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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:28:23 UTC

Update Date

2021-09-26 23:13:53 UTC

HMDB ID

HMDB0257478

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sanfetrinem

Description

1-(1-hydroxyethyl)-5-methoxy-2-oxo-1H,2H,5H,6H,7H,8H,8aH,8bH-azeto[2,1-a]isoindole-4-carboxylic acid belongs to the class of organic compounds known as carbapenems. These are beta-lactam derivatives in which the beta-lactam ring shares the nitrogen atom with a pyrrole-2-carboxylic acid. Based on a literature review very few articles have been published on 1-(1-hydroxyethyl)-5-methoxy-2-oxo-1H,2H,5H,6H,7H,8H,8aH,8bH-azeto[2,1-a]isoindole-4-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sanfetrinem is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sanfetrinem 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

HMDB0257478
     RDKit          3D
Sanfetrinem
 39 41  0  0  0  0  0  0  0  0999 V2000
   -4.3214    0.0004    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    0.6897    0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -0.1567   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -0.4891   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -1.5476   -2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -1.0464   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -0.7168   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    0.1924    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    1.1816    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    2.3170    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    3.1957    2.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    2.5977    1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    0.9638    0.8938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    0.9637    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    1.6642    1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.3907    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.5375   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -0.3946    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    0.2992   -1.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    0.1263   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -0.8549    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    0.6501    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.4280    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.1860    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    0.3831   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.9739   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -2.4143   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -1.8641   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -1.8241   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -0.1399   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.6286    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    3.4216    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -1.2306    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.6062   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -0.5852    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    0.6624    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -1.1226    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    1.1823   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    0.6468   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
  8  3  1  0
 20 13  1  0
 20  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
M  END


  Mrv1652309112120282D          

 20 22  0  0  0  0            999 V2000
   -0.1525   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -2.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -2.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -1.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -2.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -3.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -3.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -3.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -3.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257478

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CCCC2C3C(C(C)O)C(=O)N3C(C(O)=O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)

> <INCHI_KEY>
ICFDDEJRXZSWTA-UHFFFAOYSA-N

> <FORMULA>
C14H19NO5

> <MOLECULAR_WEIGHT>
281.308

> <EXACT_MASS>
281.126322716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.88926697625988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1-hydroxyethyl)-5-methoxy-2-oxo-1H,2H,5H,6H,7H,8H,8aH,8bH-azeto[2,1-a]isoindole-4-carboxylic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.5443065820000006

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.999977622108332

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0319252042763924

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7979666957906106

> <JCHEM_POLAR_SURFACE_AREA>
87.07000000000001

> <JCHEM_REFRACTIVITY>
70.19730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-hydroxyethyl)-5-methoxy-2-oxo-1H,5H,6H,7H,8H,8aH,8bH-azeto[2,1-a]isoindole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257478
     RDKit          3D
Sanfetrinem
 39 41  0  0  0  0  0  0  0  0999 V2000
   -4.3214    0.0004    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    0.6897    0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -0.1567   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -0.4891   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -1.5476   -2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -1.0464   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -0.7168   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    0.1924    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    1.1816    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    2.3170    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    3.1957    2.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    2.5977    1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    0.9638    0.8938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    0.9637    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    1.6642    1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.3907    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.5375   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -0.3946    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    0.2992   -1.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    0.1263   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -0.8549    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    0.6501    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.4280    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.1860    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    0.3831   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.9739   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -2.4143   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -1.8641   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -1.8241   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -0.1399   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.6286    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    3.4216    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -1.2306    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.6062   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -0.5852    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    0.6624    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -1.1226    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    1.1823   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    0.6468   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
  8  3  1  0
 20 13  1  0
 20  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  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      -0.285  -0.584   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.248  -0.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.887  -2.132   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.330  -2.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.868  -2.737   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.948  -1.639   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.439  -2.024   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -3.508   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.772  -4.606   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.280  -4.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.997  -5.072   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.791  -4.113   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.348  -3.574   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.053  -4.214   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.930  -6.610   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.564  -7.322   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.229  -7.437   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.184  -6.090   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.675  -6.476   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.142   0.523   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13                                                            
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    9   19                                                       
CONECT   19   18                                                            
CONECT   20    2                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0257478
HETATM    1  C1  UNL     1      -4.321   0.000   1.112  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.449   0.690   0.236  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.472  -0.157  -0.179  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.671  -0.489  -1.668  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.629  -1.548  -2.019  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.256  -1.046  -1.791  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.001  -0.717  -0.341  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.079   0.192   0.152  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.478   1.182   0.810  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.117   2.317   1.446  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.390   3.196   2.052  1.00  0.00           O  
HETATM   12  O3  UNL     1      -2.461   2.598   1.491  1.00  0.00           O  
HETATM   13  N1  UNL     1       0.935   0.964   0.894  1.00  0.00           N  
HETATM   14  C10 UNL     1       2.290   0.964   1.299  1.00  0.00           C  
HETATM   15  O4  UNL     1       3.103   1.664   1.898  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.370  -0.391   0.633  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.676  -0.538  -0.102  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.802  -0.395   0.900  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.789   0.299  -1.183  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.271   0.126  -0.255  1.00  0.00           C  
HETATM   21  H1  UNL     1      -4.756  -0.855   0.539  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.156   0.650   1.400  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.775  -0.428   1.957  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.618  -1.186   0.307  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.650   0.383  -2.311  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.664  -0.974  -1.739  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.809  -2.414  -1.357  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.813  -1.864  -3.044  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.448  -1.824  -2.165  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.025  -0.140  -2.408  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.066  -1.629   0.266  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.897   3.422   1.101  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.077  -1.231   1.269  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.710  -1.606  -0.462  1.00  0.00           H  
HETATM   35  H15 UNL     1       4.413  -0.585   1.916  1.00  0.00           H  
HETATM   36  H16 UNL     1       5.167   0.662   0.807  1.00  0.00           H  
HETATM   37  H17 UNL     1       5.616  -1.123   0.685  1.00  0.00           H  
HETATM   38  H18 UNL     1       4.185   1.182  -0.985  1.00  0.00           H  
HETATM   39  H19 UNL     1       1.567   0.647  -1.162  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    8   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   20   31
CONECT    8    9    9
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   12   32
CONECT   13   14   20
CONECT   14   15   15   16
CONECT   16   17   20   33
CONECT   17   18   19   34
CONECT   18   35   36   37
CONECT   19   38
CONECT   20   39
END

HMDB0257478
     RDKit          3D
Sanfetrinem
 39 41  0  0  0  0  0  0  0  0999 V2000
   -4.3214    0.0004    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    0.6897    0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -0.1567   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -0.4891   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -1.5476   -2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -1.0464   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -0.7168   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    0.1924    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    1.1816    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    2.3170    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    3.1957    2.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    2.5977    1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    0.9638    0.8938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    0.9637    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    1.6642    1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.3907    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.5375   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -0.3946    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    0.2992   -1.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    0.1263   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -0.8549    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    0.6501    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.4280    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.1860    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    0.3831   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.9739   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -2.4143   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -1.8641   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -1.8241   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -0.1399   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.6286    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    3.4216    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -1.2306    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.6062   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -0.5852    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    0.6624    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -1.1226    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    1.1823   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    0.6468   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
  8  3  1  0
 20 13  1  0
 20  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(1-Hydroxyethyl)-5-methoxy-2-oxo-1H,2H,5H,6H,7H,8H,8ah,8BH-azeto[2,1-a]isoindole-4-carboxylate	Generator

Chemical Formula

C₁₄H₁₉NO₅

Average Molecular Weight

281.308

Monoisotopic Molecular Weight

281.126322716

IUPAC Name

1-(1-hydroxyethyl)-5-methoxy-2-oxo-1H,2H,5H,6H,7H,8H,8aH,8bH-azeto[2,1-a]isoindole-4-carboxylic acid

Traditional Name

1-(1-hydroxyethyl)-5-methoxy-2-oxo-1H,5H,6H,7H,8H,8aH,8bH-azeto[2,1-a]isoindole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1CCCC2C3C(C(C)O)C(=O)N3C(C(O)=O)=C12

InChI Identifier

InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)

InChI Key

ICFDDEJRXZSWTA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbapenems. These are beta-lactam derivatives in which the beta-lactam ring shares the nitrogen atom with a pyrrole-2-carboxylic acid.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Carbapenems

Alternative Parents

Substituents

Carbapenem
Alpha-amino acid or derivatives
Isoindole
Isoindole or derivatives
Pyrroline carboxylic acid
Pyrroline carboxylic acid or derivatives
Azepine
Tertiary carboxylic acid amide
Pyrroline
Azetidine
Carboxamide group
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Alcohol
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
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)

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	0.29	ALOGPS
logP	-0.54	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.2 m³·mol⁻¹	ChemAxon
Polarizability	28.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	203.623	30932474
DeepCCS	[M+Na]+	179.188	30932474
AllCCS	[M+H]+	164.8	32859911
AllCCS	[M+H-H2O]+	161.4	32859911
AllCCS	[M+NH4]+	167.9	32859911
AllCCS	[M+Na]+	168.8	32859911
AllCCS	[M-H]-	168.7	32859911
AllCCS	[M+Na-2H]-	168.4	32859911
AllCCS	[M+HCOO]-	168.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sanfetrinem	COC1CCCC2C3C(C(C)O)C(=O)N3C(C(O)=O)=C12	3564.2	Standard polar	33892256
Sanfetrinem	COC1CCCC2C3C(C(C)O)C(=O)N3C(C(O)=O)=C12	2239.6	Standard non polar	33892256
Sanfetrinem	COC1CCCC2C3C(C(C)O)C(=O)N3C(C(O)=O)=C12	2304.5	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 - Sanfetrinem GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5690000000-2b8ff3d3e7f0800b678a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanfetrinem GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanfetrinem GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanfetrinem GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanfetrinem GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanfetrinem GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanfetrinem GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanfetrinem GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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

4932136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6426700

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 Sanfetrinem (HMDB0257478)

MOL for HMDB0257478 (Sanfetrinem)

3D MOL for HMDB0257478 (Sanfetrinem)

3D SDF for HMDB0257478 (Sanfetrinem)

3D-SDF for HMDB0257478 (Sanfetrinem)

PDB for HMDB0257478 (Sanfetrinem)

3D PDB for HMDB0257478 (Sanfetrinem)

SMILES for HMDB0257478 (Sanfetrinem)

INCHI for HMDB0257478 (Sanfetrinem)

Structure for HMDB0257478 (Sanfetrinem)

3D Structure for HMDB0257478 (Sanfetrinem)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra