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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:34:12 UTC

Update Date

2021-09-26 23:08:15 UTC

HMDB ID

HMDB0254332

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Marbofloxacin

Description

Marbofloxacin, also known as marbocyl, 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. The duration of treatment is usually at least five days, longer if there is a concurrent fungal or yeast infection. Marbofloxacin is a very strong basic compound (based on its pKa). Marbofloxacin is a synthetic, broad spectrum bactericidal agent. For dogs, a dose ranges from 2.75 - 5.5 mg/kg once a day. Other adverse effects are usually limited to gastrointestinal tract (GI) distress (vomiting, anorexia, soft stools, diarrhoea) and decreased activity. It has good activity against many gram-negative bacilli and cocci, is effective against:Marbofloxacin can be used both orally and topically. A formulation of marbofloxacin combined with clotrimazole and dexamethasone is available under the name Aurizon (CAS number 115550-35-1). In rare occasion, it can cause central nervous system (CNS) stimulation and should be used with caution in patients with seizure disorders. Marbofloxacin should usually be avoided in young animals because of potential cartilage abnormalities. This compound has been identified in human blood as reported by (PMID: 31557052 ). Marbofloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Marbofloxacin 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

  Mrv1572001261617172D          

 26 29  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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    2.4750    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
   -0.7145    2.0625    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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
   -0.0000    0.0000    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  2  1  0  0  0  0
 20  9  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 14  1  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  2  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 26 16  1  0  0  0  0
M  END

HMDB0254332
     RDKit          3D
Marbofloxacin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -6.0087   -0.2790   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.6447    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    0.2975    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    0.1453    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.1746    0.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.7174    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -2.0608    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -2.9187    0.1350 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -2.5487    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -1.6375    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -2.0266    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -3.2691    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -1.0853    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -1.5432    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -2.7690    0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.6517    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    0.2532    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.6338    0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -0.2681    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.1642    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.5349    0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    2.4521   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    2.0035    0.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    2.9959    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    0.0726   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -0.7469   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134   -0.3740    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896   -0.9123   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635    0.7724   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    1.3555    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286    0.1275    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.1660    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -0.5402    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -3.6026    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631   -0.4974   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    1.0169    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    3.4527   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    2.4675   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002    3.3946   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    2.5960    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    3.8266    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.2541   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.1496   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -0.5377   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -1.8184   -1.3322 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 26  2  1  0
 20  6  1  0
 19 10  1  0
 23 18  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
  4 33  1  0
  9 34  1  0
 16 35  1  0
 17 36  1  0
 22 37  1  0
 22 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
M  END

  Mrv1572001261617172D          

 26 29  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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    2.4750    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
   -0.7145    2.0625    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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
   -0.0000    0.0000    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  2  1  0  0  0  0
 20  9  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 14  1  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  2  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254332

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3N(C)COC1=C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)

> <INCHI_KEY>
BPFYOAJNDMUVBL-UHFFFAOYSA-N

> <FORMULA>
C17H19FN4O4

> <MOLECULAR_WEIGHT>
362.361

> <EXACT_MASS>
362.139033271

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.91738761248878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.04549597318408132

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.988530386489064

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.383291237949968

> <JCHEM_PKA_STRONGEST_BASIC>
6.16186331897146

> <JCHEM_POLAR_SURFACE_AREA>
76.56

> <JCHEM_REFRACTIVITY>
103.01929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
marbofloxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254332
     RDKit          3D
Marbofloxacin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -6.0087   -0.2790   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.6447    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    0.2975    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    0.1453    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.1746    0.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.7174    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -2.0608    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -2.9187    0.1350 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -2.5487    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -1.6375    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -2.0266    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -3.2691    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -1.0853    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -1.5432    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -2.7690    0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.6517    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    0.2532    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.6338    0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -0.2681    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.1642    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.5349    0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    2.4521   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    2.0035    0.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    2.9959    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    0.0726   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -0.7469   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134   -0.3740    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896   -0.9123   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635    0.7724   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    1.3555    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286    0.1275    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.1660    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -0.5402    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -3.6026    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631   -0.4974   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    1.0169    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    3.4527   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    2.4675   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002    3.3946   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    2.5960    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    3.8266    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.2541   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.1496   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -0.5377   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -1.8184   -1.3322 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 26  2  1  0
 20  6  1  0
 19 10  1  0
 23 18  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
  4 33  1  0
  9 34  1  0
 16 35  1  0
 17 36  1  0
 22 37  1  0
 22 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
M  END

HEADER    PROTEIN                                 26-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-16         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM   19  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3    5   19                                                       
CONECT    4    6   19                                                       
CONECT    5    3   21                                                       
CONECT    6    4   21                                                       
CONECT    7   10   12                                                       
CONECT    8   11   22                                                       
CONECT    9   20   26                                                       
CONECT   10    7   13   15                                                  
CONECT   11    8   15   17                                                  
CONECT   12    7   14   18                                                  
CONECT   13   10   16   22                                                  
CONECT   14   12   16   21                                                  
CONECT   15   10   11   23                                                  
CONECT   16   13   14   26                                                  
CONECT   17   11   24   25                                                  
CONECT   18   12                                                            
CONECT   19    1    3    4                                                  
CONECT   20    2    9   22                                                  
CONECT   21    5    6   14                                                  
CONECT   22    8   13   20                                                  
CONECT   23   15                                                            
CONECT   24   17                                                            
CONECT   25   17                                                            
CONECT   26    9   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0254332
HETATM    1  C1  UNL     1      -6.009  -0.279  -0.359  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.650  -0.645   0.003  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.174   0.298   0.957  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.706   0.145   1.281  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.977  -0.175   0.085  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.671  -0.717   0.103  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.403  -2.061   0.128  1.00  0.00           C  
HETATM    8  F1  UNL     1      -1.449  -2.919   0.135  1.00  0.00           F  
HETATM    9  C6  UNL     1       0.904  -2.549   0.146  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.943  -1.638   0.138  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.275  -2.027   0.155  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.498  -3.269   0.177  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.292  -1.085   0.146  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.664  -1.543   0.164  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.953  -2.769   0.187  1.00  0.00           O  
HETATM   16  O3  UNL     1       6.729  -0.652   0.157  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.021   0.253   0.122  1.00  0.00           C  
HETATM   18  N3  UNL     1       2.716   0.634   0.105  1.00  0.00           N  
HETATM   19  C12 UNL     1       1.718  -0.268   0.113  1.00  0.00           C  
HETATM   20  C13 UNL     1       0.412   0.164   0.096  1.00  0.00           C  
HETATM   21  O4  UNL     1       0.169   1.535   0.071  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.155   2.452  -0.412  1.00  0.00           C  
HETATM   23  N4  UNL     1       2.449   2.003   0.080  1.00  0.00           N  
HETATM   24  C15 UNL     1       3.431   2.996   0.534  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.615   0.073  -1.188  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.887  -0.747  -1.198  1.00  0.00           C  
HETATM   27  H1  UNL     1      -6.713  -0.374   0.491  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.290  -0.912  -1.228  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.964   0.772  -0.751  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.403   1.356   0.677  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.729   0.127   1.912  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.355   1.166   1.610  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.522  -0.540   2.117  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.129  -3.603   0.165  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.163  -0.497  -0.755  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.804   1.017   0.115  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.896   3.453  -0.020  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.181   2.467  -1.525  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.000   3.395  -0.308  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.065   2.596   1.350  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.837   3.827   0.968  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.995  -0.254  -2.046  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.844   1.150  -1.240  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.493  -0.538  -2.126  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.554  -1.818  -1.332  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   26
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   25
CONECT    6    7    7   20
CONECT    7    8    9
CONECT    9   10   10   34
CONECT   10   11   19
CONECT   11   12   12   13
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   16   35
CONECT   17   18   36
CONECT   18   19   23
CONECT   19   20   20
CONECT   20   21
CONECT   21   22
CONECT   22   23   37   38
CONECT   23   24
CONECT   24   39   40   41
CONECT   25   26   42   43
CONECT   26   44   45
END

HMDB0254332
     RDKit          3D
Marbofloxacin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -6.0087   -0.2790   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.6447    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    0.2975    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    0.1453    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.1746    0.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.7174    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -2.0608    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -2.9187    0.1350 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -2.5487    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -1.6375    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -2.0266    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -3.2691    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -1.0853    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -1.5432    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -2.7690    0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.6517    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    0.2532    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.6338    0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -0.2681    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.1642    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.5349    0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    2.4521   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    2.0035    0.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    2.9959    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    0.0726   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -0.7469   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134   -0.3740    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896   -0.9123   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635    0.7724   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    1.3555    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286    0.1275    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.1660    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -0.5402    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -3.6026    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631   -0.4974   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    1.0169    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    3.4527   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    2.4675   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002    3.3946   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    2.5960    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    3.8266    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.2541   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.1496   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -0.5377   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -1.8184   -1.3322 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 26  2  1  0
 20  6  1  0
 19 10  1  0
 23 18  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
  4 33  1  0
  9 34  1  0
 16 35  1  0
 17 36  1  0
 22 37  1  0
 22 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Marbocyl	Kegg
Marbocyl FD	MeSH
Selecta brand OF marbofloxacin	MeSH
Vetoquinol brand OF marbofloxacin	MeSH
7-Fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylate	Generator

Chemical Formula

C₁₇H₁₉FN₄O₄

Average Molecular Weight

362.361

Monoisotopic Molecular Weight

362.139033271

IUPAC Name

7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

Traditional Name

marbofloxacin

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3N(C)COC1=C23)C(O)=O

InChI Identifier

InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)

InChI Key

BPFYOAJNDMUVBL-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
Pyridine carboxylic acid or derivatives
Tertiary aliphatic/aromatic amine
Dialkylarylamine
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Aryl halide
Aryl fluoride
Piperazine
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Amino acid
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Carboxylic acid
Oxacycle
Amine
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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: HMDB0254332)

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	-0.53	ALOGPS
logP	-0.045	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	5.38	ChemAxon
pKa (Strongest Basic)	6.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.56 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.02 m³·mol⁻¹	ChemAxon
Polarizability	35.92 Å³	ChemAxon
Number of Rings	4	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-2H]-	215.242	30932474
DeepCCS	[M+Na]+	191.012	30932474
AllCCS	[M+H]+	181.9	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.6	32859911
AllCCS	[M+Na]+	185.4	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	185.8	32859911
AllCCS	[M+HCOO]-	185.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Marbofloxacin	CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3N(C)COC1=C23)C(O)=O	3452.8	Standard polar	33892256
Marbofloxacin	CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3N(C)COC1=C23)C(O)=O	2779.0	Standard non polar	33892256
Marbofloxacin	CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3N(C)COC1=C23)C(O)=O	3479.6	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 - Marbofloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05mn-2019000000-2d0a9847775e351b6b4f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marbofloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marbofloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marbofloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin LC-ESI-QTOF , positive-QTOF	splash10-0229-3049000000-014725600c65e721b0c4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin LC-ESI-QFT , positive-QTOF	splash10-03di-0009000000-3cc733f0d48f0efab4a0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin LC-ESI-QFT , positive-QTOF	splash10-00di-9004000000-7a6c1591747b31e05842	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin LC-ESI-QFT , positive-QTOF	splash10-00di-9010000000-88c53df7784f418e4946	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin LC-ESI-QFT , positive-QTOF	splash10-00di-9110000000-1928ad3796067a4d5980	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin LC-ESI-QFT , positive-QTOF	splash10-00di-9410000000-7d5850dc02949a2ec321	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin LC-ESI-QFT , positive-QTOF	splash10-00di-9800000000-53b4c277a884f24dce27	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin LC-ESI-QFT , positive-QTOF	splash10-05fr-7900000000-ce3aee917b31d0ea3a12	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin LC-ESI-QFT , positive-QTOF	splash10-05di-9500000000-a4720551cd6269bf3188	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin LC-ESI-QFT , positive-QTOF	splash10-056r-9200000000-6c8fabe0456090287dfa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin , positive-QTOF	splash10-03di-0129000000-2a6e9ed702ca173c3dfb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin 60V, Positive-QTOF	splash10-00di-9000000000-2fcaac8f3d7309324269	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin 75V, Positive-QTOF	splash10-00di-9300000000-8e0e5eab7a73449f2b19	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin 15V, Positive-QTOF	splash10-03di-0009000000-208f186c6634df91d38c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin -1V, Positive-QTOF	splash10-0229-3049000000-014725600c65e721b0c4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin 45V, Positive-QTOF	splash10-00di-9010000000-3ee0941568bc3713522b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Marbofloxacin 30V, Positive-QTOF	splash10-00di-9004000000-355b84da0c731ca11855	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marbofloxacin 10V, Positive-QTOF	splash10-03dj-0009000000-6387db96f4176e8ad0f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marbofloxacin 20V, Positive-QTOF	splash10-0292-0019000000-807a2e0f1e3d38a077a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marbofloxacin 40V, Positive-QTOF	splash10-0fxx-5059000000-ad40f65c36ca32f8abf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marbofloxacin 10V, Negative-QTOF	splash10-02t9-1009000000-1ad6082330446453756c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marbofloxacin 20V, Negative-QTOF	splash10-0a4i-0094000000-0dbdbadf7981c3dbef7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marbofloxacin 40V, Negative-QTOF	splash10-000i-0092000000-c78facaa60beb5db3f92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marbofloxacin 10V, Positive-QTOF	splash10-03di-0009000000-36406f4194d14ebc5af8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marbofloxacin 20V, Positive-QTOF	splash10-0002-0009000000-2b68df2c70f27d5aff12	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	¹H NMR Spectrum (1D, 200 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, 300 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	¹³C NMR Spectrum (1D, 400 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, 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	¹H NMR Spectrum (1D, 600 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	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

DB11426

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

Marbofloxacin

METLIN ID

Not Available

PubChem Compound

60651

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 Marbofloxacin (HMDB0254332)

MOL for HMDB0254332 (Marbofloxacin)

3D MOL for HMDB0254332 (Marbofloxacin)

3D SDF for HMDB0254332 (Marbofloxacin)

3D-SDF for HMDB0254332 (Marbofloxacin)

PDB for HMDB0254332 (Marbofloxacin)

3D PDB for HMDB0254332 (Marbofloxacin)

SMILES for HMDB0254332 (Marbofloxacin)

INCHI for HMDB0254332 (Marbofloxacin)

Structure for HMDB0254332 (Marbofloxacin)

3D Structure for HMDB0254332 (Marbofloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra