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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:30:45 UTC

Update Date

2021-09-14 15:47:10 UTC

HMDB ID

HMDB0037269

Secondary Accession Numbers

HMDB37269

Metabolite Identification

Common Name

Desacetycefapirin

Description

Desacetycefapirin belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review very few articles have been published on Desacetycefapirin.

Structure

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

HMDB0037269
     RDKit          3D
Desacetycefapirin
 40 42  0  0  0  0  0  0  0  0999 V2000
    2.4095   -0.2156   -1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -1.2217   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -2.2048   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -1.6940   -1.1203 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   -0.1884   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    0.4291    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    1.6051    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147    2.1045    0.8730 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982    1.5155   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082    0.3605   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -1.4546   -0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -0.5267   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -1.2709   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -2.1159   -2.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -0.6114   -0.5584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -0.3079   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -1.4238   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -2.5937   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813   -1.2744    0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    0.9441    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    1.3620    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.9965    1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    2.0830   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    1.6203    0.4869 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -0.1307    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -2.2795    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -3.2349   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    0.0094    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    2.0745    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438    1.9645   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165   -0.1241   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -2.2928   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    0.3213   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974   -1.9586    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    2.1843   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1322    0.6588    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    1.3940    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    2.9485    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    2.2797   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -0.7314    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 10  5  1  0
 25 12  1  0
 25 15  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 19 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 25 40  1  0
M  END


  Mrv0541 02241215562D          

 25 27  0  0  0  0            999 V2000
    1.0911   -3.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -2.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -1.8192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -0.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.1214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    1.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    1.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    3.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    3.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037269

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)

> <INCHI_KEY>
IOFHZPVEQXTSQW-UHFFFAOYSA-N

> <FORMULA>
C15H15N3O5S2

> <MOLECULAR_WEIGHT>
381.427

> <EXACT_MASS>
381.045311985

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.004728450047146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.4399949098073366

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.538918972217754

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.548213947025682

> <JCHEM_PKA_STRONGEST_BASIC>
4.999731743978023

> <JCHEM_POLAR_SURFACE_AREA>
119.83

> <JCHEM_REFRACTIVITY>
93.27919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037269
     RDKit          3D
Desacetycefapirin
 40 42  0  0  0  0  0  0  0  0999 V2000
    2.4095   -0.2156   -1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -1.2217   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -2.2048   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -1.6940   -1.1203 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   -0.1884   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    0.4291    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    1.6051    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147    2.1045    0.8730 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982    1.5155   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082    0.3605   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -1.4546   -0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -0.5267   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -1.2709   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -2.1159   -2.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -0.6114   -0.5584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -0.3079   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -1.4238   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -2.5937   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813   -1.2744    0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    0.9441    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    1.3620    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.9965    1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    2.0830   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    1.6203    0.4869 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -0.1307    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -2.2795    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -3.2349   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    0.0094    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    2.0745    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438    1.9645   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165   -0.1241   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -2.2928   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    0.3213   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974   -1.9586    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    2.1843   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1322    0.6588    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    1.3940    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    2.9485    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    2.2797   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -0.7314    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 10  5  1  0
 25 12  1  0
 25 15  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 19 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 25 40  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.037  -5.661   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.095  -4.602   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.641  -3.093   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.132  -2.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.077  -3.849   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -1.435  -3.396   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -1.735  -1.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.246  -1.585   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.546  -0.076   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.490   0.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.981   0.980   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       0.225   0.227   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       1.583   0.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.583   2.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.944   3.245   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.302   2.489   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.546   3.547   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.490   2.489   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.981   2.640   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.225   3.396   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.225   4.905   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.981   5.661   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.528  -5.207   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.302  -2.640   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.583   5.661   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   10   17   19                                                  
CONECT   19   11   18   20                                                  
CONECT   20   14   19   21                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21                                                            
CONECT   23    1    5                                                       
CONECT   24    8                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0037269
HETATM    1  O1  UNL     1       2.410  -0.216  -1.646  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.068  -1.222  -0.962  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.089  -2.205  -0.533  1.00  0.00           C  
HETATM    4  S1  UNL     1       4.696  -1.694  -1.120  1.00  0.00           S  
HETATM    5  C3  UNL     1       5.177  -0.188  -0.306  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.370   0.429   0.632  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.819   1.605   1.225  1.00  0.00           C  
HETATM    8  N1  UNL     1       6.015   2.105   0.873  1.00  0.00           N  
HETATM    9  C6  UNL     1       6.798   1.515  -0.030  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.408   0.360  -0.643  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.725  -1.455  -0.580  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.311  -0.527  -0.973  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.471  -1.271  -1.515  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.624  -2.116  -2.430  1.00  0.00           O  
HETATM   15  N3  UNL     1      -2.291  -0.611  -0.558  1.00  0.00           N  
HETATM   16  C10 UNL     1      -3.647  -0.308  -0.147  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.570  -1.424  -0.071  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.134  -2.594  -0.355  1.00  0.00           O  
HETATM   19  O4  UNL     1      -5.881  -1.274   0.290  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.993   0.944   0.110  1.00  0.00           C  
HETATM   21  C13 UNL     1      -5.323   1.362   0.534  1.00  0.00           C  
HETATM   22  O5  UNL     1      -5.280   1.996   1.805  1.00  0.00           O  
HETATM   23  C14 UNL     1      -3.007   2.083  -0.066  1.00  0.00           C  
HETATM   24  S2  UNL     1      -1.351   1.620   0.487  1.00  0.00           S  
HETATM   25  C15 UNL     1      -1.165  -0.131   0.208  1.00  0.00           C  
HETATM   26  H1  UNL     1       3.008  -2.280   0.581  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.845  -3.235  -0.927  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.411   0.009   0.902  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.181   2.075   1.953  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.744   1.965  -0.268  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.016  -0.124  -1.364  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.497  -2.293  -0.020  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.060   0.321  -1.582  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.597  -1.959   0.212  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.725   2.184  -0.155  1.00  0.00           H  
HETATM   36  H11 UNL     1      -6.132   0.659   0.610  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.602   1.394   2.504  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.405   2.948   0.457  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.932   2.280  -1.167  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.896  -0.731   1.115  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   26   27
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9
CONECT    9   10   10   30
CONECT   10   31
CONECT   11   12   32
CONECT   12   13   25   33
CONECT   13   14   14   15
CONECT   15   16   25
CONECT   16   17   20   20
CONECT   17   18   18   19
CONECT   19   34
CONECT   20   21   23
CONECT   21   22   35   36
CONECT   22   37
CONECT   23   24   38   39
CONECT   24   25
CONECT   25   40
END

HMDB0037269
     RDKit          3D
Desacetycefapirin
 40 42  0  0  0  0  0  0  0  0999 V2000
    2.4095   -0.2156   -1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -1.2217   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -2.2048   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -1.6940   -1.1203 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   -0.1884   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    0.4291    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    1.6051    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147    2.1045    0.8730 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982    1.5155   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082    0.3605   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -1.4546   -0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -0.5267   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -1.2709   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -2.1159   -2.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -0.6114   -0.5584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -0.3079   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -1.4238   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -2.5937   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813   -1.2744    0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    0.9441    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    1.3620    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.9965    1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    2.0830   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    1.6203    0.4869 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -0.1307    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -2.2795    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -3.2349   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    0.0094    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    2.0745    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438    1.9645   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165   -0.1241   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -2.2928   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    0.3213   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974   -1.9586    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    2.1843   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1322    0.6588    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    1.3940    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    2.9485    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    2.2797   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -0.7314    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 10  5  1  0
 25 12  1  0
 25 15  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 19 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 25 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cefapirin sodium	HMDB
Desacetyl cephapirin	HMDB, MeSH
Desacetylcephapirin	HMDB, MeSH
Sodium cefapirin	HMDB
3-(Hydroxymethyl)-8-oxo-7-((2-(4-pyridylthio)acetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-carboxylic acid	MeSH, HMDB
Deacetylcephapirin	MeSH, HMDB
7-{[1-hydroxy-2-(pyridin-4-ylsulfanyl)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
7-{[1-hydroxy-2-(pyridin-4-ylsulphanyl)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
7-{[1-hydroxy-2-(pyridin-4-ylsulphanyl)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator

Chemical Formula

C₁₅H₁₅N₃O₅S₂

Average Molecular Weight

381.427

Monoisotopic Molecular Weight

381.045311985

IUPAC Name

3-(hydroxymethyl)-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

3-(hydroxymethyl)-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

38115-21-8

SMILES

OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O

InChI Identifier

InChI=1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)

InChI Key

IOFHZPVEQXTSQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000598 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0037269)

Organ

Liver (HMDB: HMDB0037269)
Kidney (HMDB: HMDB0037269)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037269)

Cellular substructure

Extracellular (HMDB: HMDB0037269)
Cytoplasm (HMDB: HMDB0037269)

Source

Endogenous

Endogenous (HMDB: HMDB0037269)

Exogenous

Food

Food (HMDB: HMDB0037269)

Process

Not Available

Role

Biological role

Drug metabolite (HMDB: HMDB0037269)

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
Water Solubility	0.6 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.4	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.28 m³·mol⁻¹	ChemAxon
Polarizability	36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.919	31661259
DarkChem	[M-H]-	175.077	31661259
DeepCCS	[M+H]+	177.645	30932474
DeepCCS	[M-H]-	175.287	30932474
DeepCCS	[M-2H]-	209.083	30932474
DeepCCS	[M+Na]+	184.776	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	179.5	32859911
AllCCS	[M+NH4]+	184.4	32859911
AllCCS	[M+Na]+	185.1	32859911
AllCCS	[M-H]-	178.3	32859911
AllCCS	[M+Na-2H]-	178.2	32859911
AllCCS	[M+HCOO]-	178.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.47 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4233 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.37 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	102.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1489.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	102.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	270.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	417.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	486.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	699.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	69.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1078.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	353.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	252.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	232.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desacetycefapirin	OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O	4763.7	Standard polar	33892256
Desacetycefapirin	OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O	2674.5	Standard non polar	33892256
Desacetycefapirin	OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O	3476.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Desacetycefapirin,1TMS,isomer #1	C[Si](C)(C)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC3=CC=NC=C3)C2SC1	3384.6	Semi standard non polar	33892256
Desacetycefapirin,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(CO)CSC2C(NC(=O)CSC3=CC=NC=C3)C(=O)N12	3340.9	Semi standard non polar	33892256
Desacetycefapirin,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CSC1=CC=NC=C1)C1C(=O)N2C(C(=O)O)=C(CO)CSC12	3262.9	Semi standard non polar	33892256
Desacetycefapirin,2TMS,isomer #1	C[Si](C)(C)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)CSC3=CC=NC=C3)C2SC1	3320.7	Semi standard non polar	33892256
Desacetycefapirin,2TMS,isomer #2	C[Si](C)(C)OCC1=C(C(=O)O)N2C(=O)C(N(C(=O)CSC3=CC=NC=C3)[Si](C)(C)C)C2SC1	3207.5	Semi standard non polar	33892256
Desacetycefapirin,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(CO)CSC2C(N(C(=O)CSC3=CC=NC=C3)[Si](C)(C)C)C(=O)N12	3184.6	Semi standard non polar	33892256
Desacetycefapirin,3TMS,isomer #1	C[Si](C)(C)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)CSC3=CC=NC=C3)[Si](C)(C)C)C2SC1	3181.6	Semi standard non polar	33892256
Desacetycefapirin,3TMS,isomer #1	C[Si](C)(C)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)CSC3=CC=NC=C3)[Si](C)(C)C)C2SC1	2988.1	Standard non polar	33892256
Desacetycefapirin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC3=CC=NC=C3)C2SC1	3559.5	Semi standard non polar	33892256
Desacetycefapirin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CO)CSC2C(NC(=O)CSC3=CC=NC=C3)C(=O)N12	3554.7	Semi standard non polar	33892256
Desacetycefapirin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CSC1=CC=NC=C1)C1C(=O)N2C(C(=O)O)=C(CO)CSC12	3505.2	Semi standard non polar	33892256
Desacetycefapirin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)CSC3=CC=NC=C3)C2SC1	3689.1	Semi standard non polar	33892256
Desacetycefapirin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=C(C(=O)O)N2C(=O)C(N(C(=O)CSC3=CC=NC=C3)[Si](C)(C)C(C)(C)C)C2SC1	3640.2	Semi standard non polar	33892256
Desacetycefapirin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CO)CSC2C(N(C(=O)CSC3=CC=NC=C3)[Si](C)(C)C(C)(C)C)C(=O)N12	3582.0	Semi standard non polar	33892256
Desacetycefapirin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)CSC3=CC=NC=C3)[Si](C)(C)C(C)(C)C)C2SC1	3716.9	Semi standard non polar	33892256
Desacetycefapirin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)CSC3=CC=NC=C3)[Si](C)(C)C(C)(C)C)C2SC1	3537.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Desacetycefapirin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bti-9467000000-50778180e3c7f9d3f8a1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desacetycefapirin GC-MS (2 TMS) - 70eV, Positive	splash10-0209-9851720000-7eb0d546fa5d72ef2da7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desacetycefapirin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desacetycefapirin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetycefapirin 10V, Positive-QTOF	splash10-0c0r-1769000000-9f81faa0f0b9cae66e4d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetycefapirin 20V, Positive-QTOF	splash10-0adi-2932000000-e2c38c771f4b2e85274a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetycefapirin 40V, Positive-QTOF	splash10-08mi-7910000000-4f5f8ac55ebd81ca7b17	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetycefapirin 10V, Negative-QTOF	splash10-0bt9-0896000000-f53cef2811b0e7a55d65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetycefapirin 20V, Negative-QTOF	splash10-03di-1963000000-6e321cb662e1385d97fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetycefapirin 40V, Negative-QTOF	splash10-01ow-9630000000-10c2178e18f29a77ca9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetycefapirin 10V, Negative-QTOF	splash10-0f7k-0209000000-7d703e5b28ec68b90a74	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetycefapirin 20V, Negative-QTOF	splash10-03di-2915000000-ce9aa7ba8cf781c1bc63	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetycefapirin 40V, Negative-QTOF	splash10-03di-5900000000-05a005a4d02637dc9ae9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetycefapirin 10V, Positive-QTOF	splash10-001i-0009000000-cbf22e832aa8d2fb10c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetycefapirin 20V, Positive-QTOF	splash10-01q9-0429000000-d41a01deb7b0a84c8c9e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetycefapirin 40V, Positive-QTOF	splash10-03di-2900000000-e56324e5558f1f9ce0fc	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016287

KNApSAcK ID

Not Available

Chemspider ID

19989384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21124076

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Desacetycefapirin (HMDB0037269)

MOL for HMDB0037269 (Desacetycefapirin)

3D MOL for HMDB0037269 (Desacetycefapirin)

3D SDF for HMDB0037269 (Desacetycefapirin)

3D-SDF for HMDB0037269 (Desacetycefapirin)

PDB for HMDB0037269 (Desacetycefapirin)

3D PDB for HMDB0037269 (Desacetycefapirin)

SMILES for HMDB0037269 (Desacetycefapirin)

INCHI for HMDB0037269 (Desacetycefapirin)

Structure for HMDB0037269 (Desacetycefapirin)

3D Structure for HMDB0037269 (Desacetycefapirin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra