NP-MRD: Showing NP-Card for Tetracycline (NP0014695)

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Record Information

Version

2.0

Created at

2021-01-05 23:47:57 UTC

Updated at

2021-07-15 17:17:58 UTC

NP-MRD ID

NP0014695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetracycline

Provided By

NPAtlas

Description

Tetracycline is found in Kitasatospora aureofaciens, Paris polyphylla, Streptomyces rimosus and Streptomyces sp. CB01913. Based on a literature review very few articles have been published on (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120053D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242120053D          

 56 59  0  0  0  0            999 V2000
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   -3.4478   -3.2455    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -2.3161    2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -3.7350    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -0.2254    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    1.8368   -3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    3.3126   -2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    1.9977   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -1.4350   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    1.0505   -2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    3.0869   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    2.8668   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842    1.9400    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.5992    3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -1.2345    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -2.1139    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -1.8579    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -0.1414    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -1.4960    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.1863    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    1.1304    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -1.8341    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  4  1  0  0  0  0
 32 13  1  0  0  0  0
 30 17  1  0  0  0  0
 26 20  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  1  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 12 42  1  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  6  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0014695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)[C@]4(O[H])C(O[H])=C(C(=O)N([H])[H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]4([H])C([H])([H])[C@]3([H])[C@](O[H])(C2=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1

> <INCHI_KEY>
NWXMGUDVXFXRIG-WESIUVDSSA-N

> <FORMULA>
C22H24N2O8

> <MOLECULAR_WEIGHT>
444.44

> <EXACT_MASS>
444.153265741

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.12521017822124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-3.823037572541849

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.619650284705394

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.592430821873118

> <JCHEM_PKA_STRONGEST_BASIC>
6.5420115199014575

> <JCHEM_POLAR_SURFACE_AREA>
181.61999999999998

> <JCHEM_REFRACTIVITY>
114.0199

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -3.6897   -2.7077    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -1.9625    1.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -2.8245    2.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -0.7276    1.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6138    0.1494    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    0.3135    1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    0.7746   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980    1.7527   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    2.3681   -2.6683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    2.0139   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    0.4568   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    1.0822   -2.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -0.4988   -0.9707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4517   -1.7003   -1.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -0.0078   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    0.1878   -2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    0.2393   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9754   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    1.5324   -2.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    1.2487   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    2.0219   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772    2.5332   -1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    2.2710    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    1.7429    1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    0.9753    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.7152    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.1010    1.7245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7810   -1.3962    2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    0.5610    2.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.3842    0.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2998    0.0591    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -0.7771    0.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8741   -3.3916   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -2.0995   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -3.3955    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -3.2455    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -2.3161    2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -3.7350    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -0.2254    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    1.8368   -3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    3.3126   -2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    1.9977   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -1.4350   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    1.0505   -2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    3.0869   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    2.8668   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842    1.9400    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.5992    3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -1.2345    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -2.1139    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -1.8579    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -0.1414    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -1.4960    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.1863    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    1.1304    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -1.8341    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32  4  1  0
 32 13  1  0
 30 17  1  0
 26 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  9 40  1  0
  9 41  1  0
 12 42  1  0
 14 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  6
 31 54  1  0
 31 55  1  0
 32 56  1  6
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.690  -2.708   0.242  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.279  -1.962   1.384  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.634  -2.825   2.336  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.628  -0.728   1.136  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.614   0.149   0.420  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.716   0.314   1.004  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.352   0.775  -0.845  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.298   1.753  -1.421  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.038   2.368  -2.668  0.00  0.00           N+0
HETATM   10  O   UNK     0      -5.332   2.014  -0.765  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.248   0.457  -1.479  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.023   1.082  -2.705  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.266  -0.499  -0.971  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.452  -1.700  -1.698  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.079  -0.008  -1.446  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.224   0.188  -2.680  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.183   0.239  -0.548  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.190   0.975  -0.963  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.245   1.532  -2.241  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.318   1.249  -0.082  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.393   2.022  -0.523  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.377   2.533  -1.798  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.461   2.271   0.312  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.443   1.743   1.582  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.364   0.975   2.005  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.282   0.715   1.179  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.186  -0.101   1.724  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.781  -1.396   2.238  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.670   0.561   2.861  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.081  -0.384   0.794  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.300   0.059   1.290  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.299  -0.777   0.483  0.00  0.00           C+0
HETATM   33  H   UNK     0      -2.874  -3.392  -0.071  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.958  -2.099  -0.645  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.545  -3.396   0.512  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.448  -3.245   2.984  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.936  -2.316   3.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.189  -3.735   1.836  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.518  -0.225   2.146  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.308   1.837  -3.532  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.597   3.313  -2.766  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.596   1.998  -2.667  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.322  -1.435  -2.657  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.708   1.050  -2.986  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.129   3.087  -2.138  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.288   2.867  -0.030  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.284   1.940   2.237  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.431   0.599   3.018  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.536  -1.234   3.031  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.989  -2.114   2.555  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.331  -1.858   1.368  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.291  -0.141   3.433  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.006  -1.496   0.595  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.442  -0.186   2.357  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.457   1.130   1.049  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.911  -1.834   0.617  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    2    5   32   39                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   40   41                                                  
CONECT   10    8                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11   42                                                       
CONECT   13   11   14   15   32                                             
CONECT   14   13   43                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   30                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   44                                                       
CONECT   20   18   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   45                                                       
CONECT   23   21   24   46                                                  
CONECT   24   23   25   47                                                  
CONECT   25   24   26   48                                                  
CONECT   26   25   27   20                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27   49   50   51                                             
CONECT   29   27   52                                                       
CONECT   30   27   31   17   53                                             
CONECT   31   30   32   54   55                                             
CONECT   32   31    4   13   56                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   19                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   28                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
   -3.6897   -2.7077    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -1.9625    1.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -2.8245    2.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -0.7276    1.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6138    0.1494    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    0.3135    1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    0.7746   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980    1.7527   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    2.3681   -2.6683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    2.0139   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    0.4568   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    1.0822   -2.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -0.4988   -0.9707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4517   -1.7003   -1.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -0.0078   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    0.1878   -2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    0.2393   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9754   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    1.5324   -2.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    1.2487   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    2.0219   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772    2.5332   -1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    2.2710    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    1.7429    1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    0.9753    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.7152    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.1010    1.7245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7810   -1.3962    2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    0.5610    2.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.3842    0.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2998    0.0591    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -0.7771    0.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8741   -3.3916   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -2.0995   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -3.3955    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -3.2455    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -2.3161    2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -3.7350    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -0.2254    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    1.8368   -3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    3.3126   -2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    1.9977   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -1.4350   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    1.0505   -2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    3.0869   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    2.8668   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842    1.9400    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.5992    3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -1.2345    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -2.1139    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -1.8579    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -0.1414    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -1.4960    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.1863    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    1.1304    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -1.8341    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32  4  1  0
 32 13  1  0
 30 17  1  0
 26 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  9 40  1  0
  9 41  1  0
 12 42  1  0
 14 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  6
 31 54  1  0
 31 55  1  0
 32 56  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4S,4AS,5as,6S,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidate	Generator

Chemical Formula

C₂₂H₂₄N₂O₈

Average Mass

444.4400 Da

Monoisotopic Mass

444.15327 Da

IUPAC Name

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

Traditional Name

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

CAS Registry Number

Not Available

SMILES

CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)C4=C(C=CC=C4O)[C@@]3(C)O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C1=O

InChI Identifier

InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1

InChI Key

NWXMGUDVXFXRIG-WESIUVDSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kitasatospora aureofaciens	LOTUS Database	35616633
Paris polyphylla	LOTUS Database	35616633
Streptomyces rimosus	LOTUS Database	35616633
Streptomyces sp. CB01913	NPAtlas	26335269

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.73	ALOGPS
logP	-3.8	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	6.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	114.02 m³·mol⁻¹	ChemAxon
Polarizability	44.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010761

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

50165654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51580080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tetracycline (NP0014695)

MOL for NP0014695 (Tetracycline)

3D MOL for NP0014695 (Tetracycline)

3D SDF for NP0014695 (Tetracycline)

3D-SDF for NP0014695 (Tetracycline)

PDB for NP0014695 (Tetracycline)

3D PDB for NP0014695 (Tetracycline)

SMILES for NP0014695 (Tetracycline)

INCHI for NP0014695 (Tetracycline)

Structure for NP0014695 (Tetracycline)

3D Structure for NP0014695 (Tetracycline)