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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:59:17 UTC

Update Date

2021-09-26 23:02:32 UTC

HMDB ID

HMDB0250843

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Danofloxacin

Description

Danofloxacin 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 significant number of articles have been published on Danofloxacin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Danofloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Danofloxacin 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

  Mrv1652309112109592D          

 26 30  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   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
   -2.3497    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    0.8250    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
   -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
    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
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END

HMDB0250843
     RDKit          3D
Danofloxacin
 46 50  0  0  0  0  0  0  0  0999 V2000
   -5.0433    1.5384    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    1.1064   -0.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    1.5754   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    0.4127   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.3755   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938   -0.3194   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -0.7708    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.5283   -0.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -1.0139   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -0.1253    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.5467    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -1.8958    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -2.8074   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.3462   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -3.2355   -0.5517 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -2.3720    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -3.5945    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -1.5016    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -1.9668    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -3.1772    0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -1.0614    0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -0.1729    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.2864    0.3818 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    1.7134    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    2.5893    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    2.3935    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727    0.7154    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    2.3319    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    1.9686    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    2.3956   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    1.8856    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    0.6412   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -1.3922   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.1843   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933   -0.8877   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -1.7878    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -0.1022    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    0.9071    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -3.8520   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.2448    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    0.5241    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    2.1599    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    2.1604   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    3.6249   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.7327    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    3.2308    2.0777 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
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  6  2  1  0
 14  9  1  0
 26 24  1  0
  8  4  1  0
 23 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 10 38  1  0
 13 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
M  END

  Mrv1652309112109592D          

 26 30  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   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
   -2.3497    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    0.8250    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
   -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
    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
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250843

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CC2CC1CN2C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)

> <INCHI_KEY>
QMLVECGLEOSESV-UHFFFAOYSA-N

> <FORMULA>
C19H20FN3O3

> <MOLECULAR_WEIGHT>
357.385

> <EXACT_MASS>
357.148869679

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.7158241467055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-7-{5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.7120464045629222

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6469007819165125

> <JCHEM_PKA_STRONGEST_BASIC>
6.730415665366813

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
95.47089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-6-fluoro-7-{5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl}-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250843
     RDKit          3D
Danofloxacin
 46 50  0  0  0  0  0  0  0  0999 V2000
   -5.0433    1.5384    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    1.1064   -0.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    1.5754   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    0.4127   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.3755   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938   -0.3194   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -0.7708    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.5283   -0.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -1.0139   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -0.1253    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.5467    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -1.8958    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -2.8074   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.3462   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -3.2355   -0.5517 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -2.3720    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -3.5945    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -1.5016    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -1.9668    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -3.1772    0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -1.0614    0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -0.1729    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.2864    0.3818 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    1.7134    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    2.5893    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    2.3935    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727    0.7154    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    2.3319    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    1.9686    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    2.3956   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    1.8856    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    0.6412   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -1.3922   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.1843   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933   -0.8877   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -1.7878    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -0.1022    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    0.9071    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -3.8520   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.2448    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    0.5241    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    2.1599    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    2.1604   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    3.6249   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.7327    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    3.2308    2.0777 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
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  6  2  1  0
 14  9  1  0
 26 24  1  0
  8  4  1  0
 23 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 10 38  1  0
 13 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  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      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.386   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.897   2.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.437   2.874   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0      -2.667  -3.080   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24   25                                                  
CONECT   24   23   25                                                       
CONECT   25   24   23                                                       
CONECT   26   10                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0250843
HETATM    1  C1  UNL     1      -5.043   1.538   0.871  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.613   1.106  -0.421  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.282   1.575  -0.774  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.558   0.413  -1.404  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.778  -0.376  -1.927  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.494  -0.319  -0.563  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.379  -0.771   0.347  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.156  -0.528  -0.379  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.840  -1.014  -0.237  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.201  -0.125   0.003  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.515  -0.547   0.151  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.791  -1.896   0.057  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.774  -2.807  -0.181  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.496  -2.346  -0.320  1.00  0.00           C  
HETATM   15  F1  UNL     1      -1.485  -3.235  -0.552  1.00  0.00           F  
HETATM   16  C13 UNL     1       3.098  -2.372   0.201  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.350  -3.595   0.115  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.136  -1.502   0.439  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.508  -1.967   0.593  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.791  -3.177   0.514  1.00  0.00           O  
HETATM   21  O3  UNL     1       6.526  -1.061   0.833  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.804  -0.173   0.523  1.00  0.00           C  
HETATM   23  N3  UNL     1       2.525   0.286   0.382  1.00  0.00           N  
HETATM   24  C17 UNL     1       2.333   1.713   0.494  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.501   2.589   0.071  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.249   2.393   1.523  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.173   0.715   1.607  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.427   2.332   1.324  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.079   1.969   0.741  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.298   2.396  -1.500  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.809   1.886   0.202  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.839   0.641  -2.151  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.489  -1.392  -2.194  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.324   0.184  -2.684  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.393  -0.888  -0.527  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.489  -1.788   0.721  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.337  -0.102   1.254  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.016   0.907   0.076  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.054  -3.852  -0.245  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.406  -0.245   1.397  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.631   0.524   0.716  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.368   2.160   0.300  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.368   2.160  -0.429  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.273   3.625  -0.312  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.858   1.733   2.153  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.737   3.231   2.078  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    6
CONECT    3    4   30   31
CONECT    4    5    8   32
CONECT    5    6   33   34
CONECT    6    7   35
CONECT    7    8   36   37
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   38
CONECT   11   12   12   23
CONECT   12   13   16
CONECT   13   14   14   39
CONECT   14   15
CONECT   16   17   17   18
CONECT   18   19   22   22
CONECT   19   20   20   21
CONECT   21   40
CONECT   22   23   41
CONECT   23   24
CONECT   24   25   26   42
CONECT   25   26   43   44
CONECT   26   45   46
END

HMDB0250843
     RDKit          3D
Danofloxacin
 46 50  0  0  0  0  0  0  0  0999 V2000
   -5.0433    1.5384    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    1.1064   -0.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    1.5754   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    0.4127   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.3755   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938   -0.3194   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -0.7708    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.5283   -0.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -1.0139   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -0.1253    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.5467    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -1.8958    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -2.8074   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.3462   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -3.2355   -0.5517 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -2.3720    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -3.5945    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -1.5016    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -1.9668    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -3.1772    0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -1.0614    0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -0.1729    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.2864    0.3818 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    1.7134    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    2.5893    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    2.3935    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727    0.7154    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    2.3319    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    1.9686    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    2.3956   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    1.8856    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    0.6412   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -1.3922   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.1843   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933   -0.8877   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -1.7878    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -0.1022    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    0.9071    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -3.8520   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.2448    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    0.5241    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    2.1599    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    2.1604   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    3.6249   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.7327    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    3.2308    2.0777 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
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  6  2  1  0
 14  9  1  0
 26 24  1  0
  8  4  1  0
 23 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 10 38  1  0
 13 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀FN₃O₃

Average Molecular Weight

357.385

Monoisotopic Molecular Weight

357.148869679

IUPAC Name

1-cyclopropyl-6-fluoro-7-{5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

1-cyclopropyl-6-fluoro-7-{5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl}-4-oxoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN1CC2CC1CN2C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O

InChI Identifier

InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)

InChI Key

QMLVECGLEOSESV-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
N-arylpiperazine
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Tertiary aliphatic/aromatic amine
Dialkylarylamine
N-methylpiperazine
N-alkylpiperazine
Piperazine
Aryl halide
Aryl fluoride
1,4-diazinane
Pyridine
N-alkylpyrrolidine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Pyrrolidine
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Amino acid
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organohalogen compound
Organofluoride
Organopnictogen compound
Organic oxygen compound
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 (HMDB: HMDB0250843)

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	0.33	ALOGPS
logP	0.71	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	5.65	ChemAxon
pKa (Strongest Basic)	6.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.09 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.47 m³·mol⁻¹	ChemAxon
Polarizability	36.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	184.208	30932474
DeepCCS	[M-H]-	181.85	30932474
DeepCCS	[M-2H]-	215.987	30932474
DeepCCS	[M+Na]+	191.42	30932474
AllCCS	[M+H]+	183.1	32859911
AllCCS	[M+H-H2O]+	180.4	32859911
AllCCS	[M+NH4]+	185.6	32859911
AllCCS	[M+Na]+	186.3	32859911
AllCCS	[M-H]-	185.3	32859911
AllCCS	[M+Na-2H]-	184.9	32859911
AllCCS	[M+HCOO]-	184.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Danofloxacin	CN1CC2CC1CN2C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O	3620.3	Standard polar	33892256
Danofloxacin	CN1CC2CC1CN2C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O	2539.6	Standard non polar	33892256
Danofloxacin	CN1CC2CC1CN2C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O	3505.1	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 - Danofloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9036000000-76c37c086ecb159ed07e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Danofloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Danofloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Danofloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Danofloxacin 30V, Positive-QTOF	splash10-0a4i-0009000000-50e09c4db7e2cf8fb745	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Danofloxacin 45V, Positive-QTOF	splash10-0a4i-2029000000-1b658e2bf7c52c38e334	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Danofloxacin 15V, Positive-QTOF	splash10-0a4i-0009000000-b0200d581e877e137f24	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Danofloxacin 75V, Positive-QTOF	splash10-001i-9040000000-967144267c73ec111646	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Danofloxacin 60V, Positive-QTOF	splash10-053r-9064000000-16167c026109e7301522	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danofloxacin 10V, Positive-QTOF	splash10-0a4i-0009000000-4f6db43e25597a3116cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danofloxacin 20V, Positive-QTOF	splash10-0006-0009000000-ba55d0b5f3d4397f0c84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danofloxacin 40V, Positive-QTOF	splash10-0a4i-1089000000-b5867cd301022d7b932f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danofloxacin 10V, Negative-QTOF	splash10-0a4i-0019000000-a257b627f877c5df013c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danofloxacin 20V, Negative-QTOF	splash10-0bt9-0029000000-18168c53133f7e914cf9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danofloxacin 40V, Negative-QTOF	splash10-0mvi-0096000000-eda1c1a5adf9dfb79ac4	2021-10-12	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

10696636

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Danofloxacin

METLIN ID

Not Available

PubChem Compound

14650736

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 Danofloxacin (HMDB0250843)

MOL for HMDB0250843 (Danofloxacin)

3D MOL for HMDB0250843 (Danofloxacin)

3D SDF for HMDB0250843 (Danofloxacin)

3D-SDF for HMDB0250843 (Danofloxacin)

PDB for HMDB0250843 (Danofloxacin)

3D PDB for HMDB0250843 (Danofloxacin)

SMILES for HMDB0250843 (Danofloxacin)

INCHI for HMDB0250843 (Danofloxacin)

Structure for HMDB0250843 (Danofloxacin)

3D Structure for HMDB0250843 (Danofloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra