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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:35 UTC

HMDB ID

HMDB0014363

Secondary Accession Numbers

HMDB14363

Metabolite Identification

Common Name

Moxifloxacin

Description

Moxifloxacin is only found in individuals that have used or taken this drug. It is a synthetic fluoroquinolone antibiotic agent. Bayer AG developed the drug (initially called BAY 12-8039) and it is marketed worldwide (as the hydrochloride) under the brand name Avelox (in some countries also Avalox) for oral treatment.The bactericidal action of moxifloxacin results from inhibition of the enzymes topoisomerase II (DNA gyrase) and topoisomerase IV. DNA gyrase is an essential enzyme that is involved in the replication, transcription and repair of bacterial DNA. Topoisomerase IV is an enzyme known to play a key role in the partitioning of the chromosomal DNA during bacterial cell division.

Structure

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

218
  Mrv0541 02231214312D          

 31 35  0  0  1  0            999 V2000
    4.1869    1.4711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -1.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583    2.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    2.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.1789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -0.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.4528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3001   -1.1672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4379    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625   -1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158    1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -1.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 12  1  0  0  0  0
 10 31  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0014363
     RDKit          3D
Moxifloxacin
 53 57  0  0  0  0  0  0  0  0999 V2000
    0.4801   -2.2586   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -0.8979   -1.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    0.0762   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.6129    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    0.1871   -0.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    0.7181   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    0.3047   -1.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740    1.1784   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344    0.5141    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3874   -0.8083    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441   -1.6667    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -1.0955   -0.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4512   -0.8512    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    1.5949    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    2.1458    1.6376 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    2.0286    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    1.4958    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    1.9661    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    2.8582    2.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    1.4329    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.9120    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525    1.3918    1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    2.8900    2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    0.4520    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -0.0282   -0.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -1.0462   -1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -2.3919   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687   -1.4703   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    0.5048    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -2.7598   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -2.5886   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -2.6079   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485    1.8140   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.2221   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867    0.2935   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296    1.4191    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    2.1420   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388    1.1317    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3733    0.3367   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650   -1.3101    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -0.7210    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -2.5383    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.7252   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.7356    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -0.3186    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    2.7983    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    3.8701    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    0.0747   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -0.7162   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -3.2543   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.6367   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -1.7401   -3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -1.1990   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29  3  1  0
 13  5  1  0
 29 17  2  0
 12  7  1  0
 28 26  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 16 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
M  END

218
  Mrv0541 02231214312D          

 31 35  0  0  1  0            999 V2000
    4.1869    1.4711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -1.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583    2.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    2.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.1789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -0.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.4528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3001   -1.1672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4379    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625   -1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158    1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -1.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 12  1  0  0  0  0
 10 31  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014363

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1

> <INCHI_KEY>
FABPRXSRWADJSP-MEDUHNTESA-N

> <FORMULA>
C21H24FN3O4

> <MOLECULAR_WEIGHT>
401.4314

> <EXACT_MASS>
401.175084476

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.24465784304949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.4989749388152805

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6861297847146455

> <JCHEM_PKA_STRONGEST_BASIC>
9.423932936543999

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
106.22399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moxifloxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014363
     RDKit          3D
Moxifloxacin
 53 57  0  0  0  0  0  0  0  0999 V2000
    0.4801   -2.2586   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -0.8979   -1.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    0.0762   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.6129    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    0.1871   -0.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    0.7181   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    0.3047   -1.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740    1.1784   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344    0.5141    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3874   -0.8083    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441   -1.6667    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -1.0955   -0.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4512   -0.8512    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    1.5949    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    2.1458    1.6376 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    2.0286    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    1.4958    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    1.9661    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    2.8582    2.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    1.4329    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.9120    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525    1.3918    1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    2.8900    2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    0.4520    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -0.0282   -0.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -1.0462   -1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -2.3919   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687   -1.4703   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    0.5048    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -2.7598   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -2.5886   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -2.6079   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485    1.8140   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.2221   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867    0.2935   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296    1.4191    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    2.1420   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388    1.1317    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3733    0.3367   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650   -1.3101    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -0.7210    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -2.5383    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.7252   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.7356    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -0.3186    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    2.7983    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    3.8701    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    0.0747   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -0.7162   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -3.2543   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.6367   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -1.7401   -3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -1.1990   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29  3  1  0
 13  5  1  0
 29 17  2  0
 12  7  1  0
 28 26  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 16 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 218                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       7.816   2.746   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0      10.483  -1.874   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.175   4.339   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.256   2.018   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.914   4.323   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       7.816  -0.334   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       5.390  -3.513   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      13.193  -0.387   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.390  -0.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.160  -2.179   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.417   0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.657  -1.857   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.850  -0.845   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.175  -1.927   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  -2.179   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.390  -3.252   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.930  -3.270   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.850  -3.513   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.149   0.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.817   0.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.483  -0.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.817   1.976   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.149   1.976   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.589   0.404   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.483   2.746   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.589   2.008   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.193   2.799   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.919   2.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.149  -2.644   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       4.890   0.281   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.886  -3.175   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   21   29                                                       
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   11   12   19                                                  
CONECT    7   10   18                                                       
CONECT    8   14   20   24                                                  
CONECT    9   10   11   13   30                                             
CONECT   10    7    9   12   31                                             
CONECT   11    6    9                                                       
CONECT   12    6   10                                                       
CONECT   13    9   15                                                       
CONECT   14    8   16   17                                                  
CONECT   15   13   18                                                       
CONECT   16   14   17                                                       
CONECT   17   14   16                                                       
CONECT   18    7   15                                                       
CONECT   19    6   21   23                                                  
CONECT   20    8   21   22                                                  
CONECT   21    2   19   20                                                  
CONECT   22   20   25   27                                                  
CONECT   23    1   19   25                                                  
CONECT   24    8   26                                                       
CONECT   25   22   23                                                       
CONECT   26   24   27   28                                                  
CONECT   27    3   22   26                                                  
CONECT   28    4    5   26                                                  
CONECT   29    2                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0014363
HETATM    1  C1  UNL     1       0.480  -2.259  -1.077  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.686  -0.898  -1.246  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.850   0.076  -0.298  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.358   0.613   0.185  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.627   0.187  -0.244  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.356   0.718  -1.376  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.784   0.305  -1.120  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.474   1.178  -0.103  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.734   0.514   0.364  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.387  -0.808   0.983  1.00  0.00           C  
HETATM   11  N2  UNL     1      -4.744  -1.667   0.009  1.00  0.00           N  
HETATM   12  C9  UNL     1      -3.581  -1.095  -0.576  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.451  -0.851   0.383  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.239   1.595   1.139  1.00  0.00           C  
HETATM   15  F1  UNL     1      -1.391   2.146   1.638  1.00  0.00           F  
HETATM   16  C12 UNL     1       0.977   2.029   1.596  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.156   1.496   1.114  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.371   1.966   1.589  1.00  0.00           C  
HETATM   19  O2  UNL     1       3.351   2.858   2.457  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.523   1.433   1.087  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.812   1.912   1.572  1.00  0.00           C  
HETATM   22  O3  UNL     1       6.853   1.392   1.081  1.00  0.00           O  
HETATM   23  O4  UNL     1       5.940   2.890   2.526  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.401   0.452   0.130  1.00  0.00           C  
HETATM   25  N3  UNL     1       3.241  -0.028  -0.354  1.00  0.00           N  
HETATM   26  C18 UNL     1       3.193  -1.046  -1.389  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.716  -2.392  -1.166  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.569  -1.470  -1.937  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.078   0.505   0.151  1.00  0.00           C  
HETATM   30  H1  UNL     1       0.943  -2.760  -1.983  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.572  -2.589  -1.062  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.993  -2.608  -0.176  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.249   1.814  -1.477  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.051   0.222  -2.330  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.387   0.293  -2.056  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.830   1.419   0.740  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.744   2.142  -0.585  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.239   1.132   1.143  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.373   0.337  -0.519  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.365  -1.310   1.232  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.840  -0.721   1.924  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.492  -2.538   0.483  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.280  -1.725  -1.439  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.903  -1.736   0.684  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.920  -0.319   1.266  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.018   2.798   2.343  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.938   3.870   2.287  1.00  0.00           H  
HETATM   48  H19 UNL     1       5.366   0.075  -0.224  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.583  -0.716  -2.267  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.243  -3.254  -1.666  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.949  -2.637  -0.089  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.644  -1.740  -3.022  1.00  0.00           H  
HETATM   53  H24 UNL     1       5.499  -1.199  -1.489  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   14
CONECT    5    6   13
CONECT    6    7   33   34
CONECT    7    8   12   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42
CONECT   12   13   43
CONECT   13   44   45
CONECT   14   15   16   16
CONECT   16   17   46
CONECT   17   18   29   29
CONECT   18   19   19   20
CONECT   20   21   24   24
CONECT   21   22   22   23
CONECT   23   47
CONECT   24   25   48
CONECT   25   26   29
CONECT   26   27   28   49
CONECT   27   28   50   51
CONECT   28   52   53
END

HMDB0014363
     RDKit          3D
Moxifloxacin
 53 57  0  0  0  0  0  0  0  0999 V2000
    0.4801   -2.2586   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -0.8979   -1.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    0.0762   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.6129    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    0.1871   -0.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    0.7181   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    0.3047   -1.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740    1.1784   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344    0.5141    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3874   -0.8083    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441   -1.6667    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -1.0955   -0.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4512   -0.8512    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    1.5949    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    2.1458    1.6376 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    2.0286    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    1.4958    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    1.9661    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    2.8582    2.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    1.4329    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.9120    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525    1.3918    1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    2.8900    2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    0.4520    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -0.0282   -0.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -1.0462   -1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -2.3919   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687   -1.4703   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    0.5048    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -2.7598   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -2.5886   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -2.6079   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485    1.8140   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.2221   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867    0.2935   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296    1.4191    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    2.1420   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388    1.1317    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3733    0.3367   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650   -1.3101    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -0.7210    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -2.5383    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.7252   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.7356    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -0.3186    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    2.7983    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    3.8701    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    0.0747   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -0.7162   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -3.2543   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.6367   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -1.7401   -3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -1.1990   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29  3  1  0
 13  5  1  0
 29 17  2  0
 12  7  1  0
 28 26  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 16 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-((4as,7as)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylic acid	ChEBI
1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-((4as,7as)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylate	Generator
BAY 12-8039	HMDB
Avalox	HMDB
Actira	HMDB
Izilox	HMDB
1-Cyclopropyl--7-(2,8-diazabicyclo(4.3.0)non-8-yl)-6-fluoro-8-methoxy-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid	HMDB
Proflox	HMDB
Avelox	HMDB
Octegra	HMDB
Moxifloxacin hydrochloride	HMDB

Chemical Formula

C₂₁H₂₄FN₃O₄

Average Molecular Weight

401.4314

Monoisotopic Molecular Weight

401.175084476

IUPAC Name

7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

moxifloxacin

CAS Registry Number

354812-41-2

SMILES

[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O

InChI Identifier

InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1

InChI Key

FABPRXSRWADJSP-MEDUHNTESA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-3-carboxylic acid
Fluoroquinolone
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyrrolopyridine
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Methoxyaniline
Anisole
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Alkyl aryl ether
Aryl halide
Aryl fluoride
Benzenoid
Piperidine
Pyridine
Heteroaromatic compound
Vinylogous amide
Pyrrolidine
Amino acid or derivatives
Tertiary amine
Amino acid
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Azacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Amine
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organohalogen compound
Organofluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:63611 )
cyclopropanes (CHEBI:63611 )
quinolone antibiotic (CHEBI:63611 )
fluoroquinolone antibiotic (CHEBI:63611 )
quinolone (CHEBI:63611 )
quinolinemonocarboxylic acid (CHEBI:63611 )
pyrrolidinopiperidine (CHEBI:63611 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0014363)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	238 - 242 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.17 g/L	Not Available
LogP	2.9	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	0.01	ALOGPS
logP	-0.5	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.69	ChemAxon
pKa (Strongest Basic)	9.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.22 m³·mol⁻¹	ChemAxon
Polarizability	41.24 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
DeepCCS	[M-2H]-	227.634	30932474
DeepCCS	[M+Na]+	203.01	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.9	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	192.1	32859911
AllCCS	[M+HCOO]-	192.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moxifloxacin	[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O	4140.9	Standard polar	33892256
Moxifloxacin	[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O	3103.5	Standard non polar	33892256
Moxifloxacin	[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O	3892.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Moxifloxacin,1TMS,isomer #1	COC1=C(N2C[C@@H]3CCCN[C@@H]3C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C)C2=O	3488.8	Semi standard non polar	33892256
Moxifloxacin,1TMS,isomer #2	COC1=C(N2C[C@@H]3CCCN([Si](C)(C)C)[C@@H]3C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O)C2=O	3460.7	Semi standard non polar	33892256
Moxifloxacin,2TMS,isomer #1	COC1=C(N2C[C@@H]3CCCN([Si](C)(C)C)[C@@H]3C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C)C2=O	3370.3	Semi standard non polar	33892256
Moxifloxacin,2TMS,isomer #1	COC1=C(N2C[C@@H]3CCCN([Si](C)(C)C)[C@@H]3C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C)C2=O	3363.2	Standard non polar	33892256
Moxifloxacin,2TMS,isomer #1	COC1=C(N2C[C@@H]3CCCN([Si](C)(C)C)[C@@H]3C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C)C2=O	4284.6	Standard polar	33892256
Moxifloxacin,1TBDMS,isomer #1	COC1=C(N2C[C@@H]3CCCN[C@@H]3C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	3657.6	Semi standard non polar	33892256
Moxifloxacin,1TBDMS,isomer #2	COC1=C(N2C[C@@H]3CCCN([Si](C)(C)C(C)(C)C)[C@@H]3C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O)C2=O	3712.7	Semi standard non polar	33892256
Moxifloxacin,2TBDMS,isomer #1	COC1=C(N2C[C@@H]3CCCN([Si](C)(C)C(C)(C)C)[C@@H]3C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	3787.6	Semi standard non polar	33892256
Moxifloxacin,2TBDMS,isomer #1	COC1=C(N2C[C@@H]3CCCN([Si](C)(C)C(C)(C)C)[C@@H]3C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	3777.3	Standard non polar	33892256
Moxifloxacin,2TBDMS,isomer #1	COC1=C(N2C[C@@H]3CCCN([Si](C)(C)C(C)(C)C)[C@@H]3C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	4391.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Moxifloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vk-2009000000-a015086b9091b8f0a01c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moxifloxacin GC-MS (1 TMS) - 70eV, Positive	splash10-0532-9002800000-074d91d14e42a22095e2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moxifloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moxifloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moxifloxacin LC-ESI-qTof , Positive-QTOF	splash10-0udi-0391000000-7a74ddcc516a82243c1a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moxifloxacin , positive-QTOF	splash10-0udi-0176900000-5ca9cd234a2a93f05658	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moxifloxacin , positive-QTOF	splash10-0udi-0391000000-7a74ddcc516a82243c1a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moxifloxacin 35V, Positive-QTOF	splash10-0f89-0019400000-cf921582bd429011cbc3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxifloxacin 10V, Positive-QTOF	splash10-0udi-1007900000-e058a02aff7730448f35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxifloxacin 20V, Positive-QTOF	splash10-0kal-7009100000-20887d53097f34d4f8db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxifloxacin 40V, Positive-QTOF	splash10-000x-9001000000-488b7c8794d94ce095f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxifloxacin 10V, Negative-QTOF	splash10-0pb9-0009400000-a8b883ca06c5e9c9fcf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxifloxacin 20V, Negative-QTOF	splash10-0adl-0009000000-d8b9065b2e67e4a5b7e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxifloxacin 40V, Negative-QTOF	splash10-01qc-1059000000-907a920eb60e4817917f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxifloxacin 10V, Negative-QTOF	splash10-0udi-0000900000-d6fe7783fba51472650a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxifloxacin 20V, Negative-QTOF	splash10-0udi-0004900000-3c89b98713ba31eddc16	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxifloxacin 40V, Negative-QTOF	splash10-0a5a-0349000000-f4d9d1179ea22e822323	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxifloxacin 10V, Positive-QTOF	splash10-0udi-0000900000-837f69f2637af670669c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxifloxacin 20V, Positive-QTOF	splash10-001i-0009000000-bc46ed10c6db6c000697	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxifloxacin 40V, Positive-QTOF	splash10-0002-5229000000-23e84289b8d0e4a64ce8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00218	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00218	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00218

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

134802

KEGG Compound ID

C07663

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Moxifloxacin

METLIN ID

Not Available

PubChem Compound

152946

PDB ID

MFX

ChEBI ID

63611

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

Ginsburg AS, Hooper N, Parrish N, Dooley KE, Dorman SE, Booth J, Diener-West M, Merz WG, Bishai WR, Sterling TR: Fluoroquinolone resistance in patients with newly diagnosed tuberculosis. Clin Infect Dis. 2003 Dec 1;37(11):1448-52. Epub 2003 Nov 4. [PubMed:14614666 ]

Enzymes

Enzyme Details

1. DNA topoisomerase 2-alpha

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Control of topological states of DNA by transient breakage and subsequent rejoining of DNA strands. Topoisomerase II makes double-strand breaks
Gene Name:: TOP2A
Uniprot ID:: P11388
Molecular weight:: 174383.9

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Reuveni D, Halperin D, Shalit I, Priel E, Fabian I: Moxifloxacin enhances etoposide-induced cytotoxic, apoptotic and anti-topoisomerase II effects in a human colon carcinoma cell line. Int J Oncol. 2010 Aug;37(2):463-71. [PubMed:20596674 ]
Wohlkonig A, Chan PF, Fosberry AP, Homes P, Huang J, Kranz M, Leydon VR, Miles TJ, Pearson ND, Perera RL, Shillings AJ, Gwynn MN, Bax BD: Structural basis of quinolone inhibition of type IIA topoisomerases and target-mediated resistance. Nat Struct Mol Biol. 2010 Sep;17(9):1152-3. doi: 10.1038/nsmb.1892. Epub 2010 Aug 29. [PubMed:20802486 ]

Showing metabocard for Moxifloxacin (HMDB0014363)

MOL for HMDB0014363 (Moxifloxacin)

3D MOL for HMDB0014363 (Moxifloxacin)

3D SDF for HMDB0014363 (Moxifloxacin)

3D-SDF for HMDB0014363 (Moxifloxacin)

PDB for HMDB0014363 (Moxifloxacin)

3D PDB for HMDB0014363 (Moxifloxacin)

SMILES for HMDB0014363 (Moxifloxacin)

INCHI for HMDB0014363 (Moxifloxacin)

Structure for HMDB0014363 (Moxifloxacin)

3D Structure for HMDB0014363 (Moxifloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References