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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:47:27 UTC

Update Date

2021-09-26 23:08:27 UTC

HMDB ID

HMDB0254459

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Merafloxacin

Description

Merafloxacin belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Based on a literature review a small amount of articles have been published on Merafloxacin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Merafloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Merafloxacin 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

  Mrv1652309112115472D          

 27 29  0  0  0  0            999 V2000
   -5.3455    1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401    0.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 F   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
  3  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
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END

HMDB0254459
     RDKit          3D
Merafloxacin
 50 52  0  0  0  0  0  0  0  0999 V2000
    5.7175    2.7332   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    1.2394   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.7350   -0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -0.7024   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -1.2863    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -0.8004    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.1579    1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -1.1614    0.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.3359    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -2.5714   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -3.6592   -0.0308 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -2.7158   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -1.5850   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -1.7309   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -2.8683   -1.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151   -0.6148   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493   -0.7078   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1279   -1.8302   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3741    0.4679   -1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211    0.5838   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    0.7782   -0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    2.0943   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    2.5447    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.3178   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.1908   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    1.0256    0.2514 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -0.9643   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    3.2335   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    3.0587   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    3.0695   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9540    0.7775   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    0.9347   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    0.9998   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631   -1.1803   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -0.9683    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -2.4056    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.3414    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    0.2882    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -0.3821    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -2.1526    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -3.6825   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292    0.5964   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    1.4742   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    2.7871   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    2.3781   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    3.2671    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    3.0834    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    1.6921    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.0968   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.6260   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
  8 27  1  0
 27  5  1  0
 25  9  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 12 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 27 49  1  0
 27 50  1  0
M  END

  Mrv1652309112115472D          

 27 29  0  0  0  0            999 V2000
   -5.3455    1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401    0.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 F   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
  3  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
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254459

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNCC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(CC)C2=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23F2N3O3/c1-3-22-8-11-5-6-24(9-11)17-14(20)7-12-16(15(17)21)23(4-2)10-13(18(12)25)19(26)27/h7,10-11,22H,3-6,8-9H2,1-2H3,(H,26,27)

> <INCHI_KEY>
BAYYCLWCHFVRLV-UHFFFAOYSA-N

> <FORMULA>
C19H23F2N3O3

> <MOLECULAR_WEIGHT>
379.408

> <EXACT_MASS>
379.170747939

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86965148713955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-7-{3-[(ethylamino)methyl]pyrrolidin-1-yl}-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-0.29076025585804977

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.64789150634713

> <JCHEM_PKA_STRONGEST_BASIC>
10.331096254853483

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
99.96099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-7-{3-[(ethylamino)methyl]pyrrolidin-1-yl}-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254459
     RDKit          3D
Merafloxacin
 50 52  0  0  0  0  0  0  0  0999 V2000
    5.7175    2.7332   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    1.2394   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.7350   -0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -0.7024   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -1.2863    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -0.8004    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.1579    1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -1.1614    0.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.3359    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -2.5714   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -3.6592   -0.0308 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -2.7158   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -1.5850   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -1.7309   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -2.8683   -1.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151   -0.6148   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493   -0.7078   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1279   -1.8302   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3741    0.4679   -1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211    0.5838   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    0.7782   -0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    2.0943   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    2.5447    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.3178   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.1908   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    1.0256    0.2514 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -0.9643   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    3.2335   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    3.0587   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    3.0695   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9540    0.7775   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    0.9347   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    0.9998   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631   -1.1803   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -0.9683    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -2.4056    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.3414    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    0.2882    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -0.3821    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -2.1526    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -3.6825   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292    0.5964   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    1.4742   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    2.7871   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    2.3781   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    3.2671    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    3.0834    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    1.6921    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.0968   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.6260   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
  8 27  1  0
 27  5  1  0
 25  9  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 12 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 27 49  1  0
 27 50  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      -9.978   2.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.073   1.442   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -7.541   1.603   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.636   0.357   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.105   0.518   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.335   1.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.828   1.532   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.074  -0.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0       0.000   1.540   0.000  0.00  0.00           F+0
HETATM   17  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0      -2.667  -3.080   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   15                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   13   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   17   26                                                       
CONECT   26   25                                                            
CONECT   27   11                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0254459
HETATM    1  C1  UNL     1       5.717   2.733  -0.863  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.765   1.239  -0.776  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.490   0.735  -0.282  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.516  -0.702  -0.190  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.242  -1.286   0.324  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.887  -0.800   1.706  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.415  -1.158   1.807  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.929  -1.161   0.447  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.436  -1.336   0.097  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.980  -2.571  -0.139  1.00  0.00           C  
HETATM   11  F1  UNL     1      -0.176  -3.659  -0.031  1.00  0.00           F  
HETATM   12  C9  UNL     1      -2.300  -2.716  -0.475  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.100  -1.585  -0.579  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.430  -1.731  -0.907  1.00  0.00           C  
HETATM   15  O1  UNL     1      -4.878  -2.868  -1.111  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.215  -0.615  -0.999  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.649  -0.708  -1.347  1.00  0.00           C  
HETATM   18  O2  UNL     1      -7.128  -1.830  -1.556  1.00  0.00           O  
HETATM   19  O3  UNL     1      -7.374   0.468  -1.419  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.621   0.584  -0.757  1.00  0.00           C  
HETATM   21  N3  UNL     1      -3.326   0.778  -0.433  1.00  0.00           N  
HETATM   22  C15 UNL     1      -2.781   2.094  -0.228  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.772   2.545   1.206  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.544  -0.318  -0.338  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.225  -0.191  -0.003  1.00  0.00           C  
HETATM   26  F2  UNL     1      -0.676   1.026   0.251  1.00  0.00           F  
HETATM   27  C19 UNL     1       2.020  -0.964  -0.481  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.340   3.234  -0.105  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.008   3.059  -1.898  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.673   3.070  -0.721  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.954   0.778  -1.771  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.605   0.935  -0.107  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.792   1.000  -1.037  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.863  -1.180  -1.124  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.308  -0.968   0.572  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.340  -2.406   0.428  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.485  -1.341   2.474  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.014   0.288   1.753  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.881  -0.382   2.426  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.359  -2.153   2.295  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.749  -3.682  -0.664  1.00  0.00           H  
HETATM   42  H15 UNL     1      -8.129   0.596  -0.751  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.243   1.474  -0.828  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.587   2.787  -0.689  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.927   2.378  -0.838  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.936   3.267   1.327  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.688   3.083   1.525  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.679   1.692   1.928  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.006   0.097  -0.756  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.937  -1.626  -1.371  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33
CONECT    4    5   34   35
CONECT    5    6   27   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   27
CONECT    9   10   10   25
CONECT   10   11   12
CONECT   12   13   13   41
CONECT   13   14   24
CONECT   14   15   15   16
CONECT   16   17   20   20
CONECT   17   18   18   19
CONECT   19   42
CONECT   20   21   43
CONECT   21   22   24
CONECT   22   23   44   45
CONECT   23   46   47   48
CONECT   24   25   25
CONECT   25   26
CONECT   27   49   50
END

HMDB0254459
     RDKit          3D
Merafloxacin
 50 52  0  0  0  0  0  0  0  0999 V2000
    5.7175    2.7332   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    1.2394   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.7350   -0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -0.7024   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -1.2863    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -0.8004    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.1579    1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -1.1614    0.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.3359    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -2.5714   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -3.6592   -0.0308 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -2.7158   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -1.5850   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -1.7309   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -2.8683   -1.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151   -0.6148   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493   -0.7078   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1279   -1.8302   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3741    0.4679   -1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211    0.5838   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    0.7782   -0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    2.0943   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    2.5447    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.3178   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.1908   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    1.0256    0.2514 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -0.9643   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    3.2335   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    3.0587   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    3.0695   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9540    0.7775   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    0.9347   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    0.9998   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631   -1.1803   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -0.9683    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -2.4056    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.3414    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    0.2882    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -0.3821    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -2.1526    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -3.6825   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292    0.5964   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    1.4742   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    2.7871   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    2.3781   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    3.2671    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    3.0834    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    1.6921    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.0968   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.6260   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
  8 27  1  0
 27  5  1  0
 25  9  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 12 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 27 49  1  0
 27 50  1  0
M  END

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Synonyms

Value	Source
1-Ethyl-7-(3-((ethylamino)methyl)-1-pyrrolidinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid	HMDB

Chemical Formula

C₁₉H₂₃F₂N₃O₃

Average Molecular Weight

379.408

Monoisotopic Molecular Weight

379.170747939

IUPAC Name

1-ethyl-7-{3-[(ethylamino)methyl]pyrrolidin-1-yl}-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

1-ethyl-7-{3-[(ethylamino)methyl]pyrrolidin-1-yl}-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCNCC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(CC)C2=C1F)C(O)=O

InChI Identifier

InChI=1S/C19H23F2N3O3/c1-3-22-8-11-5-6-24(9-11)17-14(20)7-12-16(15(17)21)23(4-2)10-13(18(12)25)19(26)27/h7,10-11,22H,3-6,8-9H2,1-2H3,(H,26,27)

InChI Key

BAYYCLWCHFVRLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-3-carboxylic acid
Fluoroquinolone
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Aryl fluoride
Pyridine
Aryl halide
Heteroaromatic compound
Vinylogous amide
Pyrrolidine
Tertiary amine
Amino acid
Amino acid or derivatives
Azacycle
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Amine
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.67	ALOGPS
logP	-0.29	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.65	ChemAxon
pKa (Strongest Basic)	10.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.96 m³·mol⁻¹	ChemAxon
Polarizability	38.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.517	30932474
DeepCCS	[M-H]-	188.159	30932474
DeepCCS	[M-2H]-	222.282	30932474
DeepCCS	[M+Na]+	198.04	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	183.9	32859911
AllCCS	[M+NH4]+	189.1	32859911
AllCCS	[M+Na]+	189.8	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	189.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Merafloxacin	CCNCC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(CC)C2=C1F)C(O)=O	3882.8	Standard polar	33892256
Merafloxacin	CCNCC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(CC)C2=C1F)C(O)=O	2423.4	Standard non polar	33892256
Merafloxacin	CCNCC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(CC)C2=C1F)C(O)=O	3380.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Merafloxacin,2TMS,isomer #1	CCN(CC1CCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(CC)C3=C2F)C1)[Si](C)(C)C	2966.7	Semi standard non polar	33892256
Merafloxacin,2TMS,isomer #1	CCN(CC1CCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(CC)C3=C2F)C1)[Si](C)(C)C	2872.0	Standard non polar	33892256
Merafloxacin,2TMS,isomer #1	CCN(CC1CCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(CC)C3=C2F)C1)[Si](C)(C)C	3359.8	Standard polar	33892256
Merafloxacin,2TBDMS,isomer #1	CCN(CC1CCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(CC)C3=C2F)C1)[Si](C)(C)C(C)(C)C	3380.1	Semi standard non polar	33892256
Merafloxacin,2TBDMS,isomer #1	CCN(CC1CCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(CC)C3=C2F)C1)[Si](C)(C)C(C)(C)C	3267.1	Standard non polar	33892256
Merafloxacin,2TBDMS,isomer #1	CCN(CC1CCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(CC)C3=C2F)C1)[Si](C)(C)C(C)(C)C	3524.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Merafloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmi-4029000000-97d7d9db521d253ceef8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Merafloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Merafloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Merafloxacin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Merafloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Merafloxacin GC-MS (TBDMS_1_2) - 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 - Merafloxacin 10V, Positive-QTOF	splash10-001i-0009000000-a5a68b0df4d64a7e0e7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merafloxacin 20V, Positive-QTOF	splash10-03di-0009000000-95f494b3883ed1854cda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merafloxacin 40V, Positive-QTOF	splash10-014r-0079000000-0f26cbaf8d55397c38cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merafloxacin 10V, Negative-QTOF	splash10-004i-0009000000-8097403c41934ea95d7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merafloxacin 20V, Negative-QTOF	splash10-004i-0109000000-1c3e43621ce1c2427912	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Merafloxacin 40V, Negative-QTOF	splash10-0w39-0169000000-8f77466646db0c7b82f4	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)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

108697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Merafloxacin

METLIN ID

Not Available

PubChem Compound

121833

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 Merafloxacin (HMDB0254459)

MOL for HMDB0254459 (Merafloxacin)

3D MOL for HMDB0254459 (Merafloxacin)

3D SDF for HMDB0254459 (Merafloxacin)

3D-SDF for HMDB0254459 (Merafloxacin)

PDB for HMDB0254459 (Merafloxacin)

3D PDB for HMDB0254459 (Merafloxacin)

SMILES for HMDB0254459 (Merafloxacin)

INCHI for HMDB0254459 (Merafloxacin)

Structure for HMDB0254459 (Merafloxacin)

3D Structure for HMDB0254459 (Merafloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra