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Showing metabocard for Minocycline (HMDB0015152)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6)transporters (3) Show 9 proteinsXML
enzymes (6)transporters (3) Show 9 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:53 UTC
HMDB IDHMDB0015152
Secondary Accession Numbers
  • HMDB15152
Metabolite Identification
Common NameMinocycline
DescriptionMinocycline is only found in individuals that have used or taken this drug. It is a tetracycline analog, having a 7-dimethylamino and lacking the 5 methyl and hydroxyl groups, which is effective against tetracycline-resistant staphylococcus infections. [PubChem]Minocycline passes directly through the lipid bilayer or passively diffuses through porin channels in the bacterial membrane. Tetracyclines like minocycline bind to the 30S ribosomal subunit, preventing the binding of tRNA to the mRNA-ribosome complex and interfering with protein synthesis.
Structure
Data?1582753264
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015152 (Minocycline)


  Mrv0541 04191212162D          

 35 38  0  0  1  0            999 V2000
   11.1613   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047   -9.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0192   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337  -10.7884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7337   -9.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4481   -9.5509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4481  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613   -8.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481   -8.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337   -9.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047   -9.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337  -11.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7336   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771   -9.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5915  -10.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
 15 20  1  6  0  0  0
 14 21  1  6  0  0  0
 10 22  1  6  0  0  0
 13 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
  4 29  1  0  0  0  0
  8 30  2  0  0  0  0
 12 31  1  0  0  0  0
 16 32  2  0  0  0  0
 17 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
Download

3D MOL for HMDB0015152 (Minocycline)

HMDB0015152
     RDKit          3D
Minocycline
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.8249   -2.4913   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -1.4332    0.3226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332   -1.8117    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299   -0.0703    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.7580   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237    2.0719   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    2.5678   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    3.8768   -0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    1.7560   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    0.4317    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.5231    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    0.0506    1.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6172   -0.9732    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -0.4326    0.5825 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4504   -0.3598   -0.8190 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9819   -1.2476   -1.7878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -1.1243   -2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -2.6207   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.3488   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -1.2062   -1.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.5663    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.7392    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.7383    1.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6473   -0.0403   -0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    1.4488    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    2.6304    1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    0.9593    1.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0528    0.8585    2.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.8121    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    3.0966    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    1.3892    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    2.2546    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    3.4570   -0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -3.1029    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955   -3.2019   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -2.1380   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -1.6645    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -1.2107    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4899   -2.8824    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1530    0.3497   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429    2.6982   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    4.4920   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -1.1904    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -1.2813   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    0.1698    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -1.5197    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -1.7795    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.0521    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    0.7088   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -0.8732   -3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -2.0946   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -0.3034   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -3.2332   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.8106   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -3.0307   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -1.9953   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    2.7306    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307    1.4849    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    1.7186    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    3.2315   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 10  4  1  0
 31 12  1  0
 32  9  1  0
 27 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  1
 15 49  1  6
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 23 57  1  0
 23 58  1  0
 28 59  1  0
 30 60  1  0
M  END
Download

3D SDF for HMDB0015152 (Minocycline)


  Mrv0541 04191212162D          

 35 38  0  0  1  0            999 V2000
   11.1613   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047   -9.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0192   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337  -10.7884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7337   -9.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4481   -9.5509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4481  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613   -8.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481   -8.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337   -9.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047   -9.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337  -11.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7336   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771   -9.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5915  -10.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
 15 20  1  6  0  0  0
 14 21  1  6  0  0  0
 10 22  1  6  0  0  0
 13 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
  4 29  1  0  0  0  0
  8 30  2  0  0  0  0
 12 31  1  0  0  0  0
 16 32  2  0  0  0  0
 17 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015152

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1

> <INCHI_KEY>
DYKFCLLONBREIL-KVUCHLLUSA-N

> <FORMULA>
C23H27N3O7

> <MOLECULAR_WEIGHT>
457.4764

> <EXACT_MASS>
457.184900233

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.89716919215125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-3.334191589282488

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.451572683968626

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.255174634765047

> <JCHEM_PKA_STRONGEST_BASIC>
8.250042151008117

> <JCHEM_POLAR_SURFACE_AREA>
164.63000000000002

> <JCHEM_REFRACTIVITY>
122.54019999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
minocycline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015152 (Minocycline)

HMDB0015152
     RDKit          3D
Minocycline
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.8249   -2.4913   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -1.4332    0.3226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332   -1.8117    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299   -0.0703    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.7580   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237    2.0719   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    2.5678   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    3.8768   -0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    1.7560   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    0.4317    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.5231    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    0.0506    1.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6172   -0.9732    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -0.4326    0.5825 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4504   -0.3598   -0.8190 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9819   -1.2476   -1.7878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -1.1243   -2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -2.6207   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.3488   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -1.2062   -1.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.5663    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.7392    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.7383    1.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6473   -0.0403   -0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    1.4488    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    2.6304    1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    0.9593    1.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0528    0.8585    2.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.8121    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    3.0966    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    1.3892    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    2.2546    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    3.4570   -0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -3.1029    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955   -3.2019   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -2.1380   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -1.6645    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -1.2107    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4899   -2.8824    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1530    0.3497   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429    2.6982   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    4.4920   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -1.1904    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -1.2813   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    0.1698    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -1.5197    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -1.7795    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.0521    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    0.7088   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -0.8732   -3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -2.0946   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -0.3034   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -3.2332   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.8106   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -3.0307   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -1.9953   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    2.7306    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307    1.4849    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    1.7186    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    3.2315   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 10  4  1  0
 31 12  1  0
 32  9  1  0
 27 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  1
 15 49  1  6
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 23 57  1  0
 23 58  1  0
 28 59  1  0
 30 60  1  0
M  END
Download

PDB for HMDB0015152 (Minocycline)

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      20.834 -17.828   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.501 -18.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.501 -20.138   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.834 -20.908   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.168 -20.138   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.168 -18.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.502 -17.828   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.502 -20.908   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.835 -20.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.835 -18.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.169 -17.828   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.169 -20.908   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.503 -20.138   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.503 -18.598   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.836 -17.828   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.836 -20.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.170 -20.138   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.170 -18.598   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      20.834 -16.288   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      28.836 -16.288   0.000  0.00  0.00           N+0
HETATM   21  H   UNK     0      27.503 -17.058   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      24.835 -17.058   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      27.503 -21.678   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.168 -15.518   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.501 -15.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.170 -15.518   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.503 -15.518   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      31.504 -17.828   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.834 -22.448   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      23.502 -22.448   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      26.169 -22.448   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      28.836 -22.448   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      31.504 -20.908   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      31.504 -22.448   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      32.837 -20.138   0.000  0.00  0.00           N+0
CONECT    1    2    6   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   30                                                  
CONECT    9    8   10   12                                                  
CONECT   10    7   11    9   22                                             
CONECT   11   10   14                                                       
CONECT   12    9   13   31                                                  
CONECT   13   12   14   16   23                                             
CONECT   14   11   15   13   21                                             
CONECT   15   14   18   20                                                  
CONECT   16   13   17   32                                                  
CONECT   17   16   18   33                                                  
CONECT   18   17   15   28                                                  
CONECT   19    1   24   25                                                  
CONECT   20   15   26   27                                                  
CONECT   21   14                                                            
CONECT   22   10                                                            
CONECT   23   13                                                            
CONECT   24   19                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   20                                                            
CONECT   28   18                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31   12                                                            
CONECT   32   16                                                            
CONECT   33   17   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END
Download

3D PDB for HMDB0015152 (Minocycline)

COMPND    HMDB0015152
HETATM    1  C1  UNL     1      -3.825  -2.491  -0.486  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.389  -1.433   0.323  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.233  -1.812   1.454  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.130  -0.070   0.027  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.148   0.758  -0.384  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.924   2.072  -0.678  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.614   2.568  -0.550  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.453   3.877  -0.856  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.584   1.756  -0.139  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.806   0.432   0.155  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.774  -0.523   0.549  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.508   0.051   1.049  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.617  -0.973   0.849  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.953  -0.433   0.583  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.450  -0.360  -0.819  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.982  -1.248  -1.788  1.00  0.00           N  
HETATM   17  C14 UNL     1       0.608  -1.124  -2.152  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.331  -2.621  -1.620  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.962  -0.349  -0.732  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.768  -1.206  -1.426  1.00  0.00           O  
HETATM   21  C17 UNL     1       4.443   0.566   0.077  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.874   0.739   0.298  1.00  0.00           C  
HETATM   23  N3  UNL     1       6.358   1.738   1.178  1.00  0.00           N  
HETATM   24  O3  UNL     1       6.647  -0.040  -0.331  1.00  0.00           O  
HETATM   25  C19 UNL     1       3.493   1.449   0.793  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.817   2.630   1.062  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.156   0.959   1.202  1.00  0.00           C  
HETATM   28  O5  UNL     1       2.053   0.859   2.594  1.00  0.00           O  
HETATM   29  C21 UNL     1       1.082   1.812   0.642  1.00  0.00           C  
HETATM   30  O6  UNL     1       1.323   3.097   0.163  1.00  0.00           O  
HETATM   31  C22 UNL     1      -0.168   1.389   0.571  1.00  0.00           C  
HETATM   32  C23 UNL     1      -1.228   2.255   0.069  1.00  0.00           C  
HETATM   33  O7  UNL     1      -0.962   3.457  -0.189  1.00  0.00           O  
HETATM   34  H1  UNL     1      -3.068  -3.103   0.042  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.696  -3.202  -0.659  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.446  -2.138  -1.469  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.697  -1.664   2.426  1.00  0.00           H  
HETATM   38  H5  UNL     1      -6.164  -1.211   1.422  1.00  0.00           H  
HETATM   39  H6  UNL     1      -5.490  -2.882   1.402  1.00  0.00           H  
HETATM   40  H7  UNL     1      -6.153   0.350  -0.475  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.743   2.698  -0.999  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.726   4.492  -0.875  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.186  -1.190   1.375  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.589  -1.281  -0.276  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.636   0.170   2.175  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.674  -1.520   1.850  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.289  -1.780   0.163  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.733  -1.052   1.180  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.247   0.709  -1.201  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.611  -0.873  -3.276  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.050  -2.095  -2.143  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.047  -0.303  -1.717  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.407  -3.233  -1.669  1.00  0.00           H  
HETATM   54  H21 UNL     1       2.734  -2.811  -0.581  1.00  0.00           H  
HETATM   55  H22 UNL     1       3.004  -3.031  -2.394  1.00  0.00           H  
HETATM   56  H23 UNL     1       5.178  -1.995  -0.945  1.00  0.00           H  
HETATM   57  H24 UNL     1       6.453   2.731   0.888  1.00  0.00           H  
HETATM   58  H25 UNL     1       6.631   1.485   2.146  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.671   1.719   2.905  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.692   3.231  -0.785  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4
CONECT    3   37   38   39
CONECT    4    5    5   10
CONECT    5    6   40
CONECT    6    7    7   41
CONECT    7    8    9
CONECT    8   42
CONECT    9   10   10   32
CONECT   10   11
CONECT   11   12   43   44
CONECT   12   13   31   45
CONECT   13   14   46   47
CONECT   14   15   27   48
CONECT   15   16   19   49
CONECT   16   17   18
CONECT   17   50   51   52
CONECT   18   53   54   55
CONECT   19   20   21   21
CONECT   20   56
CONECT   21   22   25
CONECT   22   23   24   24
CONECT   23   57   58
CONECT   25   26   26   27
CONECT   27   28   29
CONECT   28   59
CONECT   29   30   31   31
CONECT   30   60
CONECT   31   32
CONECT   32   33   33
END
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SMILES for HMDB0015152 (Minocycline)

[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2
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INCHI for HMDB0015152 (Minocycline)

InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(4S,4AS,5ar,12as)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamideChEBI
7-Dimethylamino-6-demethyl-6-deoxytetracyclineChEBI
MinociclinaChEBI
MinociclinumChEBI
MinomycinChEBI
MINOKegg
Chemical FormulaC23H27N3O7
Average Molecular Weight457.4764
Monoisotopic Molecular Weight457.184900233
IUPAC Name(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Traditional Nameminocycline
CAS Registry Number10118-90-8
SMILES
[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2
InChI Identifier
InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
InChI KeyDYKFCLLONBREIL-KVUCHLLUSA-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
  • Naphthacene
  • Tetracene
  • Anthracene carboxylic acid or derivatives
  • Tetralin
  • Tertiary aliphatic/aromatic amine
  • Aryl ketone
  • Dialkylarylamine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexenone
  • Aralkylamine
  • Benzenoid
  • Vinylogous acid
  • Tertiary alcohol
  • Tertiary aliphatic amine
  • Amino acid or derivatives
  • Tertiary amine
  • Carboxamide group
  • Primary carboxylic acid amide
  • Ketone
  • Polyol
  • Carboxylic acid derivative
  • Enol
  • Amine
  • Alcohol
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.07 g/LNot Available
LogP0.5Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.07 g/LALOGPS
logP-0.03ALOGPS
logP-3.3ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)8.25ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area164.63 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity122.54 m³·mol⁻¹ChemAxon
Polarizability45.9 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-233.11130932474
DeepCCS[M+Na]+208.24330932474
AllCCS[M+H]+205.532859911
AllCCS[M+H-H2O]+203.432859911
AllCCS[M+NH4]+207.432859911
AllCCS[M+Na]+208.032859911
AllCCS[M-H]-209.532859911
AllCCS[M+Na-2H]-210.432859911
AllCCS[M+HCOO]-211.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Minocycline[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C24380.7Standard polar33892256
Minocycline[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C23597.5Standard non polar33892256
Minocycline[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C24010.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Minocycline,1TMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O3727.5Semi standard non polar33892256
Minocycline,1TMS,isomer #2CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3667.0Semi standard non polar33892256
Minocycline,1TMS,isomer #3CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3762.6Semi standard non polar33892256
Minocycline,1TMS,isomer #4CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O3708.8Semi standard non polar33892256
Minocycline,1TMS,isomer #5CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O3730.1Semi standard non polar33892256
Minocycline,2TMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O3611.5Semi standard non polar33892256
Minocycline,2TMS,isomer #10CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O3571.1Semi standard non polar33892256
Minocycline,2TMS,isomer #11CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O3663.5Semi standard non polar33892256
Minocycline,2TMS,isomer #2CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3629.6Semi standard non polar33892256
Minocycline,2TMS,isomer #3CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3596.7Semi standard non polar33892256
Minocycline,2TMS,isomer #4CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O3646.1Semi standard non polar33892256
Minocycline,2TMS,isomer #5CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3562.2Semi standard non polar33892256
Minocycline,2TMS,isomer #6CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3596.3Semi standard non polar33892256
Minocycline,2TMS,isomer #7CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3555.4Semi standard non polar33892256
Minocycline,2TMS,isomer #8CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3624.9Semi standard non polar33892256
Minocycline,2TMS,isomer #9CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3632.1Semi standard non polar33892256
Minocycline,3TMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3594.6Semi standard non polar33892256
Minocycline,3TMS,isomer #10CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3552.7Semi standard non polar33892256
Minocycline,3TMS,isomer #11CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3527.6Semi standard non polar33892256
Minocycline,3TMS,isomer #12CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3556.4Semi standard non polar33892256
Minocycline,3TMS,isomer #13CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3601.5Semi standard non polar33892256
Minocycline,3TMS,isomer #14CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O3555.7Semi standard non polar33892256
Minocycline,3TMS,isomer #2CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3558.2Semi standard non polar33892256
Minocycline,3TMS,isomer #3CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O3578.4Semi standard non polar33892256
Minocycline,3TMS,isomer #4CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3583.2Semi standard non polar33892256
Minocycline,3TMS,isomer #5CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3609.2Semi standard non polar33892256
Minocycline,3TMS,isomer #6CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3563.6Semi standard non polar33892256
Minocycline,3TMS,isomer #7CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O3613.7Semi standard non polar33892256
Minocycline,3TMS,isomer #8CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3545.8Semi standard non polar33892256
Minocycline,3TMS,isomer #9CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3497.3Semi standard non polar33892256
Minocycline,4TMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3572.4Semi standard non polar33892256
Minocycline,4TMS,isomer #10CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3548.2Semi standard non polar33892256
Minocycline,4TMS,isomer #11CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3562.5Semi standard non polar33892256
Minocycline,4TMS,isomer #2CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3588.7Semi standard non polar33892256
Minocycline,4TMS,isomer #3CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3545.1Semi standard non polar33892256
Minocycline,4TMS,isomer #4CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O3587.5Semi standard non polar33892256
Minocycline,4TMS,isomer #5CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3585.5Semi standard non polar33892256
Minocycline,4TMS,isomer #6CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3610.5Semi standard non polar33892256
Minocycline,4TMS,isomer #7CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3561.7Semi standard non polar33892256
Minocycline,4TMS,isomer #8CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3526.7Semi standard non polar33892256
Minocycline,4TMS,isomer #9CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3518.1Semi standard non polar33892256
Minocycline,5TMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3582.1Semi standard non polar33892256
Minocycline,5TMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3737.1Standard non polar33892256
Minocycline,5TMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4055.7Standard polar33892256
Minocycline,5TMS,isomer #2CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3612.8Semi standard non polar33892256
Minocycline,5TMS,isomer #2CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O3670.0Standard non polar33892256
Minocycline,5TMS,isomer #2CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4119.5Standard polar33892256
Minocycline,5TMS,isomer #3CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3590.1Semi standard non polar33892256
Minocycline,5TMS,isomer #3CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O3668.0Standard non polar33892256
Minocycline,5TMS,isomer #3CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4157.7Standard polar33892256
Minocycline,5TMS,isomer #4CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3597.3Semi standard non polar33892256
Minocycline,5TMS,isomer #4CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3697.9Standard non polar33892256
Minocycline,5TMS,isomer #4CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4122.5Standard polar33892256
Minocycline,5TMS,isomer #5CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3561.2Semi standard non polar33892256
Minocycline,5TMS,isomer #5CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3741.2Standard non polar33892256
Minocycline,5TMS,isomer #5CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4063.5Standard polar33892256
Minocycline,6TMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3635.3Semi standard non polar33892256
Minocycline,6TMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3667.4Standard non polar33892256
Minocycline,6TMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O3942.8Standard polar33892256
Minocycline,1TBDMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O3970.5Semi standard non polar33892256
Minocycline,1TBDMS,isomer #2CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O3961.8Semi standard non polar33892256
Minocycline,1TBDMS,isomer #3CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O3986.2Semi standard non polar33892256
Minocycline,1TBDMS,isomer #4CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O3993.4Semi standard non polar33892256
Minocycline,1TBDMS,isomer #5CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4012.6Semi standard non polar33892256
Minocycline,2TBDMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4101.7Semi standard non polar33892256
Minocycline,2TBDMS,isomer #10CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4050.4Semi standard non polar33892256
Minocycline,2TBDMS,isomer #11CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4093.3Semi standard non polar33892256
Minocycline,2TBDMS,isomer #2CN(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4075.7Semi standard non polar33892256
Minocycline,2TBDMS,isomer #3CN(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4103.1Semi standard non polar33892256
Minocycline,2TBDMS,isomer #4CN(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4097.4Semi standard non polar33892256
Minocycline,2TBDMS,isomer #5CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4069.1Semi standard non polar33892256
Minocycline,2TBDMS,isomer #6CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4062.4Semi standard non polar33892256
Minocycline,2TBDMS,isomer #7CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4030.5Semi standard non polar33892256
Minocycline,2TBDMS,isomer #8CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4095.3Semi standard non polar33892256
Minocycline,2TBDMS,isomer #9CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4074.3Semi standard non polar33892256
Minocycline,3TBDMS,isomer #1CN(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4220.6Semi standard non polar33892256
Minocycline,3TBDMS,isomer #10CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4131.8Semi standard non polar33892256
Minocycline,3TBDMS,isomer #11CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4152.5Semi standard non polar33892256
Minocycline,3TBDMS,isomer #12CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4151.7Semi standard non polar33892256
Minocycline,3TBDMS,isomer #13CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4204.9Semi standard non polar33892256
Minocycline,3TBDMS,isomer #14CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4176.8Semi standard non polar33892256
Minocycline,3TBDMS,isomer #2CN(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4227.0Semi standard non polar33892256
Minocycline,3TBDMS,isomer #3CN(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4188.6Semi standard non polar33892256
Minocycline,3TBDMS,isomer #4CN(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4215.1Semi standard non polar33892256
Minocycline,3TBDMS,isomer #5CN(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4200.1Semi standard non polar33892256
Minocycline,3TBDMS,isomer #6CN(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4170.9Semi standard non polar33892256
Minocycline,3TBDMS,isomer #7CN(C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4234.3Semi standard non polar33892256
Minocycline,3TBDMS,isomer #8CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4198.4Semi standard non polar33892256
Minocycline,3TBDMS,isomer #9CN(C)C1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4095.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-5198300000-09d1a0f95ca289894a542017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (3 TMS) - 70eV, Positivesplash10-0ab9-4101926000-ecf9ee87bcf7587066ca2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (TMS_3_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (TMS_4_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (TMS_4_5) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (TMS_4_8) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (TBDMS_3_4) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (TBDMS_3_8) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS (TBDMS_3_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Minocycline GC-MS ("Minocycline,2TMS,#6" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , negative-QTOFsplash10-0a4i-0001900000-6e678a7f126753a02d032017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , negative-QTOFsplash10-00dr-0139100000-ff75a26ae387147257db2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , negative-QTOFsplash10-000i-0293000000-c2ff616578522f961ba62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , negative-QTOFsplash10-000i-0390000000-d52131f98ad1d88e178c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , negative-QTOFsplash10-0fki-1690000000-e5a98a7122d0379c17ce2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , negative-QTOFsplash10-00dr-1980000000-8e1add1bcba675eab9192017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , negative-QTOFsplash10-00di-2940000000-5fb719a03faa19bc3ece2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , negative-QTOFsplash10-014i-6920000000-fb4c9cde9587edd4015e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , negative-QTOFsplash10-014i-9300000000-6299955440e9be1951282017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QQ , negative-QTOFsplash10-0a4i-0000900000-6f7513e3aaa9e86725ec2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QQ , negative-QTOFsplash10-0a4i-0011900000-ed3a433871dc9cea2d9f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QQ , negative-QTOFsplash10-00dr-0559300000-4e1a4ba6692c21980cae2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QQ , negative-QTOFsplash10-00dr-0696000000-f57972687a1b0ffe94112017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QQ , negative-QTOFsplash10-000i-1491000000-1847e0c78206ea2f84c32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , positive-QTOFsplash10-0a4l-0000900000-ae91ec031bca8b95216e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , positive-QTOFsplash10-0006-0001900000-0bc6e4a0b16f4acd3d1d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , positive-QTOFsplash10-0uei-1149100000-2ea03125f37fabe569992017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , positive-QTOFsplash10-001r-1192000000-476045d8accb26d18bb42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Minocycline LC-ESI-QFT , positive-QTOFsplash10-015i-1390000000-f6a75360809f9018052a2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Minocycline 10V, Positive-QTOFsplash10-0a4l-0000900000-24f0aa03e70485995bfe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Minocycline 20V, Positive-QTOFsplash10-006x-0011900000-d0312060b105b95120e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Minocycline 40V, Positive-QTOFsplash10-0fi1-1349400000-c2d44f2b203b8c8a0d992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Minocycline 10V, Negative-QTOFsplash10-0a4i-0001900000-d44b457b4826431b60bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Minocycline 20V, Negative-QTOFsplash10-03di-0006900000-d21619964135e5793a972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Minocycline 40V, Negative-QTOFsplash10-000f-8049000000-c546414319e04333465d2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01017 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01017 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01017
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00018686
Chemspider ID16735907
KEGG Compound IDC07225
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMinocycline
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDMIY
ChEBI ID50694
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Song Y, Wei EQ, Zhang WP, Zhang L, Liu JR, Chen Z: Minocycline protects PC12 cells from ischemic-like injury and inhibits 5-lipoxygenase activation. Neuroreport. 2004 Oct 5;15(14):2181-4. [PubMed:15371729 ]
  2. Chen M, Ona VO, Li M, Ferrante RJ, Fink KB, Zhu S, Bian J, Guo L, Farrell LA, Hersch SM, Hobbs W, Vonsattel JP, Cha JH, Friedlander RM: Minocycline inhibits caspase-1 and caspase-3 expression and delays mortality in a transgenic mouse model of Huntington disease. Nat Med. 2000 Jul;6(7):797-801. [PubMed:10888929 ]
  3. Gough A, Chapman S, Wagstaff K, Emery P, Elias E: Minocycline induced autoimmune hepatitis and systemic lupus erythematosus-like syndrome. BMJ. 1996 Jan 20;312(7024):169-72. [PubMed:8563540 ]
  4. Tikka TM, Koistinaho JE: Minocycline provides neuroprotection against N-methyl-D-aspartate neurotoxicity by inhibiting microglia. J Immunol. 2001 Jun 15;166(12):7527-33. [PubMed:11390507 ]
  5. Nirmalananthan N, Greensmith L: Amyotrophic lateral sclerosis: recent advances and future therapies. Curr Opin Neurol. 2005 Dec;18(6):712-9. [PubMed:16280684 ]
  6. Wikipedia [Link]
  7. MEDSAFE [Link]

Enzymes

Enzyme Details
1. Arachidonate 5-lipoxygenase
General function:
Involved in metal ion binding
Specific function:
Catalyzes the first step in leukotriene biosynthesis, and thereby plays a role in inflammatory processes.
Gene Name:
ALOX5
Uniprot ID:
P09917
Molecular weight:
77982.595
References
  1. Song Y, Wei EQ, Zhang WP, Zhang L, Liu JR, Chen Z: Minocycline protects PC12 cells from ischemic-like injury and inhibits 5-lipoxygenase activation. Neuroreport. 2004 Oct 5;15(14):2181-4. [PubMed:15371729 ]
  2. Song Y, Wei EQ, Zhang WP, Ge QF, Liu JR, Wang ML, Huang XJ, Hu X, Chen Z: Minocycline protects PC12 cells against NMDA-induced injury via inhibiting 5-lipoxygenase activation. Brain Res. 2006 Apr 26;1085(1):57-67. Epub 2006 Mar 30. [PubMed:16574083 ]
  3. Chu LS, Fang SH, Zhou Y, Yu GL, Wang ML, Zhang WP, Wei EQ: Minocycline inhibits 5-lipoxygenase activation and brain inflammation after focal cerebral ischemia in rats. Acta Pharmacol Sin. 2007 Jun;28(6):763-72. [PubMed:17506934 ]
Enzyme Details
2. Cytochrome c
General function:
Involved in iron ion binding
Specific function:
Plays a role in apoptosis. Suppression of the anti- apoptotic members or activation of the pro-apoptotic members of the Bcl-2 family leads to altered mitochondrial membrane permeability resulting in release of cytochrome c into the cytosol. Binding of cytochrome c to Apaf-1 triggers the activation of caspase-9, which then accelerates apoptosis by activating other caspases
Gene Name:
CYCS
Uniprot ID:
P99999
Molecular weight:
11748.7
References
  1. Zhu S, Stavrovskaya IG, Drozda M, Kim BY, Ona V, Li M, Sarang S, Liu AS, Hartley DM, Wu DC, Gullans S, Ferrante RJ, Przedborski S, Kristal BS, Friedlander RM: Minocycline inhibits cytochrome c release and delays progression of amyotrophic lateral sclerosis in mice. Nature. 2002 May 2;417(6884):74-8. [PubMed:11986668 ]
  2. Matsuki S, Iuchi Y, Ikeda Y, Sasagawa I, Tomita Y, Fujii J: Suppression of cytochrome c release and apoptosis in testes with heat stress by minocycline. Biochem Biophys Res Commun. 2003 Dec 19;312(3):843-9. [PubMed:14680842 ]
  3. Chu HC, Lin YL, Sytwu HK, Lin SH, Liao CL, Chao YC: Effects of minocycline on Fas-mediated fulminant hepatitis in mice. Br J Pharmacol. 2005 Jan;144(2):275-82. [PubMed:15665864 ]
  4. Heo K, Cho YJ, Cho KJ, Kim HW, Kim HJ, Shin HY, Lee BI, Kim GW: Minocycline inhibits caspase-dependent and -independent cell death pathways and is neuroprotective against hippocampal damage after treatment with kainic acid in mice. Neurosci Lett. 2006 May 8;398(3):195-200. Epub 2006 Feb 15. [PubMed:16469440 ]
  5. Mansson R, Hansson MJ, Morota S, Uchino H, Ekdahl CT, Elmer E: Re-evaluation of mitochondrial permeability transition as a primary neuroprotective target of minocycline. Neurobiol Dis. 2007 Jan;25(1):198-205. Epub 2006 Oct 24. [PubMed:17067803 ]
  6. Kim HS, Suh YH: Minocycline and neurodegenerative diseases. Behav Brain Res. 2009 Jan 23;196(2):168-79. doi: 10.1016/j.bbr.2008.09.040. Epub 2008 Oct 11. [PubMed:18977395 ]
Enzyme Details
3. Interleukin-1 beta
General function:
Involved in growth factor activity
Specific function:
Produced by activated macrophages, IL-1 stimulates thymocyte proliferation by inducing IL-2 release, B-cell maturation and proliferation, and fibroblast growth factor activity. IL-1 proteins are involved in the inflammatory response, being identified as endogenous pyrogens, and are reported to stimulate the release of prostaglandin and collagenase from synovial cells
Gene Name:
IL1B
Uniprot ID:
P01584
Molecular weight:
30747.7
References
  1. Sadowski T, Steinmeyer J: Minocycline inhibits the production of inducible nitric oxide synthase in articular chondrocytes. J Rheumatol. 2001 Feb;28(2):336-40. [PubMed:11246672 ]
  2. Oringer RJ, Al-Shammari KF, Aldredge WA, Iacono VJ, Eber RM, Wang HL, Berwald B, Nejat R, Giannobile WV: Effect of locally delivered minocycline microspheres on markers of bone resorption. J Periodontol. 2002 Aug;73(8):835-42. [PubMed:12211491 ]
  3. Amin AR, Attur MG, Thakker GD, Patel PD, Vyas PR, Patel RN, Patel IR, Abramson SB: A novel mechanism of action of tetracyclines: effects on nitric oxide synthases. Proc Natl Acad Sci U S A. 1996 Nov 26;93(24):14014-9. [PubMed:8943052 ]
  4. Steinmeyer J, Daufeldt S, Taiwo YO: Pharmacological effect of tetracyclines on proteoglycanases from interleukin-1-treated articular cartilage. Biochem Pharmacol. 1998 Jan 1;55(1):93-100. [PubMed:9413935 ]
Enzyme Details
4. Matrix metalloproteinase-9
General function:
Involved in metalloendopeptidase activity
Specific function:
May play an essential role in local proteolysis of the extracellular matrix and in leukocyte migration. Could play a role in bone osteoclastic resorption. Cleaves KiSS1 at a Gly-|-Leu bond. Cleaves type IV and type V collagen into large C-terminal three quarter fragments and shorter N-terminal one quarter fragments. Degrades fibronectin but not laminin or Pz-peptide
Gene Name:
MMP9
Uniprot ID:
P14780
Molecular weight:
78457.5
References
  1. Brundula V, Rewcastle NB, Metz LM, Bernard CC, Yong VW: Targeting leukocyte MMPs and transmigration: minocycline as a potential therapy for multiple sclerosis. Brain. 2002 Jun;125(Pt 6):1297-308. [PubMed:12023318 ]
  2. Sutton TA, Kelly KJ, Mang HE, Plotkin Z, Sandoval RM, Dagher PC: Minocycline reduces renal microvascular leakage in a rat model of ischemic renal injury. Am J Physiol Renal Physiol. 2005 Jan;288(1):F91-7. Epub 2004 Sep 7. [PubMed:15353401 ]
  3. Koistinaho M, Malm TM, Kettunen MI, Goldsteins G, Starckx S, Kauppinen RA, Opdenakker G, Koistinaho J: Minocycline protects against permanent cerebral ischemia in wild type but not in matrix metalloprotease-9-deficient mice. J Cereb Blood Flow Metab. 2005 Apr;25(4):460-7. [PubMed:15674236 ]
  4. Lee CZ, Yao JS, Huang Y, Zhai W, Liu W, Guglielmo BJ, Lin E, Yang GY, Young WL: Dose-response effect of tetracyclines on cerebral matrix metalloproteinase-9 after vascular endothelial growth factor hyperstimulation. J Cereb Blood Flow Metab. 2006 Sep;26(9):1157-64. Epub 2006 Jan 4. [PubMed:16395286 ]
  5. Machado LS, Kozak A, Ergul A, Hess DC, Borlongan CV, Fagan SC: Delayed minocycline inhibits ischemia-activated matrix metalloproteinases 2 and 9 after experimental stroke. BMC Neurosci. 2006 Jul 17;7:56. [PubMed:16846501 ]
Enzyme Details
5. Vascular endothelial growth factor A
General function:
Involved in growth factor activity
Specific function:
Growth factor active in angiogenesis, vasculogenesis and endothelial cell growth. Induces endothelial cell proliferation, promotes cell migration, inhibits apoptosis and induces permeabilization of blood vessels. Binds to the FLT1/VEGFR1 and KDR/VEGFR2 receptors, heparan sulfate and heparin. NRP1/Neuropilin-1 binds isoforms VEGF-165 and VEGF-145. Isoform VEGF165B binds to KDR but does not activate downstream signaling pathways, does not activate angiogenesis and inhibits tumor growth
Gene Name:
VEGFA
Uniprot ID:
P15692
Molecular weight:
27042.2
References
  1. Sasamura H, Takahashi A, Miyao N, Yanase M, Masumori N, Kitamura H, Itoh N, Tsukamoto T: Inhibitory effect on expression of angiogenic factors by antiangiogenic agents in renal cell carcinoma. Br J Cancer. 2002 Mar 4;86(5):768-73. [PubMed:11875741 ]
  2. Yao JS, Chen Y, Zhai W, Xu K, Young WL, Yang GY: Minocycline exerts multiple inhibitory effects on vascular endothelial growth factor-induced smooth muscle cell migration: the role of ERK1/2, PI3K, and matrix metalloproteinases. Circ Res. 2004 Aug 20;95(4):364-71. Epub 2004 Jul 15. [PubMed:15256478 ]
  3. Rocchetti R, Talevi S, Margiotta C, Calza R, Corallini A, Possati L: Antiangiogenic drugs for chemotherapy of bladder tumours. Chemotherapy. 2005 Oct;51(6):291-9. Epub 2005 Oct 13. [PubMed:16224178 ]
Enzyme Details
6. Caspase-1
General function:
Involved in protein binding
Specific function:
Thiol protease that cleaves IL-1 beta between an Asp and an Ala, releasing the mature cytokine which is involved in a variety of inflammatory processes. Important for defense against pathogens. Cleaves and activates sterol regulatory element binding proteins (SREBPs). Can also promote apoptosis
Gene Name:
CASP1
Uniprot ID:
P29466
Molecular weight:
45158.2
References
  1. Chen M, Ona VO, Li M, Ferrante RJ, Fink KB, Zhu S, Bian J, Guo L, Farrell LA, Hersch SM, Hobbs W, Vonsattel JP, Cha JH, Friedlander RM: Minocycline inhibits caspase-1 and caspase-3 expression and delays mortality in a transgenic mouse model of Huntington disease. Nat Med. 2000 Jul;6(7):797-801. [PubMed:10888929 ]
  2. Sanchez Mejia RO, Ona VO, Li M, Friedlander RM: Minocycline reduces traumatic brain injury-mediated caspase-1 activation, tissue damage, and neurological dysfunction. Neurosurgery. 2001 Jun;48(6):1393-9; discussion 1399-401. [PubMed:11383749 ]
  3. Vincent JA, Mohr S: Inhibition of caspase-1/interleukin-1beta signaling prevents degeneration of retinal capillaries in diabetes and galactosemia. Diabetes. 2007 Jan;56(1):224-30. [PubMed:17192486 ]
  4. Kim HS, Suh YH: Minocycline and neurodegenerative diseases. Behav Brain Res. 2009 Jan 23;196(2):168-79. doi: 10.1016/j.bbr.2008.09.040. Epub 2008 Oct 11. [PubMed:18977395 ]

Transporters

Enzyme Details
1. Solute carrier family 22 member 11
General function:
Involved in transporter activity
Specific function:
Mediates saturable uptake of estrone sulfate, dehydroepiandrosterone sulfate and related compounds
Gene Name:
SLC22A11
Uniprot ID:
Q9NSA0
Molecular weight:
59970.9
References
  1. Babu E, Takeda M, Narikawa S, Kobayashi Y, Yamamoto T, Cha SH, Sekine T, Sakthisekaran D, Endou H: Human organic anion transporters mediate the transport of tetracycline. Jpn J Pharmacol. 2002 Jan;88(1):69-76. [PubMed:11855680 ]
Enzyme Details
2. Solute carrier family 22 member 6
General function:
Involved in ion transmembrane transporter activity
Specific function:
Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of 2,3-dimercapto-1-propanesulfonic acid (DMPS). Mediates the sodium-independent uptake of p- aminohippurate (PAH), ochratoxin (OTA), acyclovir (ACV), 3'-azido- 3-'deoxythymidine (AZT), cimetidine (CMD), 2,4-dichloro- phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS) and 3-carboxy-4-methyl-5-propyl-2- furanpropionate (CMPF), cidofovir, adefovir, 9-(2- phosphonylmethoxyethyl) guanine (PMEG), 9-(2- phosphonylmethoxyethyl) diaminopurine (PMEDAP) and edaravone sulfate. PAH uptake is inhibited by p- chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), sulindac, diclofenac, carprofen, glutarate and okadaic acid. PAH uptake is inhibited by benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, furosemide, indomethacin, bumetamide, losartan, probenecid, phenol red, urate, and alpha-ketoglutarate
Gene Name:
SLC22A6
Uniprot ID:
Q4U2R8
Molecular weight:
61815.8
References
  1. Babu E, Takeda M, Narikawa S, Kobayashi Y, Yamamoto T, Cha SH, Sekine T, Sakthisekaran D, Endou H: Human organic anion transporters mediate the transport of tetracycline. Jpn J Pharmacol. 2002 Jan;88(1):69-76. [PubMed:11855680 ]
Enzyme Details
3. Solute carrier family 22 member 7
General function:
Involved in transmembrane transport
Specific function:
Mediates sodium-independent multispecific organic anion transport. Transport of prostaglandin E2, prostaglandin F2, tetracycline, bumetanide, estrone sulfate, glutarate, dehydroepiandrosterone sulfate, allopurinol, 5-fluorouracil, paclitaxel, L-ascorbic acid, salicylate, ethotrexate, and alpha- ketoglutarate
Gene Name:
SLC22A7
Uniprot ID:
Q9Y694
Molecular weight:
60025.0
References
  1. Babu E, Takeda M, Narikawa S, Kobayashi Y, Yamamoto T, Cha SH, Sekine T, Sakthisekaran D, Endou H: Human organic anion transporters mediate the transport of tetracycline. Jpn J Pharmacol. 2002 Jan;88(1):69-76. [PubMed:11855680 ]