Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:16:23 UTC

Update Date

2021-09-26 23:01:38 UTC

HMDB ID

HMDB0250269

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ciprofloxacin-7-ethylenediamine

Description

Ciprofloxacin-7-ethylenediamine, also known as desethylene ciprofloxacin or 7-aea-ciprofloxcin, 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. Based on a literature review very few articles have been published on Ciprofloxacin-7-ethylenediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ciprofloxacin-7-ethylenediamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ciprofloxacin-7-ethylenediamine 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

HMDB0250269
     RDKit          3D
Ciprofloxacin-7-ethylenediamine
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.4540    0.2872    0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -0.7968   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -0.6954   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    0.5517   -0.7849 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.8952   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    0.0268   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    0.3235    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.5508   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    2.4308   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    2.1011   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    2.9540   -1.7376 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    1.8734   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    2.9859   -0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    1.0185    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436    1.3764    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260    0.5700    0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    2.5928   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -0.1798    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578   -0.5502    0.6861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -1.7986    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -2.8290    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -3.0577    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.3996    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    1.1768   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -1.7503   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -0.7904   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -1.5078   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.7575    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    1.2336   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -0.9358    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    3.3744   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    3.4151    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -0.8582    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -1.8004    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -2.5937   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -3.3732    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139   -3.0014    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -3.8612    1.8009 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  1  0
 21 22  1  0
 10  5  1  0
 22 20  1  0
 19  7  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
 17 32  1  0
 18 33  1  0
 20 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
M  END

  Mrv1652309112109162D          

 22 24  0  0  0  0            999 V2000
    1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    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   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 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
    4.2868   -1.6500    0.0000 N   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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 F   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250269

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCNC1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16FN3O3/c16-11-5-9-13(6-12(11)18-4-3-17)19(8-1-2-8)7-10(14(9)20)15(21)22/h5-8,18H,1-4,17H2,(H,21,22)

> <INCHI_KEY>
ZYLULTURYPAERI-UHFFFAOYSA-N

> <FORMULA>
C15H16FN3O3

> <MOLECULAR_WEIGHT>
305.309

> <EXACT_MASS>
305.11756955

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.596072169320365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2-aminoethyl)amino]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-1.6064728005188522

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.200031412627105

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.7391430938823325

> <JCHEM_PKA_STRONGEST_BASIC>
9.416461648773096

> <JCHEM_POLAR_SURFACE_AREA>
95.66000000000001

> <JCHEM_REFRACTIVITY>
80.89900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2-aminoethyl)amino]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250269
     RDKit          3D
Ciprofloxacin-7-ethylenediamine
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.4540    0.2872    0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -0.7968   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -0.6954   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    0.5517   -0.7849 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.8952   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    0.0268   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    0.3235    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.5508   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    2.4308   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    2.1011   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    2.9540   -1.7376 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    1.8734   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    2.9859   -0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    1.0185    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436    1.3764    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260    0.5700    0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    2.5928   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -0.1798    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578   -0.5502    0.6861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -1.7986    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -2.8290    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -3.0577    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.3996    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    1.1768   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -1.7503   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -0.7904   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -1.5078   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.7575    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    1.2336   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -0.9358    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    3.3744   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    3.4151    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -0.8582    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -1.8004    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -2.5937   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -3.3732    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139   -3.0014    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -3.8612    1.8009 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  1  0
 21 22  1  0
 10  5  1  0
 22 20  1  0
 19  7  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
 17 32  1  0
 18 33  1  0
 20 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.437  -5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897  -5.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -2.310   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   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   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  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   19  F   UNK     0       8.002  -0.000   0.000  0.00  0.00           F+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9    4                                                  
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   11                                                            
CONECT   20    6   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0250269
HETATM    1  N1  UNL     1       5.454   0.287   0.105  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.756  -0.797  -0.560  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.265  -0.695  -0.292  1.00  0.00           C  
HETATM    4  N2  UNL     1       2.770   0.552  -0.785  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.403   0.895  -0.659  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.523   0.027  -0.055  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.827   0.323   0.090  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.255   1.551  -0.408  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.393   2.431  -1.014  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.932   2.101  -1.137  1.00  0.00           C  
HETATM   11  F1  UNL     1       1.830   2.954  -1.738  1.00  0.00           F  
HETATM   12  C9  UNL     1      -2.567   1.873  -0.284  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.951   2.986  -0.736  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.446   1.018   0.314  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.844   1.376   0.439  1.00  0.00           C  
HETATM   16  O2  UNL     1      -5.626   0.570   0.993  1.00  0.00           O  
HETATM   17  O3  UNL     1      -5.269   2.593  -0.054  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.946  -0.180   0.782  1.00  0.00           C  
HETATM   19  N3  UNL     1      -1.658  -0.550   0.686  1.00  0.00           N  
HETATM   20  C13 UNL     1      -1.139  -1.799   1.175  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.878  -2.829   0.062  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.965  -3.058   1.053  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.128   0.400   1.071  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.387   1.177  -0.449  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.135  -1.750  -0.168  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.924  -0.790  -1.644  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.700  -1.508  -0.760  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.079  -0.757   0.813  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.427   1.234  -1.252  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.834  -0.936   0.341  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.722   3.374  -1.396  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.070   3.415   0.503  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.635  -0.858   1.255  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.421  -1.800   2.027  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.204  -2.594  -0.954  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.080  -3.373   0.115  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.014  -3.001   0.718  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.798  -3.861   1.801  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29
CONECT    5    6    6   10
CONECT    6    7   30
CONECT    7    8    8   19
CONECT    8    9   12
CONECT    9   10   10   31
CONECT   10   11
CONECT   12   13   13   14
CONECT   14   15   18   18
CONECT   15   16   16   17
CONECT   17   32
CONECT   18   19   33
CONECT   19   20
CONECT   20   21   22   34
CONECT   21   22   35   36
CONECT   22   37   38
END

HMDB0250269
     RDKit          3D
Ciprofloxacin-7-ethylenediamine
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.4540    0.2872    0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -0.7968   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -0.6954   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    0.5517   -0.7849 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.8952   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    0.0268   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    0.3235    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.5508   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    2.4308   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    2.1011   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    2.9540   -1.7376 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    1.8734   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    2.9859   -0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    1.0185    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436    1.3764    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260    0.5700    0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    2.5928   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -0.1798    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578   -0.5502    0.6861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -1.7986    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -2.8290    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -3.0577    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.3996    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    1.1768   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -1.7503   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -0.7904   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -1.5078   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.7575    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    1.2336   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -0.9358    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    3.3744   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    3.4151    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -0.8582    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -1.8004    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -2.5937   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -3.3732    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139   -3.0014    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -3.8612    1.8009 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  1  0
 21 22  1  0
 10  5  1  0
 22 20  1  0
 19  7  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
 17 32  1  0
 18 33  1  0
 20 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-(2-Aminoethylamino)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid	HMDB
7-AEA-ciprofloxcin	HMDB
7-Ethylenediamine ciprofloxacin	HMDB
Desethylene ciprofloxacin	HMDB
Desethylene-ciprofloxacin	HMDB

Chemical Formula

C₁₅H₁₆FN₃O₃

Average Molecular Weight

305.309

Monoisotopic Molecular Weight

305.11756955

IUPAC Name

7-[(2-aminoethyl)amino]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

7-[(2-aminoethyl)amino]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

NCCNC1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O

InChI Identifier

InChI=1S/C15H16FN3O3/c16-11-5-9-13(6-12(11)18-4-3-17)19(8-1-2-8)7-10(14(9)20)15(21)22/h5-8,18H,1-4,17H2,(H,21,22)

InChI Key

ZYLULTURYPAERI-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
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Secondary aliphatic/aromatic amine
Aryl fluoride
Aryl halide
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Amino acid
Azacycle
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organohalogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organofluoride
Organic oxide
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	0.49	ALOGPS
logP	-1.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	5.74	ChemAxon
pKa (Strongest Basic)	9.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.9 m³·mol⁻¹	ChemAxon
Polarizability	30.6 Å³	ChemAxon
Number of Rings	3	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+H]+	176.088	30932474
DeepCCS	[M-H]-	173.73	30932474
DeepCCS	[M-2H]-	206.616	30932474
DeepCCS	[M+Na]+	182.181	30932474
AllCCS	[M+H]+	168.8	32859911
AllCCS	[M+H-H2O]+	165.6	32859911
AllCCS	[M+NH4]+	171.8	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	170.8	32859911
AllCCS	[M+HCOO]-	170.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ciprofloxacin-7-ethylenediamine	NCCNC1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O	3606.2	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine	NCCNC1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O	2873.4	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine	NCCNC1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O	3266.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ciprofloxacin-7-ethylenediamine,2TMS,isomer #1	C[Si](C)(C)NCCNC1=CC2=C(C=C1F)C(=O)C(C(=O)O[Si](C)(C)C)=CN2C1CC1	3091.8	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TMS,isomer #1	C[Si](C)(C)NCCNC1=CC2=C(C=C1F)C(=O)C(C(=O)O[Si](C)(C)C)=CN2C1CC1	2797.6	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TMS,isomer #1	C[Si](C)(C)NCCNC1=CC2=C(C=C1F)C(=O)C(C(=O)O[Si](C)(C)C)=CN2C1CC1	3480.3	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N(CCN)[Si](C)(C)C)=C(F)C=C2C1=O	2856.2	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N(CCN)[Si](C)(C)C)=C(F)C=C2C1=O	2785.7	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N(CCN)[Si](C)(C)C)=C(F)C=C2C1=O	3548.6	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,2TMS,isomer #3	C[Si](C)(C)N(CCNC1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1)[Si](C)(C)C	3159.9	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TMS,isomer #3	C[Si](C)(C)N(CCNC1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1)[Si](C)(C)C	2920.6	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TMS,isomer #3	C[Si](C)(C)N(CCNC1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1)[Si](C)(C)C	3615.9	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,2TMS,isomer #4	C[Si](C)(C)NCCN(C1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1)[Si](C)(C)C	3026.1	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TMS,isomer #4	C[Si](C)(C)NCCN(C1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1)[Si](C)(C)C	2995.7	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TMS,isomer #4	C[Si](C)(C)NCCN(C1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1)[Si](C)(C)C	3450.8	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(NCCN([Si](C)(C)C)[Si](C)(C)C)=C(F)C=C2C1=O	3071.7	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(NCCN([Si](C)(C)C)[Si](C)(C)C)=C(F)C=C2C1=O	2917.8	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(NCCN([Si](C)(C)C)[Si](C)(C)C)=C(F)C=C2C1=O	3355.0	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,3TMS,isomer #2	C[Si](C)(C)NCCN(C1=CC2=C(C=C1F)C(=O)C(C(=O)O[Si](C)(C)C)=CN2C1CC1)[Si](C)(C)C	2926.2	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,3TMS,isomer #2	C[Si](C)(C)NCCN(C1=CC2=C(C=C1F)C(=O)C(C(=O)O[Si](C)(C)C)=CN2C1CC1)[Si](C)(C)C	3029.7	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,3TMS,isomer #2	C[Si](C)(C)NCCN(C1=CC2=C(C=C1F)C(=O)C(C(=O)O[Si](C)(C)C)=CN2C1CC1)[Si](C)(C)C	3200.4	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,3TMS,isomer #3	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1	3086.0	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,3TMS,isomer #3	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1	3137.4	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,3TMS,isomer #3	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1	3304.9	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(F)C=C2C1=O	3028.8	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(F)C=C2C1=O	3156.6	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(F)C=C2C1=O	3098.2	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC2=C(C=C1F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN2C1CC1	3472.3	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC2=C(C=C1F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN2C1CC1	3183.3	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC2=C(C=C1F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN2C1CC1	3588.1	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N(CCN)[Si](C)(C)C(C)(C)C)=C(F)C=C2C1=O	3349.2	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N(CCN)[Si](C)(C)C(C)(C)C)=C(F)C=C2C1=O	3179.7	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N(CCN)[Si](C)(C)C(C)(C)C)=C(F)C=C2C1=O	3623.4	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCNC1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1)[Si](C)(C)C(C)(C)C	3657.1	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCNC1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1)[Si](C)(C)C(C)(C)C	3267.5	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCNC1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1)[Si](C)(C)C(C)(C)C	3647.9	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCN(C1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1)[Si](C)(C)C(C)(C)C	3513.0	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCN(C1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1)[Si](C)(C)C(C)(C)C	3377.2	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCN(C1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1)[Si](C)(C)C(C)(C)C	3558.7	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(F)C=C2C1=O	3762.1	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(F)C=C2C1=O	3518.8	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(F)C=C2C1=O	3535.5	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(C1=CC2=C(C=C1F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN2C1CC1)[Si](C)(C)C(C)(C)C	3603.0	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(C1=CC2=C(C=C1F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN2C1CC1)[Si](C)(C)C(C)(C)C	3567.3	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(C1=CC2=C(C=C1F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN2C1CC1)[Si](C)(C)C(C)(C)C	3467.4	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1	3822.4	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1	3669.0	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC2=C(C=C1F)C(=O)C(C(=O)O)=CN2C1CC1	3488.4	Standard polar	33892256
Ciprofloxacin-7-ethylenediamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(F)C=C2C1=O	3909.2	Semi standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(F)C=C2C1=O	3830.0	Standard non polar	33892256
Ciprofloxacin-7-ethylenediamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(F)C=C2C1=O	3413.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ciprofloxacin-7-ethylenediamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q9-3290000000-89eeda1c907a8037de8a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ciprofloxacin-7-ethylenediamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ciprofloxacin-7-ethylenediamine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ciprofloxacin-7-ethylenediamine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ciprofloxacin-7-ethylenediamine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ciprofloxacin-7-ethylenediamine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ciprofloxacin-7-ethylenediamine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ciprofloxacin-7-ethylenediamine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - Ciprofloxacin-7-ethylenediamine 10V, Negative-QTOF	splash10-0udi-0059000000-306bb8248b6eac2d1ac6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ciprofloxacin-7-ethylenediamine 20V, Negative-QTOF	splash10-0fr6-2092000000-954806efcd2e39ead2d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ciprofloxacin-7-ethylenediamine 40V, Negative-QTOF	splash10-014i-0190000000-2bcc349328d0ac35272a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ciprofloxacin-7-ethylenediamine 10V, Positive-QTOF	splash10-0a4i-0019000000-721ae1776ff7224689a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ciprofloxacin-7-ethylenediamine 20V, Positive-QTOF	splash10-0072-0090000000-ae2d601a7fd112b4171a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ciprofloxacin-7-ethylenediamine 40V, Positive-QTOF	splash10-0002-0090000000-29547ca98dc3be4eba56	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

56702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

63000

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ciprofloxacin-7-ethylenediamine (HMDB0250269)

MOL for HMDB0250269 (Ciprofloxacin-7-ethylenediamine)

3D MOL for HMDB0250269 (Ciprofloxacin-7-ethylenediamine)

3D SDF for HMDB0250269 (Ciprofloxacin-7-ethylenediamine)

3D-SDF for HMDB0250269 (Ciprofloxacin-7-ethylenediamine)

PDB for HMDB0250269 (Ciprofloxacin-7-ethylenediamine)

3D PDB for HMDB0250269 (Ciprofloxacin-7-ethylenediamine)

SMILES for HMDB0250269 (Ciprofloxacin-7-ethylenediamine)

INCHI for HMDB0250269 (Ciprofloxacin-7-ethylenediamine)

Structure for HMDB0250269 (Ciprofloxacin-7-ethylenediamine)

3D Structure for HMDB0250269 (Ciprofloxacin-7-ethylenediamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra