Marvin  09240812232D          

 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
> <ID>
CHEBI:50694

> <NAME>
minocycline

> <DEFINITION>
A tetracycline analogue having a dimethylamino group at position 7 and lacking the methyl and hydroxy groups at position 5.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44053; CHEBI:6939

> <SYNONYM>
minomycin; Minocycline; 7-Dimethylamino-6-demethyl-6-deoxytetracycline; (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

> <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

> <INN>
minocycline; minociclinum; minociclina

> <FORMULA>
C23H27N3O7

> <MASS>
457.47650

> <MONOISOTOPIC_MASS>
457.18490

> <CHARGE>
0

> <SMILES>
[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C

> <INCHI>
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

> <INCHIKEY>
DYKFCLLONBREIL-KVUCHLLUSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3077644

> <CAS_REGISTRY_NUMBER>
10118-90-8

> <REAXYS_REGISTRY_NUMBER>
3077644

> <CHEMIDPLUS>
10118-90-8

> <DRUGBANK_ACCESSION>
DB01017

> <KEGG_COMPOUND_ACCESSION>
C07225

> <KEGG_DRUG_ACCESSION>
D05045

> <KNAPSACK_ACCESSION>
C00018686

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK07000002

> <PDBECHEM_ACCESSION>
MIY

> <PUBMED_CITATION>
22330257; 28709717; 31630007; 31719236; 31733348; 33568043; 34232283; 34636517

$$$$