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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:32:46 UTC

Update Date

2021-09-26 23:04:11 UTC

HMDB ID

HMDB0251900

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eravacycline

Description

Eravacycline 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. Based on a literature review a significant number of articles have been published on Eravacycline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Eravacycline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Eravacycline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112111332D          

 40 44  0  0  0  0            999 V2000
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 35 39  1  0  0  0  0
 10 40  1  0  0  0  0
M  END

HMDB0251900
     RDKit          3D
Eravacycline
 71 75  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112111332D          

 40 44  0  0  0  0            999 V2000
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  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
 15 29  1  0  0  0  0
 13 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 10 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251900

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1C2CC3CC4=C(F)C=C(NC(=O)CN5CCCC5)C(O)=C4C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)

> <INCHI_KEY>
AKLMFDDQCHURPW-UHFFFAOYSA-N

> <FORMULA>
C27H31FN4O8

> <MOLECULAR_WEIGHT>
558.563

> <EXACT_MASS>
558.212592137

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.61874193287582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-4.2955470610973325

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.2405251515433005

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2989137231884493

> <JCHEM_PKA_STRONGEST_BASIC>
6.7091923407572365

> <JCHEM_POLAR_SURFACE_AREA>
193.73

> <JCHEM_REFRACTIVITY>
143.99259999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251900
     RDKit          3D
Eravacycline
 71 75  0  0  0  0  0  0  0  0999 V2000
   -7.2255    1.2678   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091    1.1747   -0.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280    2.0751   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.2219   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1981   -0.9736    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017   -1.5181    0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7496   -1.0876    1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400   -1.0089    3.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400   -1.1243    4.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9627   -0.8489    2.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -1.2685    2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   -1.3853    3.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -1.3436    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -2.6248    0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -1.1092    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -1.0265    2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.9775    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -0.7595    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -0.6689    1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.6129   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -0.4184   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -0.3214    1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -0.3095   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -0.1117   -0.9421 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    0.0376   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    0.0105   -3.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608    0.2498   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679    0.3090    0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771    0.3368    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    1.7483    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    2.5384    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640    1.6235    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.4025   -2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -0.5964   -2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -0.6871   -4.0921 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -0.7038   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -0.8737   -2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -1.1289   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -0.3508   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016   -0.2690   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4187    2.1580   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5534    0.3837   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8701    1.3213    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    2.3507   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281    3.0309   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    1.7001   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -0.5922   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -2.0581    4.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620   -0.3188    5.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -2.3032    3.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -2.7148   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    0.1894    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -0.3457    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   -0.0885    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362   -0.5227   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715    1.2280   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437   -0.3643   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002    0.1076    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134    2.0416    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127    1.8609   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184    2.8129    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6652    3.4525    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732    2.0125   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    1.5429    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -0.3290   -3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    0.0855   -2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.6843   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -2.2306   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.6899   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -0.7619   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    0.7073    0.4819 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  0
 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  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 23 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40  4  1  0
 40 13  1  0
 38 17  1  0
 36 20  1  0
 32 28  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  9 48  1  0
  9 49  1  0
 12 50  1  0
 14 51  1  0
 19 52  1  0
 22 53  1  0
 24 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 37 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 39 70  1  0
 40 71  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      16.004  -7.700   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      17.338 -11.550   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      18.584 -12.455   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.108 -13.920   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.568 -13.920   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.092 -12.455   0.000  0.00  0.00           C+0
HETATM   40  F   UNK     0      13.337  -3.080   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   22                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15    7   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    5   20   28                                             
CONECT   20   19   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21    4   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20                                                            
CONECT   28   19                                                            
CONECT   29   15                                                            
CONECT   30   13                                                            
CONECT   31   12   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35                                                       
CONECT   40   10                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0251900
HETATM    1  C1  UNL     1      -7.226   1.268  -0.629  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.809   1.175  -0.276  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.028   2.075  -1.105  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.364  -0.222  -0.404  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.198  -0.974   0.562  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.302  -1.518   0.197  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.750  -1.088   1.940  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.740  -1.009   3.033  1.00  0.00           C  
HETATM    9  N2  UNL     1      -6.240  -1.124   4.351  1.00  0.00           N  
HETATM   10  O2  UNL     1      -7.963  -0.849   2.832  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.470  -1.269   2.169  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.969  -1.385   3.451  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.576  -1.344   0.973  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.618  -2.625   0.434  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.154  -1.109   1.399  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.773  -1.027   2.569  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.198  -0.977   0.305  1.00  0.00           C  
HETATM   18  C11 UNL     1       0.078  -0.760   0.575  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.454  -0.669   1.892  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.072  -0.613  -0.469  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.410  -0.418  -0.218  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.884  -0.321   1.043  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.364  -0.310  -1.279  1.00  0.00           C  
HETATM   24  N3  UNL     1       4.720  -0.112  -0.942  1.00  0.00           N  
HETATM   25  C15 UNL     1       5.754   0.038  -1.840  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.634   0.011  -3.070  1.00  0.00           O  
HETATM   27  C16 UNL     1       7.161   0.250  -1.345  1.00  0.00           C  
HETATM   28  N4  UNL     1       7.168   0.309   0.083  1.00  0.00           N  
HETATM   29  C17 UNL     1       8.577   0.337   0.482  1.00  0.00           C  
HETATM   30  C18 UNL     1       9.007   1.748   0.164  1.00  0.00           C  
HETATM   31  C19 UNL     1       7.833   2.538   0.646  1.00  0.00           C  
HETATM   32  C20 UNL     1       6.664   1.624   0.482  1.00  0.00           C  
HETATM   33  C21 UNL     1       2.922  -0.403  -2.555  1.00  0.00           C  
HETATM   34  C22 UNL     1       1.586  -0.596  -2.811  1.00  0.00           C  
HETATM   35  F1  UNL     1       1.162  -0.687  -4.092  1.00  0.00           F  
HETATM   36  C23 UNL     1       0.639  -0.704  -1.761  1.00  0.00           C  
HETATM   37  C24 UNL     1      -0.768  -0.874  -2.143  1.00  0.00           C  
HETATM   38  C25 UNL     1      -1.731  -1.129  -1.053  1.00  0.00           C  
HETATM   39  C26 UNL     1      -3.024  -0.351  -1.240  1.00  0.00           C  
HETATM   40  C27 UNL     1      -3.902  -0.269  -0.028  1.00  0.00           C  
HETATM   41  H1  UNL     1      -7.419   2.158  -1.278  1.00  0.00           H  
HETATM   42  H2  UNL     1      -7.553   0.384  -1.210  1.00  0.00           H  
HETATM   43  H3  UNL     1      -7.870   1.321   0.270  1.00  0.00           H  
HETATM   44  H4  UNL     1      -4.120   2.351  -0.542  1.00  0.00           H  
HETATM   45  H5  UNL     1      -5.628   3.031  -1.146  1.00  0.00           H  
HETATM   46  H6  UNL     1      -4.796   1.700  -2.100  1.00  0.00           H  
HETATM   47  H7  UNL     1      -5.467  -0.592  -1.432  1.00  0.00           H  
HETATM   48  H8  UNL     1      -5.936  -2.058   4.687  1.00  0.00           H  
HETATM   49  H9  UNL     1      -6.162  -0.319   5.000  1.00  0.00           H  
HETATM   50  H10 UNL     1      -3.610  -2.303   3.716  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.274  -2.715  -0.293  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.250   0.189   2.391  1.00  0.00           H  
HETATM   53  H13 UNL     1       2.562  -0.346   1.937  1.00  0.00           H  
HETATM   54  H14 UNL     1       4.990  -0.088   0.109  1.00  0.00           H  
HETATM   55  H15 UNL     1       7.836  -0.523  -1.754  1.00  0.00           H  
HETATM   56  H16 UNL     1       7.471   1.228  -1.759  1.00  0.00           H  
HETATM   57  H17 UNL     1       9.144  -0.364  -0.153  1.00  0.00           H  
HETATM   58  H18 UNL     1       8.700   0.108   1.546  1.00  0.00           H  
HETATM   59  H19 UNL     1       9.913   2.042   0.770  1.00  0.00           H  
HETATM   60  H20 UNL     1       9.213   1.861  -0.919  1.00  0.00           H  
HETATM   61  H21 UNL     1       8.018   2.813   1.710  1.00  0.00           H  
HETATM   62  H22 UNL     1       7.665   3.453   0.033  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.973   2.013  -0.319  1.00  0.00           H  
HETATM   64  H24 UNL     1       6.108   1.543   1.416  1.00  0.00           H  
HETATM   65  H25 UNL     1       3.606  -0.329  -3.426  1.00  0.00           H  
HETATM   66  H26 UNL     1      -1.119   0.085  -2.681  1.00  0.00           H  
HETATM   67  H27 UNL     1      -0.813  -1.684  -2.928  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.042  -2.231  -1.186  1.00  0.00           H  
HETATM   69  H29 UNL     1      -2.722   0.690  -1.560  1.00  0.00           H  
HETATM   70  H30 UNL     1      -3.588  -0.762  -2.124  1.00  0.00           H  
HETATM   71  H31 UNL     1      -3.619   0.707   0.482  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4
CONECT    3   44   45   46
CONECT    4    5   40   47
CONECT    5    6    6    7
CONECT    7    8   11   11
CONECT    8    9   10   10
CONECT    9   48   49
CONECT   11   12   13
CONECT   12   50
CONECT   13   14   15   40
CONECT   14   51
CONECT   15   16   16   17
CONECT   17   18   18   38
CONECT   18   19   20
CONECT   19   52
CONECT   20   21   21   36
CONECT   21   22   23
CONECT   22   53
CONECT   23   24   33   33
CONECT   24   25   54
CONECT   25   26   26   27
CONECT   27   28   55   56
CONECT   28   29   32
CONECT   29   30   57   58
CONECT   30   31   59   60
CONECT   31   32   61   62
CONECT   32   63   64
CONECT   33   34   65
CONECT   34   35   36   36
CONECT   36   37
CONECT   37   38   66   67
CONECT   38   39   68
CONECT   39   40   69   70
CONECT   40   71
END

HMDB0251900
     RDKit          3D
Eravacycline
 71 75  0  0  0  0  0  0  0  0999 V2000
   -7.2255    1.2678   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091    1.1747   -0.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280    2.0751   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.2219   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1981   -0.9736    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017   -1.5181    0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7496   -1.0876    1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400   -1.0089    3.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400   -1.1243    4.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9627   -0.8489    2.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -1.2685    2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   -1.3853    3.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -1.3436    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -2.6248    0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -1.1092    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -1.0265    2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.9775    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -0.7595    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -0.6689    1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.6129   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -0.4184   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -0.3214    1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -0.3095   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -0.1117   -0.9421 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    0.0376   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    0.0105   -3.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608    0.2498   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679    0.3090    0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771    0.3368    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    1.7483    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    2.5384    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640    1.6235    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.4025   -2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -0.5964   -2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -0.6871   -4.0921 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -0.7038   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -0.8737   -2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -1.1289   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -0.3508   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016   -0.2690   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4187    2.1580   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5534    0.3837   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8701    1.3213    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    2.3507   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281    3.0309   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    1.7001   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -0.5922   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -2.0581    4.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620   -0.3188    5.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -2.3032    3.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -2.7148   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    0.1894    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -0.3457    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   -0.0885    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362   -0.5227   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715    1.2280   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437   -0.3643   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002    0.1076    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134    2.0416    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127    1.8609   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184    2.8129    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6652    3.4525    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732    2.0125   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    1.5429    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -0.3290   -3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    0.0855   -2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.6843   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -2.2306   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.6899   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -0.7619   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    0.7073    0.4819 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  0
 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  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 23 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40  4  1  0
 40 13  1  0
 38 17  1  0
 36 20  1  0
 32 28  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  9 48  1  0
  9 49  1  0
 12 50  1  0
 14 51  1  0
 19 52  1  0
 22 53  1  0
 24 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 37 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 39 70  1  0
 40 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁FN₄O₈

Average Molecular Weight

558.563

Monoisotopic Molecular Weight

558.212592137

IUPAC Name

4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

Traditional Name

4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

CAS Registry Number

Not Available

SMILES

CN(C)C1C2CC3CC4=C(F)C=C(NC(=O)CN5CCCC5)C(O)=C4C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O

InChI Identifier

InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)

InChI Key

AKLMFDDQCHURPW-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
Anthracene carboxylic acid or derivatives
Alpha-amino acid amide
1-naphthol
Naphthalene
Alpha-amino acid or derivatives
N-arylamide
4-fluorophenol
Cyclohexenone
Aralkylamine
Benzenoid
N-alkylpyrrolidine
Aryl halide
Aryl fluoride
Vinylogous acid
Tertiary alcohol
Pyrrolidine
Cyclic alcohol
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Ketone
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Polyol
Enol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251900)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.27	ALOGPS
logP	-4.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.3	ChemAxon
pKa (Strongest Basic)	6.71	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.73 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	143.99 m³·mol⁻¹	ChemAxon
Polarizability	56.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.416	30932474
DeepCCS	[M-H]-	225.02	30932474
DeepCCS	[M-2H]-	257.905	30932474
DeepCCS	[M+Na]+	234.049	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eravacycline	CN(C)C1C2CC3CC4=C(F)C=C(NC(=O)CN5CCCC5)C(O)=C4C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O	5261.2	Standard polar	33892256
Eravacycline	CN(C)C1C2CC3CC4=C(F)C=C(NC(=O)CN5CCCC5)C(O)=C4C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O	4135.0	Standard non polar	33892256
Eravacycline	CN(C)C1C2CC3CC4=C(F)C=C(NC(=O)CN5CCCC5)C(O)=C4C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O	4705.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eravacycline GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eravacycline 10V, Positive-QTOF	splash10-0a59-5100090000-0f7f4fb5f9b0ff8f827f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eravacycline 20V, Positive-QTOF	splash10-053r-4100290000-ac9bde0d8d71fc6cb6c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eravacycline 40V, Positive-QTOF	splash10-001i-9200000000-0ce1224b75a730863cb0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eravacycline 10V, Negative-QTOF	splash10-0a4i-0001090000-5653a2ffa63411505ce3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eravacycline 20V, Negative-QTOF	splash10-0a4i-1001390000-c5265712aa04e28c44b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eravacycline 40V, Negative-QTOF	splash10-0fb9-0001690000-3ff946313191bec45d58	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eravacycline

METLIN ID

Not Available

PubChem Compound

76211403

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Eravacycline (HMDB0251900)

MOL for HMDB0251900 (Eravacycline)

3D MOL for HMDB0251900 (Eravacycline)

3D SDF for HMDB0251900 (Eravacycline)

3D-SDF for HMDB0251900 (Eravacycline)

PDB for HMDB0251900 (Eravacycline)

3D PDB for HMDB0251900 (Eravacycline)

SMILES for HMDB0251900 (Eravacycline)

INCHI for HMDB0251900 (Eravacycline)

Structure for HMDB0251900 (Eravacycline)

3D Structure for HMDB0251900 (Eravacycline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra