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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:21:10 UTC

Update Date

2021-09-24 03:21:10 UTC

HMDB ID

HMDB0303624

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Floridin

Description

Cefaloridine, also known as ceflorin or cephalomycine, belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. Cefaloridine exists in all living organisms, ranging from bacteria to humans. Cefaloridine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Cefaloridine.

Structure

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


  Mrv0541 08131209382D          

 30 33  0  0  0  0            999 V2000
    5.9773    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    1.8010    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.0039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 15 20  1  6  0  0  0
 21  6  2  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 14 23  1  4  0  0  0
 24 17  2  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 13  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
 15 29  1  1  0  0  0
 18 30  1  1  0  0  0
M  CHG  2  21   1  26  -1
M  END

HMDB0303624
     RDKit          3D
Floridin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.0019    3.0165    2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    2.0689    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    2.2192    2.8398 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4996    0.9725    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.0470    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -0.1694    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -0.1751    0.5952 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2626    0.9377    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464    0.9384   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663   -0.2583   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -1.4095   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -1.3399    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -1.2071    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.1157   -0.7080 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    0.6545   -0.6774 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5484    0.9040   -0.5200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3929   -0.2472   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -0.2960   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7877   -1.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -1.4977   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -1.0678   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -0.6374   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091   -0.3026   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -0.4184    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667   -0.9899    1.1501 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    1.4411    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    2.0081    1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    1.0736    0.6822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    0.5005    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -1.2069    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    1.8912    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7111    1.8438   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552   -0.2912   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821   -2.3573   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -2.2944    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -2.1444    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -1.2244   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    1.2141   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    1.7339   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.3555   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -2.1925   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -1.9708   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -0.5781   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457    0.0589   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673   -0.1810    1.5871 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
 28  4  1  0
 12  7  1  0
 28 15  1  0
 25 21  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  6
 16 39  1  6
 19 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  CHG  2   3  -1   7   1
M  END


  Mrv0541 08131209382D          

 30 33  0  0  0  0            999 V2000
    5.9773    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    1.8010    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.0039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 15 20  1  6  0  0  0
 21  6  2  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 14 23  1  4  0  0  0
 24 17  2  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 13  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
 15 29  1  1  0  0  0
 18 30  1  1  0  0  0
M  CHG  2  21   1  26  -1
M  END
> <DATABASE_ID>
HMDB0303624

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CS1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1

> <INCHI_KEY>
CZTQZXZIADLWOZ-CRAIPNDOSA-N

> <FORMULA>
C19H17N3O4S2

> <MOLECULAR_WEIGHT>
415.486

> <EXACT_MASS>
415.066047427

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.487163034228416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-2-carboxylato-7-{[1-hydroxy-2-(thiophen-2-yl)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.2744662788050785

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.167036352754299

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2677238200677863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.016566255740443014

> <JCHEM_POLAR_SURFACE_AREA>
96.91

> <JCHEM_REFRACTIVITY>
117.79649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deflorin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303624
     RDKit          3D
Floridin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.0019    3.0165    2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    2.0689    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    2.2192    2.8398 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4996    0.9725    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.0470    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -0.1694    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -0.1751    0.5952 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2626    0.9377    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464    0.9384   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663   -0.2583   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -1.4095   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -1.3399    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -1.2071    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.1157   -0.7080 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    0.6545   -0.6774 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5484    0.9040   -0.5200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3929   -0.2472   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -0.2960   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7877   -1.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -1.4977   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -1.0678   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -0.6374   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091   -0.3026   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -0.4184    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667   -0.9899    1.1501 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    1.4411    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    2.0081    1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    1.0736    0.6822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    0.5005    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -1.2069    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    1.8912    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7111    1.8438   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552   -0.2912   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821   -2.3573   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -2.2944    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -2.1444    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -1.2244   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    1.2141   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    1.7339   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.3555   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -2.1925   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -1.9708   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -0.5781   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457    0.0589   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673   -0.1810    1.5871 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
 28  4  1  0
 12  7  1  0
 28 15  1  0
 25 21  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  6
 16 39  1  6
 19 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  CHG  2   3  -1   7   1
M  END

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   27  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   28  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   29  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4   13                                                       
CONECT    6    2   21                                                       
CONECT    7    3   21                                                       
CONECT    8    4   27                                                       
CONECT    9   13   14                                                       
CONECT   10   12   21                                                       
CONECT   11   12   28                                                       
CONECT   12   10   11   16                                                  
CONECT   13    5    9   27                                                  
CONECT   14    9   20   23                                                  
CONECT   15   17   18   20   29                                             
CONECT   16   12   19   22                                                  
CONECT   17   15   22   24                                                  
CONECT   18   15   22   28   30                                             
CONECT   19   16   25   26                                                  
CONECT   20   14   15                                                       
CONECT   21    6    7   10                                                  
CONECT   22   16   17   18                                                  
CONECT   23   14                                                            
CONECT   24   17                                                            
CONECT   25   19                                                            
CONECT   26   19                                                            
CONECT   27    8   13                                                       
CONECT   28   11   18                                                       
CONECT   29   15                                                            
CONECT   30   18                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0303624
HETATM    1  O1  UNL     1      -1.002   3.016   2.370  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.841   2.069   2.164  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.019   2.219   2.840  1.00  0.00           O1-
HETATM    4  C2  UNL     1      -1.500   0.973   1.281  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.286  -0.047   1.019  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.631  -0.169   1.622  1.00  0.00           C  
HETATM    7  N1  UNL     1      -4.675  -0.175   0.595  1.00  0.00           N1+
HETATM    8  C5  UNL     1      -5.263   0.938   0.141  1.00  0.00           C  
HETATM    9  C6  UNL     1      -6.246   0.938  -0.817  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.666  -0.258  -1.353  1.00  0.00           C  
HETATM   11  C8  UNL     1      -6.070  -1.410  -0.895  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.079  -1.340   0.078  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.959  -1.207   0.121  1.00  0.00           C  
HETATM   14  S1  UNL     1      -0.392  -1.116  -0.708  1.00  0.00           S  
HETATM   15  C11 UNL     1       0.077   0.655  -0.677  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.548   0.904  -0.520  1.00  0.00           C  
HETATM   17  N2  UNL     1       2.393  -0.247  -0.444  1.00  0.00           N  
HETATM   18  C13 UNL     1       3.502  -0.296  -1.094  1.00  0.00           C  
HETATM   19  O3  UNL     1       3.905   0.788  -1.894  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.385  -1.498  -1.015  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.724  -1.068  -0.462  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.814  -0.637  -1.175  1.00  0.00           C  
HETATM   23  C17 UNL     1       7.909  -0.303  -0.482  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.849  -0.418   0.883  1.00  0.00           C  
HETATM   25  S2  UNL     1       6.267  -0.990   1.150  1.00  0.00           S  
HETATM   26  C19 UNL     1       1.152   1.441   0.821  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.858   2.008   1.694  1.00  0.00           O  
HETATM   28  N3  UNL     1      -0.194   1.074   0.682  1.00  0.00           N  
HETATM   29  H1  UNL     1      -3.910   0.500   2.412  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.689  -1.207   2.152  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.952   1.891   0.545  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.711   1.844  -1.173  1.00  0.00           H  
HETATM   33  H5  UNL     1      -7.455  -0.291  -2.125  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.382  -2.357  -1.300  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.649  -2.294   0.394  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.074  -2.144   0.736  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.761  -1.224  -0.678  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.395   1.214  -1.481  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.958   1.734  -1.141  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.710   1.355  -1.627  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.959  -2.193  -0.273  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.516  -1.971  -2.004  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.763  -0.578  -2.288  1.00  0.00           H  
HETATM   44  H16 UNL     1       8.846   0.059  -0.973  1.00  0.00           H  
HETATM   45  H17 UNL     1       8.667  -0.181   1.587  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   28
CONECT    5    6   13
CONECT    6    7   29   30
CONECT    7    8    8   12
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   35
CONECT   13   14   36   37
CONECT   14   15
CONECT   15   16   28   38
CONECT   16   17   26   39
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   40
CONECT   20   21   41   42
CONECT   21   22   22   25
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   25   45
CONECT   26   27   27   28
END

HMDB0303624
     RDKit          3D
Floridin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.0019    3.0165    2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    2.0689    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    2.2192    2.8398 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4996    0.9725    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.0470    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -0.1694    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -0.1751    0.5952 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2626    0.9377    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464    0.9384   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663   -0.2583   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -1.4095   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -1.3399    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -1.2071    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.1157   -0.7080 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    0.6545   -0.6774 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5484    0.9040   -0.5200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3929   -0.2472   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -0.2960   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7877   -1.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -1.4977   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -1.0678   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -0.6374   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091   -0.3026   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -0.4184    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667   -0.9899    1.1501 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    1.4411    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    2.0081    1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    1.0736    0.6822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    0.5005    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -1.2069    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    1.8912    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7111    1.8438   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552   -0.2912   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821   -2.3573   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -2.2944    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -2.1444    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -1.2244   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    1.2141   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    1.7339   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.3555   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -2.1925   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -1.9708   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -0.5781   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457    0.0589   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673   -0.1810    1.5871 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
 28  4  1  0
 12  7  1  0
 28 15  1  0
 25 21  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  6
 16 39  1  6
 19 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  CHG  2   3  -1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6R,7R)-8-oxo-3-(Pyridinium-1-ylmethyl)-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	ChEBI
7-((2-Thienyl)acetamido)-3-(1-pyridylmethyl)cephalosporanic acid	ChEBI
Cefaloridin	ChEBI
Cefaloridina	ChEBI
Cefaloridinum	ChEBI
Cefalorizin	ChEBI
Ceflorin	ChEBI
Cepaloridin	ChEBI
Cepalorin	ChEBI
Cephaloridin	ChEBI
Cephaloridine	ChEBI
Cephaloridinum	ChEBI
N-(7-((2-Thienyl)acetamido)ceph-3-em-3-ylmethyl)pyridinium-4-carboxylate	ChEBI
N-(7-(2'-Thienylacetamidoceph-3-ylmethyl))-pyridinium-2-carboxylate	ChEBI
Kefloridin	Kegg
(6R,7R)-8-oxo-3-(Pyridinium-1-ylmethyl)-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
7-((2-Thienyl)acetamido)-3-(1-pyridylmethyl)cephalosporanate	Generator
N-(7-((2-Thienyl)acetamido)ceph-3-em-3-ylmethyl)pyridinium-4-carboxylic acid	Generator
N-(7-(2'-Thienylacetamidoceph-3-ylmethyl))-pyridinium-2-carboxylic acid	Generator
Cephalomycine	MeSH
Ceporin	MeSH
Cefaloridine	MeSH, KEGG
CER	KEGG

Chemical Formula

C₁₉H₁₇N₃O₄S₂

Average Molecular Weight

415.486

Monoisotopic Molecular Weight

415.066047427

IUPAC Name

1-{[(6R,7R)-2-carboxylato-7-{[1-hydroxy-2-(thiophen-2-yl)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

Traditional Name

deflorin

CAS Registry Number

Not Available

SMILES

[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CS1)C([O-])=O

InChI Identifier

InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1

InChI Key

CZTQZXZIADLWOZ-CRAIPNDOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

Alternative Parents

Substituents

Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Meta-thiazine
Pyridine
Pyridinium
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiophene
Azetidine
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Dialkylthioether
Hemithioaminal
Azacycle
Thioether
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic zwitterion
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic salt
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:3537 )

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	-0.78	ALOGPS
logP	-2.3	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-0.017	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	96.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.8 m³·mol⁻¹	ChemAxon
Polarizability	41.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	190.812	32859911
AllCCS	[M+H-H2O]+	188.561	32859911
AllCCS	[M+Na]+	193.468	32859911
AllCCS	[M+NH4]+	192.878	32859911
AllCCS	[M-H]-	185.273	32859911
AllCCS	[M+Na-2H]-	185.235	32859911
AllCCS	[M+HCOO]-	185.336	32859911
DeepCCS	[M-2H]-	220.147	30932474
DeepCCS	[M+Na]+	195.572	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floridin 10V, Positive-QTOF	splash10-014i-0000900000-e2edf9a3a963423725ec	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floridin 20V, Positive-QTOF	splash10-014i-2502900000-c99ce0a400dc9ef56776	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floridin 40V, Positive-QTOF	splash10-00m0-9231000000-f2a060a17d183c3ebdfb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floridin 10V, Negative-QTOF	splash10-03di-0201900000-7829e29c2904692d1cbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floridin 20V, Negative-QTOF	splash10-03di-1112900000-d56e7403c0a2fa1f4b61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floridin 40V, Negative-QTOF	splash10-0a4l-9310000000-4c62f0e9fad5ef85cf83	2016-08-03	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

DB09008

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009448

KNApSAcK ID

Not Available

Chemspider ID

5569

KEGG Compound ID

C11754

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cephaloridine

METLIN ID

Not Available

PubChem Compound

5773

PDB ID

Not Available

ChEBI ID

3537

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

Not Available

Showing metabocard for Floridin (HMDB0303624)

MOL for HMDB0303624 (Floridin)

3D MOL for HMDB0303624 (Floridin)

3D SDF for HMDB0303624 (Floridin)

3D-SDF for HMDB0303624 (Floridin)

PDB for HMDB0303624 (Floridin)

3D PDB for HMDB0303624 (Floridin)

SMILES for HMDB0303624 (Floridin)

INCHI for HMDB0303624 (Floridin)

Structure for HMDB0303624 (Floridin)

3D Structure for HMDB0303624 (Floridin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra