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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 01:07:37 UTC

Update Date

2021-08-27 01:07:37 UTC

HMDB ID

HMDB0242136

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulfociprofloxacin

Description

Sulfociprofloxacin, also known as bay-S 9435, 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. Sulfociprofloxacin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Sulfociprofloxacin.

Structure

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

  Mrv1652308272103172D          

 28 31  0  0  0  0            999 V2000
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   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
   -2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 17  1  0  0  0  0
 28 20  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END

HMDB0242136
     RDKit          3D
Sulfociprofloxacin
 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.8541   -0.4786    3.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988    0.3600    2.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1526    1.4699    2.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    0.1764    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    1.1301    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    0.9268    0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.8828   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    2.4710   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    1.4325   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.1617    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -0.3110    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -1.4010    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -1.5241   -0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -1.5874    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -0.5600    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -0.5297   -1.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    0.9688   -1.5750 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0668    2.1416   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    1.1542   -3.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3686    1.0323   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -0.5627   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -1.5947   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -2.3375    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -3.4050    1.7246 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -2.2070    2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -1.1106    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -0.9371    2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -1.7915    3.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696    2.4242    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    2.0127    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    2.5447    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    2.2194   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    3.4923   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    1.7374   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    0.4394   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    0.4398   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -2.6033    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -1.3060    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.4464    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -0.8240    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    1.7034   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150   -0.8074   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    0.4455   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -2.6156   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -1.4402   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -2.9556    2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 16 21  1  0
 21 22  1  0
 12 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27  4  1  0
  9  7  1  0
 26 10  1  0
 22 13  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 25 46  1  0
M  END

  Mrv1652308272103172D          

 28 31  0  0  0  0            999 V2000
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   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
   -2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 17  1  0  0  0  0
 28 20  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242136

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-10H,1-6H2,(H,23,24)(H,25,26,27)

> <INCHI_KEY>
SDLYZOYQWKDWJG-UHFFFAOYSA-N

> <FORMULA>
C17H18FN3O6S

> <MOLECULAR_WEIGHT>
411.4

> <EXACT_MASS>
411.090034649

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.746612021967735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.38216909271932326

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.060085381969535

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5427199818038506

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15780148978628883

> <JCHEM_POLAR_SURFACE_AREA>
118.46000000000001

> <JCHEM_REFRACTIVITY>
98.34559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)quinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242136
     RDKit          3D
Sulfociprofloxacin
 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.8541   -0.4786    3.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988    0.3600    2.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1526    1.4699    2.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    0.1764    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    1.1301    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    0.9268    0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.8828   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    2.4710   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    1.4325   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.1617    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -0.3110    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -1.4010    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -1.5241   -0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -1.5874    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -0.5600    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -0.5297   -1.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    0.9688   -1.5750 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0668    2.1416   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    1.1542   -3.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3686    1.0323   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -0.5627   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -1.5947   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -2.3375    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -3.4050    1.7246 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -2.2070    2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -1.1106    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -0.9371    2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -1.7915    3.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696    2.4242    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    2.0127    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    2.5447    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    2.2194   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    3.4923   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    1.7374   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    0.4394   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    0.4398   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -2.6033    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -1.3060    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.4464    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -0.8240    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    1.7034   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150   -0.8074   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    0.4455   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -2.6156   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -1.4402   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -2.9556    2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 16 21  1  0
 21 22  1  0
 12 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27  4  1  0
  9  7  1  0
 26 10  1  0
 22 13  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.105  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0      -0.000   4.620   0.000  0.00  0.00           F+0
HETATM   19  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.771   0.564   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.231  -2.104   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      -4.001  -0.770   0.000  0.00  0.00           S+0
CONECT    1    2   10                                                       
CONECT    2    1   10                                                       
CONECT    3    5   19                                                       
CONECT    4    6   19                                                       
CONECT    5    3   20                                                       
CONECT    6    4   20                                                       
CONECT    7   11   13                                                       
CONECT    8   14   15                                                       
CONECT    9   12   21                                                       
CONECT   10    1    2   21                                                  
CONECT   11    7   14   16                                                  
CONECT   12    9   16   17                                                  
CONECT   13    7   15   18                                                  
CONECT   14    8   11   21                                                  
CONECT   15    8   13   19                                                  
CONECT   16   11   12   22                                                  
CONECT   17   12   23   24                                                  
CONECT   18   13                                                            
CONECT   19    3    4   15                                                  
CONECT   20    5    6   28                                                  
CONECT   21    9   10   14                                                  
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   17                                                            
CONECT   25   28                                                            
CONECT   26   28                                                            
CONECT   27   28                                                            
CONECT   28   20   25   26   27                                             
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0242136
HETATM    1  O1  UNL     1      -5.854  -0.479   3.448  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.399   0.360   2.644  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.153   1.470   2.329  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.089   0.176   2.040  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.603   1.130   1.143  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.390   0.927   0.606  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.821   1.883  -0.338  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.770   2.471  -1.348  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.814   1.433  -1.762  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.630  -0.162   0.904  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.389  -0.311   0.317  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.428  -1.401   0.584  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.696  -1.524  -0.036  1.00  0.00           N  
HETATM   14  C10 UNL     1       2.919  -1.587   0.741  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.893  -0.560   0.237  1.00  0.00           C  
HETATM   16  N3  UNL     1       4.049  -0.530  -1.174  1.00  0.00           N  
HETATM   17  S1  UNL     1       4.860   0.969  -1.575  1.00  0.00           S  
HETATM   18  O3  UNL     1       4.067   2.142  -1.031  1.00  0.00           O  
HETATM   19  O4  UNL     1       4.917   1.154  -3.068  1.00  0.00           O  
HETATM   20  O5  UNL     1       6.369   1.032  -0.869  1.00  0.00           O  
HETATM   21  C12 UNL     1       2.839  -0.563  -1.931  1.00  0.00           C  
HETATM   22  C13 UNL     1       1.855  -1.595  -1.482  1.00  0.00           C  
HETATM   23  C14 UNL     1      -0.057  -2.337   1.469  1.00  0.00           C  
HETATM   24  F1  UNL     1       0.754  -3.405   1.725  1.00  0.00           F  
HETATM   25  C15 UNL     1      -1.302  -2.207   2.071  1.00  0.00           C  
HETATM   26  C16 UNL     1      -2.103  -1.111   1.791  1.00  0.00           C  
HETATM   27  C17 UNL     1      -3.343  -0.937   2.363  1.00  0.00           C  
HETATM   28  O6  UNL     1      -3.764  -1.792   3.159  1.00  0.00           O  
HETATM   29  H1  UNL     1      -5.770   2.424   2.394  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.149   2.013   0.863  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.023   2.545   0.032  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.848   2.219  -1.304  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.591   3.492  -1.750  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.914   1.737  -2.352  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.238   0.439  -2.024  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.025   0.440  -0.380  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.347  -2.603   0.716  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.657  -1.306   1.781  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.654   0.446   0.619  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.894  -0.824   0.686  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.921   1.703  -1.301  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.115  -0.807  -2.991  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.342   0.446  -1.989  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.207  -2.616  -1.730  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.907  -1.440  -2.022  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.651  -2.956   2.758  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5    5   27
CONECT    5    6   30
CONECT    6    7   10
CONECT    7    8    9   31
CONECT    8    9   32   33
CONECT    9   34   35
CONECT   10   11   11   26
CONECT   11   12   36
CONECT   12   13   23   23
CONECT   13   14   22
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   21
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   41
CONECT   21   22   42   43
CONECT   22   44   45
CONECT   23   24   25
CONECT   25   26   26   46
CONECT   26   27
CONECT   27   28   28
END

HMDB0242136
     RDKit          3D
Sulfociprofloxacin
 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.8541   -0.4786    3.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988    0.3600    2.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1526    1.4699    2.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    0.1764    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    1.1301    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    0.9268    0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.8828   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    2.4710   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    1.4325   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.1617    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -0.3110    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -1.4010    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -1.5241   -0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -1.5874    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -0.5600    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -0.5297   -1.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    0.9688   -1.5750 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0668    2.1416   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    1.1542   -3.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3686    1.0323   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -0.5627   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -1.5947   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -2.3375    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -3.4050    1.7246 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -2.2070    2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -1.1106    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -0.9371    2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -1.7915    3.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696    2.4242    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    2.0127    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    2.5447    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    2.2194   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    3.4923   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    1.7374   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    0.4394   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    0.4398   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -2.6033    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -1.3060    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.4464    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -0.8240    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    1.7034   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150   -0.8074   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    0.4455   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -2.6156   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -1.4402   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -2.9556    2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 16 21  1  0
 21 22  1  0
 12 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27  4  1  0
  9  7  1  0
 26 10  1  0
 22 13  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 25 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-sulfopiperazino)-3-quinolinecarboxylic acid	ChEBI
Bay S 9435	ChEBI
Bay-S 9435	ChEBI
BAY-S-9435	ChEBI
Ciprofloxacin piperazinyl-N(4)-sulfate	ChEBI
SulfO-ciprofloxacin	ChEBI
1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-sulfopiperazino)-3-quinolinecarboxylate	Generator
1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-sulphopiperazino)-3-quinolinecarboxylate	Generator
1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-sulphopiperazino)-3-quinolinecarboxylic acid	Generator
Ciprofloxacin piperazinyl-N(4)-sulfuric acid	Generator
Ciprofloxacin piperazinyl-N(4)-sulphate	Generator
Ciprofloxacin piperazinyl-N(4)-sulphuric acid	Generator
SulphO-ciprofloxacin	Generator
Sulphociprofloxacin	Generator
1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-sulfO-1-piperazinyl)-3-quinolinecarboxylic acid	HMDB
Sulfociprofloxacin, sodium salt	HMDB

Chemical Formula

C₁₇H₁₈FN₃O₆S

Average Molecular Weight

411.4

Monoisotopic Molecular Weight

411.090034649

IUPAC Name

1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)quinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O

InChI Identifier

InChI=1S/C17H18FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-10H,1-6H2,(H,23,24)(H,25,26,27)

InChI Key

SDLYZOYQWKDWJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-3-carboxylic acid
Fluoroquinolone
N-arylpiperazine
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aryl fluoride
Aryl halide
1,4-diazinane
Sulfuric acid monoamide
Piperazine
Pyridine
Benzenoid
Vinylogous amide
Heteroaromatic compound
Organic sulfuric acid or derivatives
Amino acid
Tertiary amine
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organooxygen compound
Organofluoride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	-0.01	ALOGPS
logP	-0.38	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.35 m³·mol⁻¹	ChemAxon
Polarizability	38.75 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]+	188.291	30932474
DeepCCS	[M-H]-	185.884	30932474
DeepCCS	[M-2H]-	220.225	30932474
DeepCCS	[M+Na]+	195.933	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	186.3	32859911
AllCCS	[M+NH4]+	191.1	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	186.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfociprofloxacin	OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O	4482.8	Standard polar	33892256
Sulfociprofloxacin	OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O	2710.7	Standard non polar	33892256
Sulfociprofloxacin	OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O	4173.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfociprofloxacin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(S(=O)(=O)O[Si](C)(C)C)CC3)=C(F)C=C2C1=O	3784.9	Semi standard non polar	33892256
Sulfociprofloxacin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(S(=O)(=O)O[Si](C)(C)C)CC3)=C(F)C=C2C1=O	3573.7	Standard non polar	33892256
Sulfociprofloxacin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(S(=O)(=O)O[Si](C)(C)C)CC3)=C(F)C=C2C1=O	4720.5	Standard polar	33892256
Sulfociprofloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(S(=O)(=O)O[Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	4206.5	Semi standard non polar	33892256
Sulfociprofloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(S(=O)(=O)O[Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	4167.1	Standard non polar	33892256
Sulfociprofloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(S(=O)(=O)O[Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	4667.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfociprofloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-003u-0079000000-2739fe5f45d3bb731360	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfociprofloxacin 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfociprofloxacin 10V, Positive-QTOF	splash10-03di-0000900000-fdfe5eba5ebd7970f53a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfociprofloxacin 20V, Positive-QTOF	splash10-01ox-0029100000-b09a2cb4e45aef4af016	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfociprofloxacin 40V, Positive-QTOF	splash10-03e9-0049000000-2f1f84208b1e1a00ccf0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfociprofloxacin 10V, Negative-QTOF	splash10-03di-0002900000-1e2cb5b9dd2599602c97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfociprofloxacin 20V, Negative-QTOF	splash10-0002-0009200000-e1edde42878b8398842f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfociprofloxacin 40V, Negative-QTOF	splash10-00lv-2096000000-7c6e3887024ff1c47cc1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	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

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114121

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128781

PDB ID

Not Available

ChEBI ID

192798

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Sulfociprofloxacin (HMDB0242136)

MOL for HMDB0242136 (Sulfociprofloxacin)

3D MOL for HMDB0242136 (Sulfociprofloxacin)

3D SDF for HMDB0242136 (Sulfociprofloxacin)

3D-SDF for HMDB0242136 (Sulfociprofloxacin)

PDB for HMDB0242136 (Sulfociprofloxacin)

3D PDB for HMDB0242136 (Sulfociprofloxacin)

SMILES for HMDB0242136 (Sulfociprofloxacin)

INCHI for HMDB0242136 (Sulfociprofloxacin)

Structure for HMDB0242136 (Sulfociprofloxacin)

3D Structure for HMDB0242136 (Sulfociprofloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra