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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:37:09 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0249761

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cefetamet

Description

Cefetamet belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. Based on a literature review a significant number of articles have been published on Cefetamet. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cefetamet is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cefetamet 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


  Mrv1652309112108372D          

 26 28  0  0  0  0            999 V2000
    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
   -0.8449    2.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    3.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    3.5511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    4.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919    3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    4.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    5.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    5.8945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    5.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    4.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    6.2002    0.0000 N   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
  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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0249761
     RDKit          3D
cefetamet
 41 43  0  0  0  0  0  0  0  0999 V2000
    3.5997   -2.4675    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -1.7068   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -0.8415   -0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.4325   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    1.3507   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    2.5896   -0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.8599    0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    1.7566    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    1.5992    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    1.9289    2.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    0.9038    0.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.0335    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974    0.3011    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3109   -0.4363    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048    1.3814    1.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -1.0381   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630   -1.9379   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.3707   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.1141   -2.0021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    1.4406   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    0.9017   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    2.2163   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675    2.1160   -0.5809 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    0.4283   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -0.3423   -0.5345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    0.0264   -0.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -2.8279    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -3.3211    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -1.8051    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -0.1602    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    2.8363    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    1.3678    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135   -2.7055   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -2.4510    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0773   -1.4435   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -2.0192   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -1.9480   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    2.3382   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    3.1337   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -1.1754   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -0.0589    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 20  8  1  0
 26 21  1  0
 20 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  8 31  1  0
 15 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 25 40  1  0
 25 41  1  0
M  END


  Mrv1652309112108372D          

 26 28  0  0  0  0            999 V2000
    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
   -0.8449    2.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    3.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    3.5511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    4.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919    3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    4.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    5.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    5.8945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    5.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    4.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    6.2002    0.0000 N   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
  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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249761

> <DATABASE_NAME>
hmdb

> <SMILES>
CON=C(C(=O)NC1C2SCC(C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)

> <INCHI_KEY>
MQLRYUCJDNBWMV-UHFFFAOYSA-N

> <FORMULA>
C14H15N5O5S2

> <MOLECULAR_WEIGHT>
397.42

> <EXACT_MASS>
397.051460951

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.92319722125622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-1.0820389747511066

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.070017947431952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.214622375414643

> <JCHEM_PKA_STRONGEST_BASIC>
4.21502496821985

> <JCHEM_POLAR_SURFACE_AREA>
147.20999999999998

> <JCHEM_REFRACTIVITY>
94.18209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249761
     RDKit          3D
cefetamet
 41 43  0  0  0  0  0  0  0  0999 V2000
    3.5997   -2.4675    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -1.7068   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -0.8415   -0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.4325   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    1.3507   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    2.5896   -0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.8599    0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    1.7566    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    1.5992    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    1.9289    2.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    0.9038    0.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.0335    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974    0.3011    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3109   -0.4363    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048    1.3814    1.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -1.0381   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630   -1.9379   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.3707   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.1141   -2.0021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    1.4406   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    0.9017   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    2.2163   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675    2.1160   -0.5809 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    0.4283   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -0.3423   -0.5345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    0.0264   -0.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -2.8279    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -3.3211    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -1.8051    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -0.1602    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    2.8363    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    1.3678    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135   -2.7055   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -2.4510    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0773   -1.4435   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -2.0192   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -1.9480   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    2.3382   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    3.1337   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -1.1754   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -0.0589    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 20  8  1  0
 26 21  1  0
 20 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  8 31  1  0
 15 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 25 40  1  0
 25 41  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       5.053   1.052   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.719   1.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.386   1.052   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.052   1.822   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.052   3.362   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.488   3.362   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.488   1.822   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.577   0.733   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -1.577   4.451   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.179   5.938   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.309   6.337   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.267   7.027   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.755   6.629   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -4.844   7.718   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.331   7.319   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.869   8.515   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.838   9.712   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0      -1.999  11.003   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0      -0.512  10.605   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.431   9.067   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.685  11.574   0.000  0.00  0.00           N+0
HETATM   22  S   UNK     0       2.386   4.132   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       3.719   3.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.386  -0.488   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.052  -1.258   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.719  -1.258   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    4    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   12   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   16                                                       
CONECT   21   19                                                            
CONECT   22    5   23                                                       
CONECT   23   22    2                                                       
CONECT   24    3   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0249761
HETATM    1  C1  UNL     1       3.600  -2.468   1.080  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.193  -1.707  -0.048  1.00  0.00           O  
HETATM    3  N1  UNL     1       2.130  -0.841  -0.009  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.405   0.433  -0.128  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.286   1.351  -0.087  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.405   2.590  -0.188  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.039   0.860   0.075  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.138   1.757   0.115  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.106   1.599   1.200  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.168   1.929   2.411  1.00  0.00           O  
HETATM   11  N3  UNL     1      -2.971   0.904   0.301  1.00  0.00           N  
HETATM   12  C6  UNL     1      -4.075   0.034   0.141  1.00  0.00           C  
HETATM   13  C7  UNL     1      -5.297   0.301   0.901  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.311  -0.436   0.820  1.00  0.00           O  
HETATM   15  O5  UNL     1      -5.405   1.381   1.752  1.00  0.00           O  
HETATM   16  C8  UNL     1      -4.005  -1.038  -0.674  1.00  0.00           C  
HETATM   17  C9  UNL     1      -5.163  -1.938  -0.837  1.00  0.00           C  
HETATM   18  C10 UNL     1      -2.762  -1.371  -1.415  1.00  0.00           C  
HETATM   19  S1  UNL     1      -1.923   0.114  -2.002  1.00  0.00           S  
HETATM   20  C11 UNL     1      -2.269   1.441  -0.839  1.00  0.00           C  
HETATM   21  C12 UNL     1       3.807   0.902  -0.296  1.00  0.00           C  
HETATM   22  C13 UNL     1       4.146   2.216  -0.424  1.00  0.00           C  
HETATM   23  S2  UNL     1       5.867   2.116  -0.581  1.00  0.00           S  
HETATM   24  C14 UNL     1       6.021   0.428  -0.473  1.00  0.00           C  
HETATM   25  N4  UNL     1       7.243  -0.342  -0.534  1.00  0.00           N  
HETATM   26  N5  UNL     1       4.787   0.026  -0.326  1.00  0.00           N  
HETATM   27  H1  UNL     1       2.736  -2.828   1.678  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.231  -3.321   0.734  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.216  -1.805   1.719  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.176  -0.160   0.162  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.859   2.836   0.010  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.941   1.368   2.637  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.913  -2.705  -1.605  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.465  -2.451   0.118  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.077  -1.443  -1.223  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.091  -2.019  -0.812  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.042  -1.948  -2.342  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.739   2.338  -1.301  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.530   3.134  -0.431  1.00  0.00           H  
HETATM   40  H14 UNL     1       7.252  -1.175  -1.147  1.00  0.00           H  
HETATM   41  H15 UNL     1       8.079  -0.059   0.023  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   21
CONECT    5    6    6    7
CONECT    7    8   30
CONECT    8    9   20   31
CONECT    9   10   10   11
CONECT   11   12   20
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   32
CONECT   16   17   18
CONECT   17   33   34   35
CONECT   18   19   36   37
CONECT   19   20
CONECT   20   38
CONECT   21   22   22   26
CONECT   22   23   39
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   40   41
END

HMDB0249761
     RDKit          3D
cefetamet
 41 43  0  0  0  0  0  0  0  0999 V2000
    3.5997   -2.4675    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -1.7068   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -0.8415   -0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.4325   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    1.3507   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    2.5896   -0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.8599    0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    1.7566    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    1.5992    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    1.9289    2.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    0.9038    0.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.0335    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974    0.3011    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3109   -0.4363    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048    1.3814    1.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -1.0381   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630   -1.9379   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.3707   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.1141   -2.0021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    1.4406   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    0.9017   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    2.2163   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675    2.1160   -0.5809 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    0.4283   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -0.3423   -0.5345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    0.0264   -0.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -2.8279    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -3.3211    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -1.8051    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -0.1602    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    2.8363    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    1.3678    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135   -2.7055   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -2.4510    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0773   -1.4435   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -2.0192   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -1.9480   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    2.3382   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    3.1337   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -1.1754   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -0.0589    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 20  8  1  0
 26 21  1  0
 20 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  8 31  1  0
 15 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 25 40  1  0
 25 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(2-Aminothiazol-4-yl)-2-(methoxyimino)acetamido-3-desacetoxyceph-3-em-4-carboxylic acid	HMDB

Chemical Formula

C₁₄H₁₅N₅O₅S₂

Average Molecular Weight

397.42

Monoisotopic Molecular Weight

397.051460951

IUPAC Name

7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CON=C(C(=O)NC1C2SCC(C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1

InChI Identifier

InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)

InChI Key

MQLRYUCJDNBWMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

Alternative Parents

Substituents

Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
2,4-disubstituted 1,3-thiazole
Meta-thiazine
1,3-thiazol-2-amine
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiazole
Amino acid or derivatives
Amino acid
Carboxamide group
Azetidine
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Dialkylthioether
Thioether
Hemithioaminal
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	-0.18	ALOGPS
logP	-1.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	4.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.18 m³·mol⁻¹	ChemAxon
Polarizability	37.92 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+H]+	187.174	30932474
DeepCCS	[M-H]-	184.816	30932474
DeepCCS	[M-2H]-	218.901	30932474
DeepCCS	[M+Na]+	194.306	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	182.4	32859911
AllCCS	[M+NH4]+	187.0	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	180.9	32859911
AllCCS	[M+Na-2H]-	180.8	32859911
AllCCS	[M+HCOO]-	180.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cefetamet	CON=C(C(=O)NC1C2SCC(C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1	4554.3	Standard polar	33892256
cefetamet	CON=C(C(=O)NC1C2SCC(C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1	3018.4	Standard non polar	33892256
cefetamet	CON=C(C(=O)NC1C2SCC(C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1	3576.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cefetamet,2TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	3415.4	Semi standard non polar	33892256
cefetamet,2TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	2935.9	Standard non polar	33892256
cefetamet,2TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	5944.0	Standard polar	33892256
cefetamet,2TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	3312.3	Semi standard non polar	33892256
cefetamet,2TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	2984.3	Standard non polar	33892256
cefetamet,2TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	5495.7	Standard polar	33892256
cefetamet,2TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3340.6	Semi standard non polar	33892256
cefetamet,2TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	2997.7	Standard non polar	33892256
cefetamet,2TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	5545.5	Standard polar	33892256
cefetamet,2TMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3405.7	Semi standard non polar	33892256
cefetamet,2TMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3077.5	Standard non polar	33892256
cefetamet,2TMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5790.8	Standard polar	33892256
cefetamet,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3343.7	Semi standard non polar	33892256
cefetamet,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3014.9	Standard non polar	33892256
cefetamet,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	5134.4	Standard polar	33892256
cefetamet,3TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3362.9	Semi standard non polar	33892256
cefetamet,3TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3067.1	Standard non polar	33892256
cefetamet,3TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5480.1	Standard polar	33892256
cefetamet,3TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3329.7	Semi standard non polar	33892256
cefetamet,3TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3134.4	Standard non polar	33892256
cefetamet,3TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5016.8	Standard polar	33892256
cefetamet,4TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3339.7	Semi standard non polar	33892256
cefetamet,4TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3150.8	Standard non polar	33892256
cefetamet,4TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4696.5	Standard polar	33892256
cefetamet,2TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3714.9	Semi standard non polar	33892256
cefetamet,2TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3355.2	Standard non polar	33892256
cefetamet,2TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5720.2	Standard polar	33892256
cefetamet,2TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	3638.8	Semi standard non polar	33892256
cefetamet,2TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	3380.0	Standard non polar	33892256
cefetamet,2TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	5390.6	Standard polar	33892256
cefetamet,2TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3670.4	Semi standard non polar	33892256
cefetamet,2TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3421.9	Standard non polar	33892256
cefetamet,2TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5325.3	Standard polar	33892256
cefetamet,2TBDMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3736.0	Semi standard non polar	33892256
cefetamet,2TBDMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3478.7	Standard non polar	33892256
cefetamet,2TBDMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5596.5	Standard polar	33892256
cefetamet,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3792.5	Semi standard non polar	33892256
cefetamet,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3585.8	Standard non polar	33892256
cefetamet,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5033.1	Standard polar	33892256
cefetamet,3TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3830.8	Semi standard non polar	33892256
cefetamet,3TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3637.1	Standard non polar	33892256
cefetamet,3TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5310.7	Standard polar	33892256
cefetamet,3TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3794.7	Semi standard non polar	33892256
cefetamet,3TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3712.2	Standard non polar	33892256
cefetamet,3TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4894.1	Standard polar	33892256
cefetamet,4TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3947.9	Semi standard non polar	33892256
cefetamet,4TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3882.8	Standard non polar	33892256
cefetamet,4TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4702.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefetamet GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9828000000-73a0fd12c113fe5b4925	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefetamet GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefetamet GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefetamet GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefetamet GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefetamet GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefetamet GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefetamet GC-MS (TBDMS_1_3) - 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 - Cefetamet 10V, Positive-QTOF	splash10-052b-0419000000-ba40cd1f6a38fb31c63d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefetamet 20V, Positive-QTOF	splash10-00kb-0967000000-154a28cfbe01b4faa00d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefetamet 40V, Positive-QTOF	splash10-056s-1902000000-4d1d4be8708770b14828	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefetamet 10V, Negative-QTOF	splash10-000i-0089000000-61fe6819941832a17df5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefetamet 20V, Negative-QTOF	splash10-0a4j-2937000000-0e25881881e947f2362b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefetamet 40V, Negative-QTOF	splash10-0a4m-9505000000-7a2799129588434dddf7	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 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	¹³C NMR Spectrum (1D, 500 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	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	¹³C NMR Spectrum (1D, 700 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, 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	¹H NMR Spectrum (1D, 900 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

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

21239826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefetamet

METLIN ID

Not Available

PubChem Compound

53396029

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 Cefetamet (HMDB0249761)

MOL for HMDB0249761 (Cefetamet)

3D MOL for HMDB0249761 (Cefetamet)

3D SDF for HMDB0249761 (Cefetamet)

3D-SDF for HMDB0249761 (Cefetamet)

PDB for HMDB0249761 (Cefetamet)

3D PDB for HMDB0249761 (Cefetamet)

SMILES for HMDB0249761 (Cefetamet)

INCHI for HMDB0249761 (Cefetamet)

Structure for HMDB0249761 (Cefetamet)

3D Structure for HMDB0249761 (Cefetamet)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra