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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:00:10 UTC

Update Date

2021-09-26 23:17:51 UTC

HMDB ID

HMDB0259980

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Zabofloxacin

Description

Zabofloxacin belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group. Based on a literature review very few articles have been published on Zabofloxacin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zabofloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zabofloxacin 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

  Mrv1652310211600322D          

 29 33  0  0  0  0            999 V2000
   -3.4316   -2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -2.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -1.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -3.7079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.9377    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
    1.4289    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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 N   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
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
  6 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 20 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
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END

HMDB0259980
     RDKit          3D
Zabofloxacin
 49 53  0  0  0  0  0  0  0  0999 V2000
   -6.2940   -0.6131   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978   -1.0372   -1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -0.7661   -1.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -0.0315   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.1988   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    1.0817   -0.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    1.0536    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.1549   -0.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.0968   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    0.9449    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    1.8662    1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    1.8988    1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284    2.7906    1.7237 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.8696    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314    1.6577    2.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -0.0542    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -0.1405    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149   -0.9814    0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    0.6724    1.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.8781   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.8182   -0.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -1.7064   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -3.0858   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -2.9360   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    1.8250    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081    0.7307    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -0.0112    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    0.9985    2.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    1.1657    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -0.2300   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8263    0.2592   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0532   -1.4075   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.7672   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    0.6860   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    2.5280    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463    1.6168    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -1.5904   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.2575   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -3.4434   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -3.3154   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -3.3270   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -3.1082   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    2.4630    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    2.4401   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.0185    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.0923    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    1.8420    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    2.1969    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    0.3946    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 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
 23 24  1  0
  6 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26  4  1  0
 12  7  1  0
 24 22  1  0
 29 26  1  0
 21  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
 11 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
M  END

  Mrv1652310211600322D          

 29 33  0  0  0  0            999 V2000
   -3.4316   -2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -2.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -1.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -3.7079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.9377    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
    1.4289    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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 N   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
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
  6 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 20 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
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259980

> <DATABASE_NAME>
hmdb

> <SMILES>
CON=C1CN(CC11CNC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)

> <INCHI_KEY>
ZNPOCLHDJCAZAH-UHFFFAOYSA-N

> <FORMULA>
C19H20FN5O4

> <MOLECULAR_WEIGHT>
401.398

> <EXACT_MASS>
401.149932307

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.29407121128787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-7-[8-(methoxyimino)-2,6-diazaspiro[3.4]octan-6-yl]-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.8926941848271958

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.533073784805266

> <JCHEM_PKA_STRONGEST_BASIC>
9.410045034864327

> <JCHEM_POLAR_SURFACE_AREA>
107.36

> <JCHEM_REFRACTIVITY>
102.5298

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zabofloxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259980
     RDKit          3D
Zabofloxacin
 49 53  0  0  0  0  0  0  0  0999 V2000
   -6.2940   -0.6131   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978   -1.0372   -1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -0.7661   -1.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -0.0315   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.1988   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    1.0817   -0.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    1.0536    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.1549   -0.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.0968   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    0.9449    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    1.8662    1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    1.8988    1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284    2.7906    1.7237 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.8696    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314    1.6577    2.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -0.0542    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -0.1405    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149   -0.9814    0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    0.6724    1.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.8781   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.8182   -0.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -1.7064   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -3.0858   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -2.9360   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    1.8250    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081    0.7307    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -0.0112    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    0.9985    2.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    1.1657    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -0.2300   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8263    0.2592   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0532   -1.4075   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.7672   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    0.6860   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    2.5280    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463    1.6168    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -1.5904   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.2575   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -3.4434   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -3.3154   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -3.3270   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -3.1082   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    2.4630    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    2.4401   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.0185    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.0923    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    1.8420    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    2.1969    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    0.3946    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 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
 23 24  1  0
  6 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26  4  1  0
 12  7  1  0
 24 22  1  0
 29 26  1  0
 21  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
 11 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -6.406  -4.522   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.874  -4.683   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      -3.969  -3.437   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.437  -3.598   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.407  -2.454   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.161  -4.612   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.667  -4.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.115  -6.369   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.553  -6.921   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.105  -5.484   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       2.667   0.000   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.105  -5.954   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.565  -5.954   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   29  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4    9   11                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    8                                                       
CONECT   12    6   13   22                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   15   22                                                  
CONECT   22   21   12                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23   25                                                       
CONECT   25   24   23                                                       
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   13                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0259980
HETATM    1  C1  UNL     1      -6.294  -0.613  -2.028  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.198  -1.037  -1.239  1.00  0.00           O  
HETATM    3  N1  UNL     1      -3.906  -0.766  -1.514  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.085  -0.031  -0.880  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.672   0.199  -1.276  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.127   1.082  -0.212  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.231   1.054   0.172  1.00  0.00           C  
HETATM    8  N3  UNL     1       1.064   0.155  -0.434  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.358   0.097  -0.093  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.866   0.945   0.876  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.063   1.866   1.513  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.716   1.899   1.131  1.00  0.00           C  
HETATM   13  F1  UNL     1      -0.128   2.791   1.724  1.00  0.00           F  
HETATM   14  C9  UNL     1       4.198   0.870   1.212  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.631   1.658   2.100  1.00  0.00           O  
HETATM   16  C10 UNL     1       4.987  -0.054   0.568  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.393  -0.141   0.917  1.00  0.00           C  
HETATM   18  O3  UNL     1       7.115  -0.981   0.331  1.00  0.00           O  
HETATM   19  O4  UNL     1       6.955   0.672   1.869  1.00  0.00           O  
HETATM   20  C12 UNL     1       4.437  -0.878  -0.391  1.00  0.00           C  
HETATM   21  N4  UNL     1       3.139  -0.818  -0.731  1.00  0.00           N  
HETATM   22  C13 UNL     1       2.609  -1.706  -1.745  1.00  0.00           C  
HETATM   23  C14 UNL     1       3.315  -3.086  -1.795  1.00  0.00           C  
HETATM   24  C15 UNL     1       1.886  -2.936  -1.418  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.262   1.825   0.202  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.308   0.731   0.332  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.276  -0.011   1.642  1.00  0.00           C  
HETATM   28  N5  UNL     1      -4.230   0.998   2.134  1.00  0.00           N  
HETATM   29  C19 UNL     1      -4.659   1.166   0.731  1.00  0.00           C  
HETATM   30  H1  UNL     1      -5.968  -0.230  -3.027  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.826   0.259  -1.551  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.053  -1.407  -2.175  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.132  -0.767  -1.205  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.578   0.686  -2.256  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.433   2.528   2.261  1.00  0.00           H  
HETATM   36  H7  UNL     1       7.246   1.617   1.753  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.104  -1.590  -0.869  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.426  -1.257  -2.746  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.641  -3.443  -2.775  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.006  -3.315  -0.960  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.160  -3.327  -2.155  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.604  -3.108  -0.347  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.201   2.463   1.063  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.600   2.440  -0.684  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.701  -1.019   1.598  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.283   0.092   2.121  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.702   1.842   2.489  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.963   2.197   0.482  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.431   0.395   0.548  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   26
CONECT    5    6   33   34
CONECT    6    7   25
CONECT    7    8    8   12
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   14
CONECT   11   12   12   35
CONECT   12   13
CONECT   14   15   15   16
CONECT   16   17   20   20
CONECT   17   18   18   19
CONECT   19   36
CONECT   20   21   37
CONECT   21   22
CONECT   22   23   24   38
CONECT   23   24   39   40
CONECT   24   41   42
CONECT   25   26   43   44
CONECT   26   27   29
CONECT   27   28   45   46
CONECT   28   29   47
CONECT   29   48   49
END

HMDB0259980
     RDKit          3D
Zabofloxacin
 49 53  0  0  0  0  0  0  0  0999 V2000
   -6.2940   -0.6131   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978   -1.0372   -1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -0.7661   -1.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -0.0315   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.1988   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    1.0817   -0.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    1.0536    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.1549   -0.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.0968   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    0.9449    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    1.8662    1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    1.8988    1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284    2.7906    1.7237 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.8696    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314    1.6577    2.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -0.0542    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -0.1405    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149   -0.9814    0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    0.6724    1.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.8781   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.8182   -0.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -1.7064   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -3.0858   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -2.9360   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    1.8250    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081    0.7307    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -0.0112    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    0.9985    2.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    1.1657    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -0.2300   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8263    0.2592   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0532   -1.4075   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.7672   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    0.6860   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    2.5280    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463    1.6168    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -1.5904   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.2575   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -3.4434   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -3.3154   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -3.3270   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -3.1082   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    2.4630    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    2.4401   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.0185    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.0923    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    1.8420    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    2.1969    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    0.3946    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 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
 23 24  1  0
  6 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26  4  1  0
 12  7  1  0
 24 22  1  0
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 29 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
DW-224a	MeSH
Zabofloxacin	MeSH
1-Cyclopropyl-6-fluoro-7-[8-(methoxyimino)-2,6-diazaspiro[3.4]octan-6-yl]-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate	Generator

Chemical Formula

C₁₉H₂₀FN₅O₄

Average Molecular Weight

401.398

Monoisotopic Molecular Weight

401.149932307

IUPAC Name

1-cyclopropyl-6-fluoro-7-[8-(methoxyimino)-2,6-diazaspiro[3.4]octan-6-yl]-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

Traditional Name

zabofloxacin

CAS Registry Number

Not Available

SMILES

CON=C1CN(CC11CNC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O

InChI Identifier

InChI=1S/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)

InChI Key

ZNPOCLHDJCAZAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridine carboxylic acids and derivatives

Alternative Parents

Substituents

Naphthyridine carboxylic acid
Fluoroquinolone
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dialkylarylamine
Aminopyridine
Aryl fluoride
Aryl halide
Imidolactam
Pyridine
Heteroaromatic compound
Vinylogous amide
Pyrrolidine
Amino acid or derivatives
Azetidine
Amino acid
Oxime ether
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Azacycle
Secondary amine
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxide
Organic oxygen 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: HMDB0259980)

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	-0.89	ALOGPS
logP	-0.89	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	5.53	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.53 m³·mol⁻¹	ChemAxon
Polarizability	40.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	189.928	32859911
AllCCS	[M+H-H2O]+	187.446	32859911
AllCCS	[M+Na]+	192.864	32859911
AllCCS	[M+NH4]+	192.211	32859911
AllCCS	[M-H]-	191.375	32859911
AllCCS	[M+Na-2H]-	191.258	32859911
AllCCS	[M+HCOO]-	191.276	32859911
DeepCCS	[M-2H]-	223.347	30932474
DeepCCS	[M+Na]+	198.576	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zabofloxacin	CON=C1CN(CC11CNC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O	3864.3	Standard polar	33892256
Zabofloxacin	CON=C1CN(CC11CNC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O	3228.5	Standard non polar	33892256
Zabofloxacin	CON=C1CN(CC11CNC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O	3615.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zabofloxacin,2TMS,isomer #1	CON=C1CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C)=CN3C2CC2)CC12CN([Si](C)(C)C)C2	3374.8	Semi standard non polar	33892256
Zabofloxacin,2TMS,isomer #1	CON=C1CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C)=CN3C2CC2)CC12CN([Si](C)(C)C)C2	3211.0	Standard non polar	33892256
Zabofloxacin,2TMS,isomer #1	CON=C1CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C)=CN3C2CC2)CC12CN([Si](C)(C)C)C2	4420.4	Standard polar	33892256
Zabofloxacin,2TBDMS,isomer #1	CON=C1CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN3C2CC2)CC12CN([Si](C)(C)C(C)(C)C)C2	3784.6	Semi standard non polar	33892256
Zabofloxacin,2TBDMS,isomer #1	CON=C1CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN3C2CC2)CC12CN([Si](C)(C)C(C)(C)C)C2	3634.2	Standard non polar	33892256
Zabofloxacin,2TBDMS,isomer #1	CON=C1CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN3C2CC2)CC12CN([Si](C)(C)C(C)(C)C)C2	4542.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zabofloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-3019000000-9844137060c75e95c86f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zabofloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zabofloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zabofloxacin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zabofloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zabofloxacin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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 - Zabofloxacin 10V, Positive-QTOF	splash10-0udi-0009600000-2848d3600796400e19ce	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zabofloxacin 20V, Positive-QTOF	splash10-0adi-0109000000-dc16db95c48b1cc2a68b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zabofloxacin 40V, Positive-QTOF	splash10-0002-9201000000-43eb0e6daffef4c49277	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zabofloxacin 10V, Negative-QTOF	splash10-00fr-0009000000-361bf610492fc9a29961	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zabofloxacin 20V, Negative-QTOF	splash10-05di-0019000000-055e8d1c3e0499f25013	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zabofloxacin 40V, Negative-QTOF	splash10-0fmi-0239000000-58b7de9f88fb55593171	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

DB12479

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34992165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Zabofloxacin

METLIN ID

Not Available

PubChem Compound

Not Available

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 Zabofloxacin (HMDB0259980)

MOL for HMDB0259980 (Zabofloxacin)

3D MOL for HMDB0259980 (Zabofloxacin)

3D SDF for HMDB0259980 (Zabofloxacin)

3D-SDF for HMDB0259980 (Zabofloxacin)

PDB for HMDB0259980 (Zabofloxacin)

3D PDB for HMDB0259980 (Zabofloxacin)

SMILES for HMDB0259980 (Zabofloxacin)

INCHI for HMDB0259980 (Zabofloxacin)

Structure for HMDB0259980 (Zabofloxacin)

3D Structure for HMDB0259980 (Zabofloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra