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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:32:34 UTC

Update Date

2021-09-26 23:15:57 UTC

HMDB ID

HMDB0258796

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Temafloxacin

Description

Temafloxacin belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Temafloxacin is a drug which is used for the treatment of lower respiratory tract infections, genital and urinary infections like prostatitis, and skin infections. Based on a literature review a significant number of articles have been published on Temafloxacin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Temafloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Temafloxacin 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

1405
  Mrv0541 02231215282D          

 30 33  0  0  1  0            999 V2000
    7.1488    2.0824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -0.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553   -1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0258796
     RDKit          3D
Temafloxacin
 48 51  0  0  0  0  0  0  0  0999 V2000
    3.6343   -2.8486    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.4064    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.1584   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.2305   -0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.0168   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    0.4458   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.1897   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    2.5493   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    3.1438   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    2.3834   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    3.0115   -0.7800 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    3.2609   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042    4.4914   -0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    2.6145   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    3.3008   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906    2.6860    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    4.6875   -0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    1.2549    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    0.5334    0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -0.8722    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.7514   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -3.1157   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -3.6297    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -4.9883    0.8590 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -2.7619    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -1.3896    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.5789    2.5316 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    0.8410   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -0.2269   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129   -1.1101    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -3.2482    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -2.9550    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -3.4411    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -0.7851    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -1.8187   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -1.3495    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -0.6178   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    4.1982   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    5.2628    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    0.6998    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -1.3841   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -3.8012   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -3.1195    2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102    1.5595   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.3724   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    0.3712   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -0.7302   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -2.0165   -0.3313 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
  4 28  1  0
 28 29  1  0
 29 30  1  0
 30  2  1  0
 10  5  1  0
 26 20  1  0
 19  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  6 37  1  0
  9 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
 28 44  1  0
 28 45  1  0
 29 46  1  0
 29 47  1  0
 30 48  1  0
M  END

1405
  Mrv0541 02231215282D          

 30 33  0  0  1  0            999 V2000
    7.1488    2.0824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -0.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553   -1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258796

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CN(CCN1)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C1=C(F)C=C(F)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)

> <INCHI_KEY>
QKDHBVNJCZBTMR-UHFFFAOYSA-N

> <FORMULA>
C21H18F3N3O3

> <MOLECULAR_WEIGHT>
417.3811

> <EXACT_MASS>
417.130026072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.69955051388886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.0832036777753498

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.602473701997453

> <JCHEM_PKA_STRONGEST_BASIC>
8.76403274529935

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
104.5341

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temafloxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258796
     RDKit          3D
Temafloxacin
 48 51  0  0  0  0  0  0  0  0999 V2000
    3.6343   -2.8486    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.4064    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.1584   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.2305   -0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.0168   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    0.4458   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.1897   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    2.5493   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    3.1438   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    2.3834   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    3.0115   -0.7800 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    3.2609   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042    4.4914   -0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    2.6145   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    3.3008   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906    2.6860    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    4.6875   -0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    1.2549    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    0.5334    0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -0.8722    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.7514   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -3.1157   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -3.6297    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -4.9883    0.8590 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -2.7619    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -1.3896    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.5789    2.5316 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    0.8410   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -0.2269   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129   -1.1101    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -3.2482    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -2.9550    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -3.4411    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -0.7851    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -1.8187   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -1.3495    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -0.6178   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    4.1982   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    5.2628    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    0.6998    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -1.3841   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -3.8012   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -3.1195    2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102    1.5595   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.3724   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    0.3712   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -0.7302   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -2.0165   -0.3313 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
  4 28  1  0
 28 29  1  0
 29 30  1  0
 30  2  1  0
 10  5  1  0
 26 20  1  0
 19  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  6 37  1  0
  9 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
 28 44  1  0
 28 45  1  0
 29 46  1  0
 29 47  1  0
 30 48  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1405                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0      13.344   3.887   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       5.241  -0.770   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0       7.908  -5.390   0.000  0.00  0.00           F+0
HETATM    4  O   UNK     0       7.908   5.390   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.907   3.080   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.241   5.390   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      13.344   0.733   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      16.006  -0.817   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       7.908   0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.669  -1.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.338  -0.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.681   1.498   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.012   0.723   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.014   1.508   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.663  -3.122   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.618   0.717   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.242   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.014   3.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.242   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.618   3.903   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.908   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.574   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.574   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.908  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.574  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.242  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.241   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.574  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.242  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.908  -3.850   0.000  0.00  0.00           C+0
CONECT    1   18                                                            
CONECT    2   25                                                            
CONECT    3   30                                                            
CONECT    4   21                                                            
CONECT    5   27                                                            
CONECT    6   27                                                            
CONECT    7   11   12   14                                                  
CONECT    8   10   13                                                       
CONECT    9   17   22   24                                                  
CONECT   10    8   11   15                                                  
CONECT   11    7   10                                                       
CONECT   12    7   13                                                       
CONECT   13    8   12                                                       
CONECT   14    7   16   18                                                  
CONECT   15   10                                                            
CONECT   16   14   17                                                       
CONECT   17    9   16   19                                                  
CONECT   18    1   14   20                                                  
CONECT   19   17   20   21                                                  
CONECT   20   18   19                                                       
CONECT   21    4   19   23                                                  
CONECT   22    9   23                                                       
CONECT   23   21   22   27                                                  
CONECT   24    9   25   26                                                  
CONECT   25    2   24   28                                                  
CONECT   26   24   29                                                       
CONECT   27    5    6   23                                                  
CONECT   28   25   30                                                       
CONECT   29   26   30                                                       
CONECT   30    3   28   29                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0258796
HETATM    1  C1  UNL     1       3.634  -2.849   1.202  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.631  -1.406   0.789  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.357  -1.158  -0.005  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.305   0.230  -0.387  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.121   1.017  -0.383  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.130   0.446  -0.186  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.299   1.190  -0.192  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.253   2.549  -0.400  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.035   3.144  -0.598  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.112   2.383  -0.587  1.00  0.00           C  
HETATM   11  F1  UNL     1       2.314   3.012  -0.780  1.00  0.00           F  
HETATM   12  C10 UNL     1      -2.438   3.261  -0.400  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.404   4.491  -0.588  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.635   2.615  -0.196  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.916   3.301  -0.184  1.00  0.00           C  
HETATM   16  O2  UNL     1      -5.991   2.686   0.004  1.00  0.00           O  
HETATM   17  O3  UNL     1      -5.009   4.687  -0.383  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.620   1.255   0.006  1.00  0.00           C  
HETATM   19  N2  UNL     1      -2.484   0.533   0.012  1.00  0.00           N  
HETATM   20  C14 UNL     1      -2.486  -0.872   0.222  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.302  -1.751  -0.822  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.309  -3.116  -0.590  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.495  -3.630   0.672  1.00  0.00           C  
HETATM   24  F2  UNL     1      -2.495  -4.988   0.859  1.00  0.00           F  
HETATM   25  C18 UNL     1      -2.679  -2.762   1.721  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.673  -1.390   1.486  1.00  0.00           C  
HETATM   27  F3  UNL     1      -2.855  -0.579   2.532  1.00  0.00           F  
HETATM   28  C20 UNL     1       3.542   0.841  -0.814  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.611  -0.227  -1.082  1.00  0.00           C  
HETATM   30  N3  UNL     1       4.813  -1.110   0.018  1.00  0.00           N  
HETATM   31  H1  UNL     1       4.686  -3.248   1.140  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.204  -2.955   2.201  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.030  -3.441   0.475  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.554  -0.785   1.704  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.284  -1.819  -0.886  1.00  0.00           H  
HETATM   36  H6  UNL     1       1.505  -1.350   0.686  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.197  -0.618  -0.025  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.006   4.198  -0.760  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.751   5.263   0.428  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.540   0.700   0.171  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.150  -1.384  -1.846  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.161  -3.801  -1.431  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.830  -3.120   2.730  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.910   1.560  -0.070  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.438   1.372  -1.802  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.545   0.371  -1.297  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.339  -0.730  -2.028  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.196  -2.016  -0.331  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   30   34
CONECT    3    4   35   36
CONECT    4    5   28
CONECT    5    6    6   10
CONECT    6    7   37
CONECT    7    8    8   19
CONECT    8    9   12
CONECT    9   10   10   38
CONECT   10   11
CONECT   12   13   13   14
CONECT   14   15   18   18
CONECT   15   16   16   17
CONECT   17   39
CONECT   18   19   40
CONECT   19   20
CONECT   20   21   21   26
CONECT   21   22   41
CONECT   22   23   23   42
CONECT   23   24   25
CONECT   25   26   26   43
CONECT   26   27
CONECT   28   29   44   45
CONECT   29   30   46   47
CONECT   30   48
END

HMDB0258796
     RDKit          3D
Temafloxacin
 48 51  0  0  0  0  0  0  0  0999 V2000
    3.6343   -2.8486    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.4064    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.1584   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.2305   -0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.0168   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    0.4458   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.1897   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    2.5493   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    3.1438   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    2.3834   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    3.0115   -0.7800 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    3.2609   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042    4.4914   -0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    2.6145   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    3.3008   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906    2.6860    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    4.6875   -0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    1.2549    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    0.5334    0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -0.8722    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.7514   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -3.1157   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -3.6297    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -4.9883    0.8590 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -2.7619    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -1.3896    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.5789    2.5316 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    0.8410   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -0.2269   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129   -1.1101    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -3.2482    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -2.9550    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -3.4411    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -0.7851    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -1.8187   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -1.3495    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -0.6178   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    4.1982   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    5.2628    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    0.6998    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -1.3841   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -3.8012   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -3.1195    2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102    1.5595   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.3724   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    0.3712   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -0.7302   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -2.0165   -0.3313 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
  4 28  1  0
 28 29  1  0
 29 30  1  0
 30  2  1  0
 10  5  1  0
 26 20  1  0
 19  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  6 37  1  0
  9 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
 28 44  1  0
 28 45  1  0
 29 46  1  0
 29 47  1  0
 30 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Omniflox	ChEMBL
Temafloxacin hydrochloride	MeSH
1-(2,4-Difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-7-(3-methyl-1-piperazinyl)quinoline-3-carboxylic acid, hydrochloride	MeSH
1-(2,4-Difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate	Generator

Chemical Formula

C₂₁H₁₈F₃N₃O₃

Average Molecular Weight

417.3811

Monoisotopic Molecular Weight

417.130026072

IUPAC Name

1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

temafloxacin

CAS Registry Number

Not Available

SMILES

CC1CN(CCN1)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C1=C(F)C=C(F)C=C1)C(O)=O

InChI Identifier

InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)

InChI Key

QKDHBVNJCZBTMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
1-naphthol
Indazole
Benzopyrazole
1-hydroxy-2-unsubstituted benzenoid
Heteroaromatic compound
Vinylogous amide
Secondary ketimine
Pyrazole
Azole
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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)

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	0.94	ALOGPS
logP	1.08	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5.6	ChemAxon
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.88 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.53 m³·mol⁻¹	ChemAxon
Polarizability	39.7 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+H]+	195.719	30932474
DeepCCS	[M-H]-	193.324	30932474
DeepCCS	[M-2H]-	226.237	30932474
DeepCCS	[M+Na]+	201.632	30932474
AllCCS	[M+H]+	194.2	32859911
AllCCS	[M+H-H2O]+	191.6	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.3	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	191.7	32859911
AllCCS	[M+HCOO]-	191.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Temafloxacin	CC1CN(CCN1)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C1=C(F)C=C(F)C=C1)C(O)=O	3915.4	Standard polar	33892256
Temafloxacin	CC1CN(CCN1)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C1=C(F)C=C(F)C=C1)C(O)=O	2819.3	Standard non polar	33892256
Temafloxacin	CC1CN(CCN1)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C1=C(F)C=C(F)C=C1)C(O)=O	3594.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Temafloxacin,2TMS,isomer #1	CC1CN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C)=CN3C2=CC=C(F)C=C2F)CCN1[Si](C)(C)C	3303.4	Semi standard non polar	33892256
Temafloxacin,2TMS,isomer #1	CC1CN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C)=CN3C2=CC=C(F)C=C2F)CCN1[Si](C)(C)C	3334.5	Standard non polar	33892256
Temafloxacin,2TMS,isomer #1	CC1CN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C)=CN3C2=CC=C(F)C=C2F)CCN1[Si](C)(C)C	3809.0	Standard polar	33892256
Temafloxacin,2TBDMS,isomer #1	CC1CN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN3C2=CC=C(F)C=C2F)CCN1[Si](C)(C)C(C)(C)C	3709.4	Semi standard non polar	33892256
Temafloxacin,2TBDMS,isomer #1	CC1CN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN3C2=CC=C(F)C=C2F)CCN1[Si](C)(C)C(C)(C)C	3717.0	Standard non polar	33892256
Temafloxacin,2TBDMS,isomer #1	CC1CN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN3C2=CC=C(F)C=C2F)CCN1[Si](C)(C)C(C)(C)C	3935.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Temafloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1009400000-402aa2309a57f349b946	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temafloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temafloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temafloxacin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temafloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temafloxacin 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 - Temafloxacin 10V, Positive-QTOF	splash10-014i-0002900000-38f350e68ba9454027af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temafloxacin 20V, Positive-QTOF	splash10-0fk9-4009600000-c025712de0e9576f622f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temafloxacin 40V, Positive-QTOF	splash10-052g-7009000000-553976dd072c772143e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temafloxacin 10V, Negative-QTOF	splash10-00xr-0009400000-5c34be76f1acb6c0bafc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temafloxacin 20V, Negative-QTOF	splash10-00di-0019000000-8300af38470435203d35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temafloxacin 40V, Negative-QTOF	splash10-0a4i-9013000000-2fee273d3fd88571f1f4	2016-08-03	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

DB01405

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

54143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Temafloxacin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

77796

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 Temafloxacin (HMDB0258796)

MOL for HMDB0258796 (Temafloxacin)

3D MOL for HMDB0258796 (Temafloxacin)

3D SDF for HMDB0258796 (Temafloxacin)

3D-SDF for HMDB0258796 (Temafloxacin)

PDB for HMDB0258796 (Temafloxacin)

3D PDB for HMDB0258796 (Temafloxacin)

SMILES for HMDB0258796 (Temafloxacin)

INCHI for HMDB0258796 (Temafloxacin)

Structure for HMDB0258796 (Temafloxacin)

3D Structure for HMDB0258796 (Temafloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra