15
CONECT   14   36   37   38
CONECT   15   16   22
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   20   20
CONECT   19   41   42   43
CONECT   20   21   22
CONECT   21   44
CONECT   22   23   23
CONECT   23   24
CONECT   24   45
CONECT   25   26   46   47
CONECT   26   27   48
CONECT   27   28   29   49
CONECT   28   50   51
CONECT   29   30   30
END

HMDB0249901
     RDKit          3D
Cetocycline
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.9718    2.8104    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    1.3785    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    0.7796    1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847    0.6428    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.2485   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    2.5891    0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    0.4045   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.1206   -2.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    1.0324   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    2.1518   -1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.3297   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -1.0698   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.6733   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392   -3.1464   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -0.9600   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -1.6484    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969   -0.9113    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591    0.4431    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118    1.1825    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    1.1530    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944    2.4863    0.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    0.4105   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    1.0778   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    2.4221   -0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -1.7181   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -0.8868   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -1.7015   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -2.6504    0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -0.7889   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032   -1.2274   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    3.0113    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748    3.4465    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702    3.1965    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.8825    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    0.8994   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -3.4508   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829   -3.4702    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -3.6808   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -2.7213    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950   -1.4515    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858    2.1366    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2851    0.5791    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570    1.3126    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    3.2061   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    3.0992   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -1.5630   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -2.7396   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -0.7628    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460   -2.1734   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -2.3981    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -3.6389    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29  4  1  0
 26  7  1  0
 23 11  1  0
 22 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  8 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Abbott 40728	HMDB
Chelocardin, (4alpha,4abeta,12abeta)-isomer	HMDB
Chelocardin, monosodium salt, (4R-(4alpha,4abeta,12abeta))-isomer	HMDB
Cetotetrine	HMDB
Chelocardin, hydrochloride, (4R-(4alpha,4abeta,12abeta))-isomer	HMDB
Cetocycline	MeSH

Chemical Formula

C₂₂H₂₁NO₇

Average Molecular Weight

411.41

Monoisotopic Molecular Weight

411.13180202

IUPAC Name

3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-1,2,4a,5,12,12a-hexahydrotetracene-2,5-dione

Traditional Name

3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(O)C2(O)C(CC3=C(C)C4=C(C(O)=C(C)C=C4)C(O)=C3C2=O)C(N)C1=O

InChI Identifier

InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3

InChI Key

LUYXWZOOMKBUMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

1-naphthol
Tetralin
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Aralkylamine
Gamma-aminoketone
Tertiary alcohol
Vinylogous acid
Cyclic ketone
Ketone
Enol
Polyol
Amine
Primary amine
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.37	ALOGPS
logP	-0.21	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	0.76	ChemAxon
pKa (Strongest Basic)	6.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	108.97 m³·mol⁻¹	ChemAxon
Polarizability	42.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.137	30932474
DeepCCS	[M-H]-	196.742	30932474
DeepCCS	[M-2H]-	229.745	30932474
DeepCCS	[M+Na]+	205.141	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cetocycline	CC(=O)C1=C(O)C2(O)C(CC3=C(C)C4=C(C(O)=C(C)C=C4)C(O)=C3C2=O)C(N)C1=O	5416.9	Standard polar	33892256
Cetocycline	CC(=O)C1=C(O)C2(O)C(CC3=C(C)C4=C(C(O)=C(C)C=C4)C(O)=C3C2=O)C(N)C1=O	3482.8	Standard non polar	33892256
Cetocycline	CC(=O)C1=C(O)C2(O)C(CC3=C(C)C4=C(C(O)=C(C)C=C4)C(O)=C3C2=O)C(N)C1=O	3759.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cetocycline,3TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3577.7	Semi standard non polar	33892256
Cetocycline,3TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3459.0	Standard non polar	33892256
Cetocycline,3TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	4612.2	Standard polar	33892256
Cetocycline,4TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3614.8	Semi standard non polar	33892256
Cetocycline,4TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3496.8	Standard non polar	33892256
Cetocycline,4TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	4443.9	Standard polar	33892256
Cetocycline,4TMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3469.7	Semi standard non polar	33892256
Cetocycline,4TMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3495.4	Standard non polar	33892256
Cetocycline,4TMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	4580.8	Standard polar	33892256
Cetocycline,4TMS,isomer #6	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3528.6	Semi standard non polar	33892256
Cetocycline,4TMS,isomer #6	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3501.8	Standard non polar	33892256
Cetocycline,4TMS,isomer #6	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	4553.3	Standard polar	33892256
Cetocycline,4TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3461.0	Semi standard non polar	33892256
Cetocycline,4TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3551.2	Standard non polar	33892256
Cetocycline,4TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3956.2	Standard polar	33892256
Cetocycline,5TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3524.8	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3525.6	Standard non polar	33892256
Cetocycline,5TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	4458.8	Standard polar	33892256
Cetocycline,5TMS,isomer #10	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3461.8	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #10	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3588.5	Standard non polar	33892256
Cetocycline,5TMS,isomer #10	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3916.1	Standard polar	33892256
Cetocycline,5TMS,isomer #11	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3492.6	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #11	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3668.3	Standard non polar	33892256
Cetocycline,5TMS,isomer #11	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3807.7	Standard polar	33892256
Cetocycline,5TMS,isomer #12	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	3500.6	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #12	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	3546.4	Standard non polar	33892256
Cetocycline,5TMS,isomer #12	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	4069.5	Standard polar	33892256
Cetocycline,5TMS,isomer #13	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	3483.6	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #13	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	3628.8	Standard non polar	33892256
Cetocycline,5TMS,isomer #13	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	3897.4	Standard polar	33892256
Cetocycline,5TMS,isomer #14	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O	3518.7	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #14	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O	3669.2	Standard non polar	33892256
Cetocycline,5TMS,isomer #14	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O	3925.6	Standard polar	33892256
Cetocycline,5TMS,isomer #15	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3483.7	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #15	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3461.0	Standard non polar	33892256
Cetocycline,5TMS,isomer #15	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	4547.1	Standard polar	33892256
Cetocycline,5TMS,isomer #16	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3506.6	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #16	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3550.4	Standard non polar	33892256
Cetocycline,5TMS,isomer #16	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3987.7	Standard polar	33892256
Cetocycline,5TMS,isomer #17	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3457.8	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #17	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3554.3	Standard non polar	33892256
Cetocycline,5TMS,isomer #17	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	4020.7	Standard polar	33892256
Cetocycline,5TMS,isomer #18	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3538.6	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #18	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3627.3	Standard non polar	33892256
Cetocycline,5TMS,isomer #18	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3920.1	Standard polar	33892256
Cetocycline,5TMS,isomer #19	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3486.1	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #19	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3539.9	Standard non polar	33892256
Cetocycline,5TMS,isomer #19	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	4106.7	Standard polar	33892256
Cetocycline,5TMS,isomer #2	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3565.5	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #2	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3528.7	Standard non polar	33892256
Cetocycline,5TMS,isomer #2	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	4426.1	Standard polar	33892256
Cetocycline,5TMS,isomer #20	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3483.9	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #20	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3616.7	Standard non polar	33892256
Cetocycline,5TMS,isomer #20	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3945.9	Standard polar	33892256
Cetocycline,5TMS,isomer #21	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3527.2	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #21	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3653.9	Standard non polar	33892256
Cetocycline,5TMS,isomer #21	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	4028.5	Standard polar	33892256
Cetocycline,5TMS,isomer #22	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3465.4	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #22	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3532.3	Standard non polar	33892256
Cetocycline,5TMS,isomer #22	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	4136.8	Standard polar	33892256
Cetocycline,5TMS,isomer #23	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3464.8	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #23	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3613.4	Standard non polar	33892256
Cetocycline,5TMS,isomer #23	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3975.2	Standard polar	33892256
Cetocycline,5TMS,isomer #24	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3520.4	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #24	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3647.0	Standard non polar	33892256
Cetocycline,5TMS,isomer #24	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	4059.9	Standard polar	33892256
Cetocycline,5TMS,isomer #25	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	3484.7	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #25	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	3586.0	Standard non polar	33892256
Cetocycline,5TMS,isomer #25	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	4102.7	Standard polar	33892256
Cetocycline,5TMS,isomer #26	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3523.7	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #26	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3484.8	Standard non polar	33892256
Cetocycline,5TMS,isomer #26	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	4572.0	Standard polar	33892256
Cetocycline,5TMS,isomer #27	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3510.0	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #27	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3587.1	Standard non polar	33892256
Cetocycline,5TMS,isomer #27	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3976.8	Standard polar	33892256
Cetocycline,5TMS,isomer #28	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3451.1	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #28	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3590.2	Standard non polar	33892256
Cetocycline,5TMS,isomer #28	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3961.5	Standard polar	33892256
Cetocycline,5TMS,isomer #29	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3521.9	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #29	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3669.5	Standard non polar	33892256
Cetocycline,5TMS,isomer #29	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3871.5	Standard polar	33892256
Cetocycline,5TMS,isomer #3	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3515.1	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #3	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3579.2	Standard non polar	33892256
Cetocycline,5TMS,isomer #3	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3797.6	Standard polar	33892256
Cetocycline,5TMS,isomer #30	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3506.1	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #30	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3573.5	Standard non polar	33892256
Cetocycline,5TMS,isomer #30	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	4098.2	Standard polar	33892256
Cetocycline,5TMS,isomer #31	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3476.7	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #31	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3636.2	Standard non polar	33892256
Cetocycline,5TMS,isomer #31	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3952.7	Standard polar	33892256
Cetocycline,5TMS,isomer #32	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3532.6	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #32	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3688.1	Standard non polar	33892256
Cetocycline,5TMS,isomer #32	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3984.0	Standard polar	33892256
Cetocycline,5TMS,isomer #33	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3491.5	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #33	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3561.3	Standard non polar	33892256
Cetocycline,5TMS,isomer #33	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	4127.8	Standard polar	33892256
Cetocycline,5TMS,isomer #34	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3459.8	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #34	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3631.7	Standard non polar	33892256
Cetocycline,5TMS,isomer #34	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3982.2	Standard polar	33892256
Cetocycline,5TMS,isomer #35	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3517.9	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #35	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3676.8	Standard non polar	33892256
Cetocycline,5TMS,isomer #35	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	4015.0	Standard polar	33892256
Cetocycline,5TMS,isomer #36	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	3507.6	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #36	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	3600.3	Standard non polar	33892256
Cetocycline,5TMS,isomer #36	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	4114.8	Standard polar	33892256
Cetocycline,5TMS,isomer #37	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3503.0	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #37	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3531.4	Standard non polar	33892256
Cetocycline,5TMS,isomer #37	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	4171.6	Standard polar	33892256
Cetocycline,5TMS,isomer #38	CC(=O)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3480.4	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #38	CC(=O)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3589.8	Standard non polar	33892256
Cetocycline,5TMS,isomer #38	CC(=O)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	4037.1	Standard polar	33892256
Cetocycline,5TMS,isomer #39	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3534.7	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #39	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3640.2	Standard non polar	33892256
Cetocycline,5TMS,isomer #39	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	4092.1	Standard polar	33892256
Cetocycline,5TMS,isomer #4	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3494.1	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #4	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3499.0	Standard non polar	33892256
Cetocycline,5TMS,isomer #4	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	4520.3	Standard polar	33892256
Cetocycline,5TMS,isomer #40	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3498.3	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #40	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3591.0	Standard non polar	33892256
Cetocycline,5TMS,isomer #40	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	4166.3	Standard polar	33892256
Cetocycline,5TMS,isomer #41	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3487.4	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #41	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3580.5	Standard non polar	33892256
Cetocycline,5TMS,isomer #41	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	4191.4	Standard polar	33892256
Cetocycline,5TMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3512.3	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3587.4	Standard non polar	33892256
Cetocycline,5TMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3912.8	Standard polar	33892256
Cetocycline,5TMS,isomer #6	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3454.0	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #6	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3589.3	Standard non polar	33892256
Cetocycline,5TMS,isomer #6	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3882.5	Standard polar	33892256
Cetocycline,5TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3517.2	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3661.9	Standard non polar	33892256
Cetocycline,5TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3776.0	Standard polar	33892256
Cetocycline,5TMS,isomer #8	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3459.8	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #8	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3491.0	Standard non polar	33892256
Cetocycline,5TMS,isomer #8	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	4555.2	Standard polar	33892256
Cetocycline,5TMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3483.2	Semi standard non polar	33892256
Cetocycline,5TMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3591.9	Standard non polar	33892256
Cetocycline,5TMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3943.9	Standard polar	33892256
Cetocycline,6TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3514.1	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3504.0	Standard non polar	33892256
Cetocycline,6TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	4453.4	Standard polar	33892256
Cetocycline,6TMS,isomer #10	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3542.0	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #10	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3694.8	Standard non polar	33892256
Cetocycline,6TMS,isomer #10	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3796.0	Standard polar	33892256
Cetocycline,6TMS,isomer #11	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	3515.4	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #11	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	3614.9	Standard non polar	33892256
Cetocycline,6TMS,isomer #11	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O	3876.1	Standard polar	33892256
Cetocycline,6TMS,isomer #12	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3512.1	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #12	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3560.5	Standard non polar	33892256
Cetocycline,6TMS,isomer #12	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3978.3	Standard polar	33892256
Cetocycline,6TMS,isomer #13	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3514.8	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #13	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3633.6	Standard non polar	33892256
Cetocycline,6TMS,isomer #13	CC(=O)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3819.1	Standard polar	33892256
Cetocycline,6TMS,isomer #14	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3561.2	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #14	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3660.3	Standard non polar	33892256
Cetocycline,6TMS,isomer #14	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3901.0	Standard polar	33892256
Cetocycline,6TMS,isomer #15	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3505.5	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #15	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3617.5	Standard non polar	33892256
Cetocycline,6TMS,isomer #15	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3926.5	Standard polar	33892256
Cetocycline,6TMS,isomer #16	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3497.9	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #16	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3609.9	Standard non polar	33892256
Cetocycline,6TMS,isomer #16	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3956.0	Standard polar	33892256
Cetocycline,6TMS,isomer #17	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3534.5	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #17	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3588.3	Standard non polar	33892256
Cetocycline,6TMS,isomer #17	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3970.2	Standard polar	33892256
Cetocycline,6TMS,isomer #18	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3518.8	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #18	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3658.1	Standard non polar	33892256
Cetocycline,6TMS,isomer #18	CC(=O)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3828.0	Standard polar	33892256
Cetocycline,6TMS,isomer #19	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3575.0	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #19	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3689.9	Standard non polar	33892256
Cetocycline,6TMS,isomer #19	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3864.4	Standard polar	33892256
Cetocycline,6TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3551.3	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3618.8	Standard non polar	33892256
Cetocycline,6TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3816.0	Standard polar	33892256
Cetocycline,6TMS,isomer #20	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3528.3	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #20	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3634.0	Standard non polar	33892256
Cetocycline,6TMS,isomer #20	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3937.5	Standard polar	33892256
Cetocycline,6TMS,isomer #21	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3523.5	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #21	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3627.5	Standard non polar	33892256
Cetocycline,6TMS,isomer #21	C=C(O[Si](C)(C)C)C1=C(O)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3968.1	Standard polar	33892256
Cetocycline,6TMS,isomer #22	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3532.5	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #22	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3600.4	Standard non polar	33892256
Cetocycline,6TMS,isomer #22	C=C(O[Si](C)(C)C)C1=C(O)C2(O)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	4024.8	Standard polar	33892256
Cetocycline,6TMS,isomer #3	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3495.7	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #3	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3601.7	Standard non polar	33892256
Cetocycline,6TMS,isomer #3	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3794.1	Standard polar	33892256
Cetocycline,6TMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3576.4	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3686.8	Standard non polar	33892256
Cetocycline,6TMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O[Si](C)(C)C	3690.2	Standard polar	33892256
Cetocycline,6TMS,isomer #5	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3526.6	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #5	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3588.0	Standard non polar	33892256
Cetocycline,6TMS,isomer #5	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3900.5	Standard polar	33892256
Cetocycline,6TMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3506.9	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3659.7	Standard non polar	33892256
Cetocycline,6TMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3731.8	Standard polar	33892256
Cetocycline,6TMS,isomer #7	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3536.8	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #7	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3696.6	Standard non polar	33892256
Cetocycline,6TMS,isomer #7	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C)C1=C3O	3765.1	Standard polar	33892256
Cetocycline,6TMS,isomer #8	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3512.6	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #8	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3587.4	Standard non polar	33892256
Cetocycline,6TMS,isomer #8	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3931.2	Standard polar	33892256
Cetocycline,6TMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3489.8	Semi standard non polar	33892256
Cetocycline,6TMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3670.3	Standard non polar	33892256
Cetocycline,6TMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)C3=C(CC2C(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C	3762.0	Standard polar	33892256
Cetocycline,3TBDMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C(C)(C)C	4238.9	Semi standard non polar	33892256
Cetocycline,3TBDMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C(C)(C)C	4028.4	Standard non polar	33892256
Cetocycline,3TBDMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C(C)(C)C	4721.8	Standard polar	33892256
Cetocycline,4TBDMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C(C)(C)C)C1=C3O[Si](C)(C)C(C)(C)C	4429.1	Semi standard non polar	33892256
Cetocycline,4TBDMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C(C)(C)C)C1=C3O[Si](C)(C)C(C)(C)C	4188.0	Standard non polar	33892256
Cetocycline,4TBDMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O[Si](C)(C)C(C)(C)C)C1=C3O[Si](C)(C)C(C)(C)C	4664.1	Standard polar	33892256
Cetocycline,4TBDMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C(C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C(C)(C)C	4262.0	Semi standard non polar	33892256
Cetocycline,4TBDMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C(C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C(C)(C)C	4220.5	Standard non polar	33892256
Cetocycline,4TBDMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N)=C1O[Si](C)(C)C(C)(C)C)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C(C)(C)C	4784.2	Standard polar	33892256
Cetocycline,4TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C(C)(C)C	4347.5	Semi standard non polar	33892256
Cetocycline,4TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C(C)(C)C	4189.6	Standard non polar	33892256
Cetocycline,4TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C(C)(C)C	4756.4	Standard polar	33892256
Cetocycline,4TBDMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C(C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C(C)(C)C	4249.7	Semi standard non polar	33892256
Cetocycline,4TBDMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C(C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C(C)(C)C	4257.4	Standard non polar	33892256
Cetocycline,4TBDMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(CC2C(N[Si](C)(C)C(C)(C)C)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O[Si](C)(C)C(C)(C)C	4252.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4589000000-d3d5f42785b3f57a402b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetocycline GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetocycline 10V, Positive-QTOF	splash10-03di-0000900000-23f945d5f14d8fd5e421	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetocycline 20V, Positive-QTOF	splash10-03dl-0029700000-996b802f5cd6e17ea4f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetocycline 40V, Positive-QTOF	splash10-0feu-3197000000-d697cf50d592248d286e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetocycline 10V, Negative-QTOF	splash10-03di-0000900000-17738a2278ba4bfad992	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetocycline 20V, Negative-QTOF	splash10-03di-0015900000-50a9a59d08e654664093	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetocycline 40V, Negative-QTOF	splash10-00ls-2491000000-dfad20fc3d1615b657a5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

368170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

415845

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cetocycline (HMDB0249901)

MOL for HMDB0249901 (Cetocycline)

3D MOL for HMDB0249901 (Cetocycline)

3D SDF for HMDB0249901 (Cetocycline)

3D-SDF for HMDB0249901 (Cetocycline)

PDB for HMDB0249901 (Cetocycline)

3D PDB for HMDB0249901 (Cetocycline)

SMILES for HMDB0249901 (Cetocycline)

INCHI for HMDB0249901 (Cetocycline)

Structure for HMDB0249901 (Cetocycline)

3D Structure for HMDB0249901 (Cetocycline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra