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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:41:57 UTC

Update Date

2022-11-23 21:54:22 UTC

HMDB ID

HMDB0249809

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cephalosporanic acid

Description

Cephalosporanic acid, also known as cephalosporanate, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on Cephalosporanic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cephalosporanic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cephalosporanic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0249809
     RDKit          3D
cephalosporanic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.4650   -0.2379   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -0.6837   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.8858   -0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.1691    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.1353    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -0.1657    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    0.7207    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    2.0176    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    2.5232    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    2.9124    1.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.3694    0.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185    0.7329   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    1.8046   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -0.6677   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -0.8859    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -2.2097    0.1824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -1.4898    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -1.1099   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    0.2513   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280    0.4671   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.7796    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    0.9535    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    3.6506    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -1.1669   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862   -0.7978   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -0.9311    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -1.4998   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -2.1962    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  6  1  0
 15 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
 10 23  1  0
 14 24  1  0
 14 25  1  0
 15 26  1  0
 17 27  1  0
 17 28  1  0
M  END

  Mrv1652309112108422D          

 17 18  0  0  0  0            999 V2000
    4.8503    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    2.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249809

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1=C(N2C(CC2=O)SC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)

> <INCHI_KEY>
YGBFLZPYDUKSPT-UHFFFAOYSA-N

> <FORMULA>
C10H11NO5S

> <MOLECULAR_WEIGHT>
257.26

> <EXACT_MASS>
257.035793632

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.133195074469384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(acetyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.7277546316666665

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.206568381001258

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6861348483963337

> <JCHEM_PKA_STRONGEST_BASIC>
-6.99839699545455

> <JCHEM_POLAR_SURFACE_AREA>
83.91

> <JCHEM_REFRACTIVITY>
59.74270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(acetyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249809
     RDKit          3D
cephalosporanic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.4650   -0.2379   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -0.6837   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.8858   -0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.1691    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.1353    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -0.1657    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    0.7207    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    2.0176    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    2.5232    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    2.9124    1.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.3694    0.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185    0.7329   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    1.8046   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -0.6677   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -0.8859    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -2.2097    0.1824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -1.4898    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -1.1099   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    0.2513   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280    0.4671   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.7796    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    0.9535    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    3.6506    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -1.1669   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862   -0.7978   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -0.9311    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -1.4998   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -2.1962    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  6  1  0
 15 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
 10 23  1  0
 14 24  1  0
 14 25  1  0
 15 26  1  0
 17 27  1  0
 17 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.054   1.822   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.720   1.052   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.720  -0.488   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.387   1.822   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.053   1.052   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.719   1.822   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.386   1.052   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.052   1.822   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.052   3.362   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.488   3.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.488   1.822   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.577   0.733   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       2.386   4.132   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0       3.719   3.362   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.386  -0.488   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.052  -1.258   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.719  -1.258   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    8   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14                                                       
CONECT   14   13    6                                                       
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0249809
HETATM    1  C1  UNL     1       4.465  -0.238  -1.214  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.278  -0.684  -0.368  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.956  -1.886  -0.397  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.582   0.169   0.393  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.501   0.135   1.237  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.170  -0.166   0.704  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.838   0.721   0.795  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.668   2.018   1.416  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.334   2.523   1.936  1.00  0.00           O  
HETATM   10  O4  UNL     1      -1.784   2.912   1.474  1.00  0.00           O  
HETATM   11  N1  UNL     1      -2.126   0.369   0.266  1.00  0.00           N  
HETATM   12  C7  UNL     1      -3.218   0.733  -0.515  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.667   1.805  -0.976  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.738  -0.668  -0.646  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.802  -0.886   0.524  1.00  0.00           C  
HETATM   16  S1  UNL     1      -1.651  -2.210   0.182  1.00  0.00           S  
HETATM   17  C10 UNL     1      -0.025  -1.490   0.074  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.079  -1.110  -1.440  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.114   0.251  -2.122  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.028   0.467  -0.569  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.672  -0.780   1.968  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.593   0.954   1.951  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.723   3.651   0.775  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.460  -1.167  -1.581  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.786  -0.798  -0.308  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.310  -0.931   1.510  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.384  -1.500  -0.955  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.642  -2.196   0.667  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   21   22
CONECT    6    7    7   17
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   10   23
CONECT   11   12   15
CONECT   12   13   13   14
CONECT   14   15   24   25
CONECT   15   16   26
CONECT   16   17
CONECT   17   27   28
END

HMDB0249809
     RDKit          3D
cephalosporanic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.4650   -0.2379   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -0.6837   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.8858   -0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.1691    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.1353    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -0.1657    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    0.7207    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    2.0176    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    2.5232    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    2.9124    1.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.3694    0.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185    0.7329   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    1.8046   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -0.6677   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -0.8859    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -2.2097    0.1824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -1.4898    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -1.1099   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    0.2513   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280    0.4671   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.7796    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    0.9535    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    3.6506    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -1.1669   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862   -0.7978   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -0.9311    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -1.4998   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -2.1962    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  6  1  0
 15 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
 10 23  1  0
 14 24  1  0
 14 25  1  0
 15 26  1  0
 17 27  1  0
 17 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cephalosporanate	Generator
3-[(Acetyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	HMDB

Chemical Formula

C₁₀H₁₁NO₅S

Average Molecular Weight

257.26

Monoisotopic Molecular Weight

257.035793632

IUPAC Name

3-[(acetyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

3-[(acetyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1=C(N2C(CC2=O)SC1)C(O)=O

InChI Identifier

InChI=1S/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)

InChI Key

YGBFLZPYDUKSPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Cephem
Dicarboxylic acid or derivatives
Meta-thiazine
Tertiary carboxylic acid amide
Beta-lactam
Lactam
Carboxylic acid ester
Carboxamide group
Azetidine
Azacycle
Organoheterocyclic compound
Dialkylthioether
Hemithioaminal
Thioether
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.34	ALOGPS
logP	-0.73	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.74 m³·mol⁻¹	ChemAxon
Polarizability	24.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	145.245	30932474
DeepCCS	[M-H]-	142.887	30932474
DeepCCS	[M-2H]-	176.936	30932474
DeepCCS	[M+Na]+	151.726	30932474
AllCCS	[M+H]+	152.9	32859911
AllCCS	[M+H-H2O]+	149.5	32859911
AllCCS	[M+NH4]+	156.1	32859911
AllCCS	[M+Na]+	157.0	32859911
AllCCS	[M-H]-	154.0	32859911
AllCCS	[M+Na-2H]-	154.0	32859911
AllCCS	[M+HCOO]-	154.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cephalosporanic acid	CC(=O)OCC1=C(N2C(CC2=O)SC1)C(O)=O	3586.1	Standard polar	33892256
cephalosporanic acid	CC(=O)OCC1=C(N2C(CC2=O)SC1)C(O)=O	1862.4	Standard non polar	33892256
cephalosporanic acid	CC(=O)OCC1=C(N2C(CC2=O)SC1)C(O)=O	2112.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cephalosporanic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9330000000-21654b7d7056d1a3c770	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cephalosporanic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cephalosporanic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cephalosporanic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephalosporanic acid 10V, Positive-QTOF	splash10-0a4j-0490000000-71349c09ce7acb4c611a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephalosporanic acid 20V, Positive-QTOF	splash10-0m02-0930000000-4bc441a04f29e1a625e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephalosporanic acid 40V, Positive-QTOF	splash10-00di-1900000000-62ece541316e777ea27d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephalosporanic acid 10V, Negative-QTOF	splash10-0a4j-4190000000-49353884c62b33389af2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephalosporanic acid 20V, Negative-QTOF	splash10-0a4i-7980000000-fbd1e4ece1ccfe4562ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cephalosporanic acid 40V, Negative-QTOF	splash10-0a4i-9200000000-6e2b785a8234c9539a94	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8213644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10038079

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cephalosporanic acid (HMDB0249809)

MOL for HMDB0249809 (Cephalosporanic acid)

3D MOL for HMDB0249809 (Cephalosporanic acid)

3D SDF for HMDB0249809 (Cephalosporanic acid)

3D-SDF for HMDB0249809 (Cephalosporanic acid)

PDB for HMDB0249809 (Cephalosporanic acid)

3D PDB for HMDB0249809 (Cephalosporanic acid)

SMILES for HMDB0249809 (Cephalosporanic acid)

INCHI for HMDB0249809 (Cephalosporanic acid)

Structure for HMDB0249809 (Cephalosporanic acid)

3D Structure for HMDB0249809 (Cephalosporanic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra