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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:51 UTC

HMDB ID

HMDB0015059

Secondary Accession Numbers

HMDB15059

Metabolite Identification

Common Name

Ceforanide

Description

Ceforanide is a second-generation parenteral cephalosporin antibiotic. It has a longer elimination half-life than any currently available cephalosporin. Its activity is very similar to that of cefamandole, a second-generation cephalosporin, except that ceforanide is less active against most gram-positive organisms. Many coliforms, including Escherichia coli, Klebsiella, Enterobacter, and Proteus, are susceptible to ceforanide, as are most strains of Salmonella, Shigella, Hemophilus, Citrobacter and Arizona species.

Structure

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

923
  Mrv0541 02231215062D          

 36 39  0  0  1  0            999 V2000
    6.8758   -0.3017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    0.9358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    1.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0167    0.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    0.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   -0.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    2.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302   -2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    1.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    2.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    0.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4221    0.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4221    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3837   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7633   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481   -2.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5606   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1936    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7757   -0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598   -0.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 35  1  0  0  0  0
  8 35  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 17 10  1  1  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0015059
     RDKit          3D
Ceforanide
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.8182    3.1648    0.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503    2.1895    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974    1.1359   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    1.2138   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862    0.2522   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9925   -0.7846   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6172   -0.8543   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873    0.0997   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191   -0.0096   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -0.5124    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.8304    1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -0.6652    0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.1433    1.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0150   -0.2104    2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    0.8672    3.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -1.0109    1.9273 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.0772    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.6979    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -0.1090    3.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687   -0.8557    2.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -1.5935    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -1.7586   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -1.0530    0.2915 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.7277    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    1.7009    0.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700    2.8462    0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    2.6075   -0.8962 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    1.2882   -1.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    0.6527   -2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    0.4152   -3.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -0.6875   -3.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    1.4655   -4.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -2.0634   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -3.0133    0.3797 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -2.1101    1.8973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8068    4.0367    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    3.3036    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    2.6968   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    1.8261    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5179    2.0318   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7758    0.2992   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5762   -1.5415   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245   -1.6876   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -0.7035   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    0.9757   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -0.3994   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.3970    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834   -1.3516    3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -2.9075   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -1.5741   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371   -0.2913   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278    1.3572   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    2.3621   -4.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -2.7326   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -1.1782   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -2.7116    2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 21 33  1  0
 33 34  1  0
 34 35  1  0
  8  3  1  0
 35 13  1  0
 35 16  1  0
 28 24  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  1
 20 48  1  0
 22 49  1  0
 22 50  1  0
 29 51  1  0
 29 52  1  0
 32 53  1  0
 33 54  1  0
 33 55  1  0
 35 56  1  1
M  END

923
  Mrv0541 02231215062D          

 36 39  0  0  1  0            999 V2000
    6.8758   -0.3017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    0.9358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    1.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0167    0.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    0.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   -0.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    2.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302   -2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    1.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    2.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    0.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4221    0.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4221    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3837   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7633   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481   -2.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5606   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1936    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7757   -0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598   -0.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 35  1  0  0  0  0
  8 35  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 17 10  1  1  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015059

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1

> <INCHI_KEY>
SLAYUXIURFNXPG-CRAIPNDOSA-N

> <FORMULA>
C20H21N7O6S2

> <MOLECULAR_WEIGHT>
519.554

> <EXACT_MASS>
519.099472819

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26979258254666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{2-[2-(aminomethyl)phenyl]acetamido}-3-({[1-(carboxymethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-3.1718964072936227

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.256887845588176

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5509232683719976

> <JCHEM_PKA_STRONGEST_BASIC>
9.139995132696953

> <JCHEM_POLAR_SURFACE_AREA>
193.63

> <JCHEM_REFRACTIVITY>
139.8653

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceforanide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015059
     RDKit          3D
Ceforanide
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.8182    3.1648    0.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503    2.1895    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974    1.1359   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    1.2138   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862    0.2522   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9925   -0.7846   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6172   -0.8543   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873    0.0997   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191   -0.0096   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -0.5124    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.8304    1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -0.6652    0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.1433    1.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0150   -0.2104    2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    0.8672    3.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -1.0109    1.9273 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.0772    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.6979    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -0.1090    3.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687   -0.8557    2.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -1.5935    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -1.7586   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -1.0530    0.2915 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.7277    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    1.7009    0.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700    2.8462    0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    2.6075   -0.8962 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    1.2882   -1.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    0.6527   -2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    0.4152   -3.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -0.6875   -3.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    1.4655   -4.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -2.0634   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -3.0133    0.3797 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -2.1101    1.8973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8068    4.0367    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    3.3036    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    2.6968   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    1.8261    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5179    2.0318   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7758    0.2992   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5762   -1.5415   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245   -1.6876   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -0.7035   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    0.9757   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -0.3994   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.3970    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834   -1.3516    3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -2.9075   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -1.5741   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371   -0.2913   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278    1.3572   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    2.3621   -4.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -2.7326   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -1.1782   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -2.7116    2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 21 33  1  0
 33 34  1  0
 34 35  1  0
  8  3  1  0
 35 13  1  0
 35 16  1  0
 28 24  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  1
 20 48  1  0
 22 49  1  0
 22 50  1  0
 29 51  1  0
 29 52  1  0
 32 53  1  0
 33 54  1  0
 33 55  1  0
 35 56  1  1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 923                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      12.835  -0.563   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       8.834   1.747   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      16.808   2.844   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.501   4.827   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      18.698   0.991   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.168   4.827   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.988  -1.598   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.164   0.939   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      14.168   1.747   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      16.808  -0.891   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       6.093   1.891   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       7.339   4.048   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      22.643  -4.860   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       5.063   3.035   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       5.833   4.369   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.168   0.207   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.721   0.200   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.721   1.753   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.835   2.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.501   1.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.501   0.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.167   2.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.296  -0.495   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.835   4.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.383  -1.586   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.871  -1.191   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.958  -2.282   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.273   0.296   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.500   2.517   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.556  -3.769   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.446  -1.886   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.761   0.691   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.848  -0.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.773   0.384   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.308  -0.092   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      14.485  -0.984   0.000  0.00  0.00           H+0
CONECT    1   16   21                                                       
CONECT    2   22   29                                                       
CONECT    3   18                                                            
CONECT    4   24                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   35                                                            
CONECT    8   35                                                            
CONECT    9   16   18   19                                                  
CONECT   10   17   23                                                       
CONECT   11   14   29   34                                                  
CONECT   12   15   29                                                       
CONECT   13   30                                                            
CONECT   14   11   15                                                       
CONECT   15   12   14                                                       
CONECT   16    1    9   17   36                                             
CONECT   17   10   16   18                                                  
CONECT   18    3    9   17                                                  
CONECT   19    9   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21    1   20                                                       
CONECT   22    2   20                                                       
CONECT   23    5   10   25                                                  
CONECT   24    4    6   19                                                  
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   30   31                                                  
CONECT   28   26   32                                                       
CONECT   29    2   11   12                                                  
CONECT   30   13   27                                                       
CONECT   31   27   33                                                       
CONECT   32   28   33                                                       
CONECT   33   31   32                                                       
CONECT   34   11   35                                                       
CONECT   35    7    8   34                                                  
CONECT   36   16                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0015059
HETATM    1  N1  UNL     1      -5.818   3.165   0.745  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.850   2.189   0.253  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.597   1.136  -0.478  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.985   1.214  -0.595  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.686   0.252  -1.279  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.993  -0.785  -1.843  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.617  -0.854  -1.722  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.887   0.100  -1.040  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.419  -0.010  -0.921  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.950  -0.512   0.376  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.780  -0.830   1.266  1.00  0.00           O  
HETATM   12  N2  UNL     1      -1.583  -0.665   0.696  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.071  -1.143   1.932  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.015  -0.210   2.427  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.087   0.867   3.051  1.00  0.00           O  
HETATM   16  N3  UNL     1       1.040  -1.011   1.927  1.00  0.00           N  
HETATM   17  C12 UNL     1       2.430  -1.077   1.522  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.421  -0.698   2.512  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.974  -0.109   3.579  1.00  0.00           O  
HETATM   20  O4  UNL     1       4.769  -0.856   2.543  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.728  -1.594   0.355  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.013  -1.759  -0.275  1.00  0.00           C  
HETATM   23  S1  UNL     1       5.508  -1.053   0.292  1.00  0.00           S  
HETATM   24  C16 UNL     1       5.617   0.728   0.003  1.00  0.00           C  
HETATM   25  N4  UNL     1       5.159   1.701   0.815  1.00  0.00           N  
HETATM   26  N5  UNL     1       5.470   2.846   0.238  1.00  0.00           N  
HETATM   27  N6  UNL     1       6.102   2.607  -0.896  1.00  0.00           N  
HETATM   28  N7  UNL     1       6.202   1.288  -1.057  1.00  0.00           N  
HETATM   29  C17 UNL     1       6.845   0.653  -2.179  1.00  0.00           C  
HETATM   30  C18 UNL     1       5.918   0.415  -3.301  1.00  0.00           C  
HETATM   31  O5  UNL     1       5.350  -0.688  -3.489  1.00  0.00           O  
HETATM   32  O6  UNL     1       5.655   1.466  -4.202  1.00  0.00           O  
HETATM   33  C19 UNL     1       1.562  -2.063  -0.551  1.00  0.00           C  
HETATM   34  S2  UNL     1       0.362  -3.013   0.380  1.00  0.00           S  
HETATM   35  C20 UNL     1       0.091  -2.110   1.897  1.00  0.00           C  
HETATM   36  H1  UNL     1      -5.807   4.037   0.173  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.713   3.304   1.758  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.181   2.697  -0.484  1.00  0.00           H  
HETATM   39  H4  UNL     1      -4.293   1.826   1.118  1.00  0.00           H  
HETATM   40  H5  UNL     1      -7.518   2.032  -0.149  1.00  0.00           H  
HETATM   41  H6  UNL     1      -8.776   0.299  -1.380  1.00  0.00           H  
HETATM   42  H7  UNL     1      -7.576  -1.542  -2.386  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.124  -1.688  -2.183  1.00  0.00           H  
HETATM   44  H9  UNL     1      -2.998  -0.704  -1.706  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.928   0.976  -1.173  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.886  -0.399  -0.050  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.828  -1.397   2.671  1.00  0.00           H  
HETATM   48  H13 UNL     1       5.283  -1.352   3.261  1.00  0.00           H  
HETATM   49  H14 UNL     1       4.179  -2.908  -0.307  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.896  -1.574  -1.417  1.00  0.00           H  
HETATM   51  H16 UNL     1       7.337  -0.291  -1.841  1.00  0.00           H  
HETATM   52  H17 UNL     1       7.628   1.357  -2.575  1.00  0.00           H  
HETATM   53  H18 UNL     1       6.095   2.362  -4.063  1.00  0.00           H  
HETATM   54  H19 UNL     1       2.026  -2.733  -1.292  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.155  -1.178  -1.036  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.123  -2.712   2.825  1.00  0.00           H  
CONECT    1    2   36   37
CONECT    2    3   38   39
CONECT    3    4    4    8
CONECT    4    5   40
CONECT    5    6    6   41
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9
CONECT    9   10   44   45
CONECT   10   11   11   12
CONECT   12   13   46
CONECT   13   14   35   47
CONECT   14   15   15   16
CONECT   16   17   35
CONECT   17   18   21   21
CONECT   18   19   19   20
CONECT   20   48
CONECT   21   22   33
CONECT   22   23   49   50
CONECT   23   24
CONECT   24   25   25   28
CONECT   25   26
CONECT   26   27   27
CONECT   27   28
CONECT   28   29
CONECT   29   30   51   52
CONECT   30   31   31   32
CONECT   32   53
CONECT   33   34   54   55
CONECT   34   35
CONECT   35   56
END

HMDB0015059
     RDKit          3D
Ceforanide
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.8182    3.1648    0.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503    2.1895    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974    1.1359   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    1.2138   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862    0.2522   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9925   -0.7846   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6172   -0.8543   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873    0.0997   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191   -0.0096   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -0.5124    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.8304    1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -0.6652    0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.1433    1.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0150   -0.2104    2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    0.8672    3.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -1.0109    1.9273 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.0772    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.6979    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -0.1090    3.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687   -0.8557    2.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -1.5935    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -1.7586   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -1.0530    0.2915 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.7277    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    1.7009    0.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700    2.8462    0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    2.6075   -0.8962 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    1.2882   -1.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    0.6527   -2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    0.4152   -3.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -0.6875   -3.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    1.4655   -4.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -2.0634   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -3.0133    0.3797 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -2.1101    1.8973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8068    4.0367    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    3.3036    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    2.6968   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    1.8261    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5179    2.0318   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7758    0.2992   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5762   -1.5415   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245   -1.6876   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -0.7035   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    0.9757   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -0.3994   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.3970    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834   -1.3516    3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -2.9075   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -1.5741   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371   -0.2913   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278    1.3572   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    2.3621   -4.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -2.7326   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -1.1782   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -2.7116    2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 21 33  1  0
 33 34  1  0
 34 35  1  0
  8  3  1  0
 35 13  1  0
 35 16  1  0
 28 24  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  1
 20 48  1  0
 22 49  1  0
 22 50  1  0
 29 51  1  0
 29 52  1  0
 32 53  1  0
 33 54  1  0
 33 55  1  0
 35 56  1  1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6R,7R)-7-[[2-[2-(Aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
7-[O-(Aminomethyl)phenylacetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-3-cephem-4-carboxylic acid	ChEBI
7beta-[2-(Aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylic acid	ChEBI
Ceforanido	ChEBI
Ceforanidum	ChEBI
Precef	Kegg
(6R,7R)-7-[[2-[2-(Aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R)-7-[[2-[2-(Aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulphanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R)-7-[[2-[2-(Aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulphanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
7-[O-(Aminomethyl)phenylacetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-3-cephem-4-carboxylate	Generator
7b-[2-(Aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylate	Generator
7b-[2-(Aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylic acid	Generator
7b-[2-(Aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulphanyl}methyl-3,4-didehydrocepham-4-carboxylate	Generator
7b-[2-(Aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulphanyl}methyl-3,4-didehydrocepham-4-carboxylic acid	Generator
7beta-[2-(Aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylate	Generator
7beta-[2-(Aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulphanyl}methyl-3,4-didehydrocepham-4-carboxylate	Generator
7beta-[2-(Aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulphanyl}methyl-3,4-didehydrocepham-4-carboxylic acid	Generator
7Β-[2-(aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylate	Generator
7Β-[2-(aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylic acid	Generator
7Β-[2-(aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulphanyl}methyl-3,4-didehydrocepham-4-carboxylate	Generator
7Β-[2-(aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulphanyl}methyl-3,4-didehydrocepham-4-carboxylic acid	Generator
7-(alpha-(2-Aminomethylphenyl)acetamido)-3-((1-carboxymethyltetrazol-5-ylthio)methyl)-3-cephem-4-carboxylic acid	HMDB
Cefaronide	HMDB
BL-S786R	HMDB
Ceforanide, monosodium salt	HMDB
BL-S 786	HMDB

Chemical Formula

C₂₀H₂₁N₇O₆S₂

Average Molecular Weight

519.554

Monoisotopic Molecular Weight

519.099472819

IUPAC Name

(6R,7R)-7-{2-[2-(aminomethyl)phenyl]acetamido}-3-({[1-(carboxymethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

ceforanide

CAS Registry Number

60925-61-3

SMILES

[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O

InChI Identifier

InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1

InChI Key

SLAYUXIURFNXPG-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
Phenylacetamide
Phenylmethylamine
Aryl thioether
Benzylamine
Alkylarylthioether
Aralkylamine
Meta-thiazine
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Tetrazole
Heteroaromatic compound
Azole
Amino acid or derivatives
Azetidine
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Thioether
Hemithioaminal
Sulfenyl compound
Dialkylthioether
Carboxylic acid derivative
Azacycle
Carboxylic acid
Organosulfur compound
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Primary amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:3495 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.2 g/L	Not Available
LogP	-3.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-3.2	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.55	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	193.63 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.87 m³·mol⁻¹	ChemAxon
Polarizability	49.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	214.721	31661259
DarkChem	[M-H]-	209.619	31661259
DeepCCS	[M-2H]-	240.781	30932474
DeepCCS	[M+Na]+	216.301	30932474
AllCCS	[M+H]+	210.9	32859911
AllCCS	[M+H-H2O]+	209.4	32859911
AllCCS	[M+NH4]+	212.2	32859911
AllCCS	[M+Na]+	212.6	32859911
AllCCS	[M-H]-	199.9	32859911
AllCCS	[M+Na-2H]-	200.8	32859911
AllCCS	[M+HCOO]-	201.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceforanide	[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O	5252.8	Standard polar	33892256
Ceforanide	[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O	3738.4	Standard non polar	33892256
Ceforanide	[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O	4696.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceforanide,1TMS,isomer #1	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN)[C@H]2SC1	4723.1	Semi standard non polar	33892256
Ceforanide,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3CN)C(=O)N12	4668.9	Semi standard non polar	33892256
Ceforanide,1TMS,isomer #3	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12	4848.4	Semi standard non polar	33892256
Ceforanide,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CC1=CC=CC=C1CN)[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12	4621.7	Semi standard non polar	33892256
Ceforanide,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN)[C@H]2SC1	4568.4	Semi standard non polar	33892256
Ceforanide,2TMS,isomer #2	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C)CS[C@H]12	4679.4	Semi standard non polar	33892256
Ceforanide,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN)[Si](C)(C)C)[C@H]2SC1	4476.1	Semi standard non polar	33892256
Ceforanide,2TMS,isomer #4	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12	4644.3	Semi standard non polar	33892256
Ceforanide,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](N(C(=O)CC3=CC=CC=C3CN)[Si](C)(C)C)C(=O)N12	4434.5	Semi standard non polar	33892256
Ceforanide,2TMS,isomer #6	C[Si](C)(C)N(CC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12)[Si](C)(C)C	4646.2	Semi standard non polar	33892256
Ceforanide,2TMS,isomer #7	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12)[Si](C)(C)C	4555.4	Semi standard non polar	33892256
Ceforanide,3TMS,isomer #1	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C)CS[C@H]12	4549.0	Semi standard non polar	33892256
Ceforanide,3TMS,isomer #1	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C)CS[C@H]12	4070.0	Standard non polar	33892256
Ceforanide,3TMS,isomer #1	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C)CS[C@H]12	6822.3	Standard polar	33892256
Ceforanide,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN)[Si](C)(C)C)[C@H]2SC1	4378.1	Semi standard non polar	33892256
Ceforanide,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN)[Si](C)(C)C)[C@H]2SC1	3955.2	Standard non polar	33892256
Ceforanide,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN)[Si](C)(C)C)[C@H]2SC1	7014.9	Standard polar	33892256
Ceforanide,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4538.4	Semi standard non polar	33892256
Ceforanide,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4197.0	Standard non polar	33892256
Ceforanide,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	6713.7	Standard polar	33892256
Ceforanide,3TMS,isomer #4	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C	4470.4	Semi standard non polar	33892256
Ceforanide,3TMS,isomer #4	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C	4167.1	Standard non polar	33892256
Ceforanide,3TMS,isomer #4	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C	6559.3	Standard polar	33892256
Ceforanide,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)C(=O)N12	4517.5	Semi standard non polar	33892256
Ceforanide,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)C(=O)N12	4114.7	Standard non polar	33892256
Ceforanide,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)C(=O)N12	6783.0	Standard polar	33892256
Ceforanide,3TMS,isomer #6	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12)[Si](C)(C)C	4435.6	Semi standard non polar	33892256
Ceforanide,3TMS,isomer #6	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12)[Si](C)(C)C	4092.0	Standard non polar	33892256
Ceforanide,3TMS,isomer #6	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12)[Si](C)(C)C	6565.9	Standard polar	33892256
Ceforanide,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CC1=CC=CC=C1CN([Si](C)(C)C)[Si](C)(C)C)[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12	4457.6	Semi standard non polar	33892256
Ceforanide,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CC1=CC=CC=C1CN([Si](C)(C)C)[Si](C)(C)C)[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12	4232.3	Standard non polar	33892256
Ceforanide,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CC1=CC=CC=C1CN([Si](C)(C)C)[Si](C)(C)C)[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12	6597.2	Standard polar	33892256
Ceforanide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4516.9	Semi standard non polar	33892256
Ceforanide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4128.9	Standard non polar	33892256
Ceforanide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	6465.8	Standard polar	33892256
Ceforanide,4TMS,isomer #2	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C	4393.3	Semi standard non polar	33892256
Ceforanide,4TMS,isomer #2	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C	4114.3	Standard non polar	33892256
Ceforanide,4TMS,isomer #2	C[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C	6204.5	Standard polar	33892256
Ceforanide,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4411.9	Semi standard non polar	33892256
Ceforanide,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4222.5	Standard non polar	33892256
Ceforanide,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	6219.9	Standard polar	33892256
Ceforanide,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](N(C(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N12	4396.7	Semi standard non polar	33892256
Ceforanide,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](N(C(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N12	4174.9	Standard non polar	33892256
Ceforanide,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](N(C(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N12	6238.9	Standard polar	33892256
Ceforanide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4396.1	Semi standard non polar	33892256
Ceforanide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4186.8	Standard non polar	33892256
Ceforanide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	5857.7	Standard polar	33892256
Ceforanide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN)[C@H]2SC1	4993.2	Semi standard non polar	33892256
Ceforanide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3CN)C(=O)N12	4914.9	Semi standard non polar	33892256
Ceforanide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12	4988.2	Semi standard non polar	33892256
Ceforanide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC=C1CN)[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12	4855.4	Semi standard non polar	33892256
Ceforanide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN)[C@H]2SC1	5037.0	Semi standard non polar	33892256
Ceforanide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C(C)(C)C)CS[C@H]12	5053.6	Semi standard non polar	33892256
Ceforanide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4918.1	Semi standard non polar	33892256
Ceforanide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12	5001.6	Semi standard non polar	33892256
Ceforanide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](N(C(=O)CC3=CC=CC=C3CN)[Si](C)(C)C(C)(C)C)C(=O)N12	4863.7	Semi standard non polar	33892256
Ceforanide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12)[Si](C)(C)C(C)(C)C	5082.4	Semi standard non polar	33892256
Ceforanide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12)[Si](C)(C)C(C)(C)C	4904.5	Semi standard non polar	33892256
Ceforanide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C(C)(C)C)CS[C@H]12	5119.5	Semi standard non polar	33892256
Ceforanide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C(C)(C)C)CS[C@H]12	4541.5	Standard non polar	33892256
Ceforanide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C(C)(C)C)CS[C@H]12	6670.6	Standard polar	33892256
Ceforanide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4988.1	Semi standard non polar	33892256
Ceforanide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4440.5	Standard non polar	33892256
Ceforanide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CC=CC=C3CN)[Si](C)(C)C(C)(C)C)[C@H]2SC1	6813.0	Standard polar	33892256
Ceforanide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	5185.1	Semi standard non polar	33892256
Ceforanide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4661.8	Standard non polar	33892256
Ceforanide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	6543.8	Standard polar	33892256
Ceforanide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C	5017.7	Semi standard non polar	33892256
Ceforanide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C	4639.5	Standard non polar	33892256
Ceforanide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C	6406.3	Standard polar	33892256
Ceforanide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N12	5141.0	Semi standard non polar	33892256
Ceforanide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N12	4583.2	Standard non polar	33892256
Ceforanide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CC(=O)O)CS[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N12	6633.1	Standard polar	33892256
Ceforanide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12)[Si](C)(C)C(C)(C)C	4978.1	Semi standard non polar	33892256
Ceforanide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12)[Si](C)(C)C(C)(C)C	4566.2	Standard non polar	33892256
Ceforanide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1CC(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12)[Si](C)(C)C(C)(C)C	6437.2	Standard polar	33892256
Ceforanide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC=C1CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12	5087.3	Semi standard non polar	33892256
Ceforanide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC=C1CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12	4698.3	Standard non polar	33892256
Ceforanide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC=C1CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CC(=O)O)CS[C@H]12	6430.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ceforanide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2911210000-94842c6c48f8af866276	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceforanide GC-MS (2 TMS) - 70eV, Positive	splash10-00dj-4900065000-48bc8fab1349188d0f0a	2017-10-06	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 - Ceforanide 10V, Positive-QTOF	splash10-0600-1139230000-b7881f30886eb07b5a73	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceforanide 20V, Positive-QTOF	splash10-0600-3429000000-978a86dae2e1f5eb12d4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceforanide 40V, Positive-QTOF	splash10-00di-2984000000-a73d77d2ff45ca13d283	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceforanide 10V, Negative-QTOF	splash10-0pb9-0981410000-23f43b60da8facacfff4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceforanide 20V, Negative-QTOF	splash10-0zfr-3920000000-b077b8a30406d01b8a45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceforanide 40V, Negative-QTOF	splash10-0a4l-9421000000-bc8cc3af1f0b3d16b716	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceforanide 10V, Positive-QTOF	splash10-0fk9-0202190000-31fb152146a20d501b7d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceforanide 20V, Positive-QTOF	splash10-0zml-0729550000-d053ee2bf195fff04e47	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceforanide 40V, Positive-QTOF	splash10-0gbd-1823900000-2ca07ca52822923dcb32	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceforanide 10V, Negative-QTOF	splash10-067i-0900860000-edcc5bbaede152257604	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceforanide 20V, Negative-QTOF	splash10-014i-2904730000-b93d9842caf37a3eee01	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceforanide 40V, Negative-QTOF	splash10-014l-2900000000-77b7772be6d2c4331da2	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00923	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00923	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00923

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

39656

KEGG Compound ID

C06884

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ceforanide

METLIN ID

Not Available

PubChem Compound

43507

PDB ID

Not Available

ChEBI ID

3495

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

Crowle AJ, Sbarbaro JA, May MH: Effects of isoniazid and of ceforanide against virulent tubercle bacilli in cultured human macrophages. Tubercle. 1988 Mar;69(1):15-25. [PubMed:3140456 ]
Campoli-Richards DM, Lackner TE, Monk JP: Ceforanide. A review of its antibacterial activity, pharmacokinetic properties and clinical efficacy. Drugs. 1987 Oct;34(4):411-37. [PubMed:3315624 ]
Cone LA, Barton SM, Woodard DR: Treatment of scleroma with ceforanide. Arch Otolaryngol Head Neck Surg. 1987 Apr;113(4):374-6. [PubMed:3814386 ]
Barriere SL, Mills J: Ceforanide: antibacterial activity, pharmacology, and clinical efficacy. Pharmacotherapy. 1982 Nov-Dec;2(6):322-7. [PubMed:6762529 ]

Showing metabocard for Ceforanide (HMDB0015059)

MOL for HMDB0015059 (Ceforanide)

3D MOL for HMDB0015059 (Ceforanide)

3D SDF for HMDB0015059 (Ceforanide)

3D-SDF for HMDB0015059 (Ceforanide)

PDB for HMDB0015059 (Ceforanide)

3D PDB for HMDB0015059 (Ceforanide)

SMILES for HMDB0015059 (Ceforanide)

INCHI for HMDB0015059 (Ceforanide)

Structure for HMDB0015059 (Ceforanide)

3D Structure for HMDB0015059 (Ceforanide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra