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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:36:43 UTC

Update Date

2021-09-26 23:00:49 UTC

HMDB ID

HMDB0249755

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cefcanel

Description

Cefcanel 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 very few articles have been published on Cefcanel. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cefcanel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cefcanel 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          

 31 34  0  0  0  0            999 V2000
    6.2620    0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -0.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.2570    0.0000 N   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
    4.8895    0.8990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.9760    0.0000 S   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    3.1240    0.0000 C   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
   -2.5950    4.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    4.5615    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0249755
     RDKit          3D
Cefcanel
 49 52  0  0  0  0  0  0  0  0999 V2000
    6.3892    3.0006   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067    1.5091   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756    0.5999   -0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632   -0.6211   -0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -0.9946   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -2.6675   -1.2069 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -2.9572    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -2.0551    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -1.1403    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -0.8935    2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -1.5060    2.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.0972    3.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.2759    0.8289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    0.3763    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    0.5684    2.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.7737    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.0316   -0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    0.6194   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    1.8701   -0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076   -0.1842   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -1.5357   -0.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548    0.2259   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343   -0.1474    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6994    0.2312    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6208    1.0167    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3666    1.4016   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    1.0068   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.2800   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -1.1190   -1.5748 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -2.3575   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.5104   -1.5451 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648    3.4418   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613    3.3063   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528    3.2958   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -3.0001    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -4.0229    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -0.1543    3.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    1.8643    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -1.0109   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -0.0567   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852   -1.9281   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215   -0.7668    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9103   -0.0678    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5382    1.3217    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1176    2.0208   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0101    1.3202   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    1.0839   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -3.3874   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -2.4257   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  1  0
 31  2  1  0
 30  8  1  0
 28 13  1  0
 27 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  7 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 30 48  1  0
 30 49  1  0
M  END


  Mrv1652309112108372D          

 31 34  0  0  0  0            999 V2000
    6.2620    0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -0.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.2570    0.0000 N   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
    4.8895    0.8990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.9760    0.0000 S   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    3.1240    0.0000 C   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
   -2.5950    4.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    4.5615    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249755

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN=C(SCC2=C(N3C(SC2)C(NC(=O)C(O)C2=CC=CC=C2)C3=O)C(O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)

> <INCHI_KEY>
VDFFPBOAOLQAJV-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O5S3

> <MOLECULAR_WEIGHT>
478.56

> <EXACT_MASS>
478.043933218

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
45.64514017036882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2-hydroxy-2-phenylacetamido)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.5457305400000003

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.086620368922105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.12662417222165

> <JCHEM_PKA_STRONGEST_BASIC>
0.23834208908899146

> <JCHEM_POLAR_SURFACE_AREA>
132.72

> <JCHEM_REFRACTIVITY>
118.94079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(2-hydroxy-2-phenylacetamido)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249755
     RDKit          3D
Cefcanel
 49 52  0  0  0  0  0  0  0  0999 V2000
    6.3892    3.0006   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067    1.5091   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756    0.5999   -0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632   -0.6211   -0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -0.9946   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -2.6675   -1.2069 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -2.9572    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -2.0551    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -1.1403    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -0.8935    2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -1.5060    2.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.0972    3.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.2759    0.8289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    0.3763    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    0.5684    2.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.7737    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.0316   -0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    0.6194   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    1.8701   -0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076   -0.1842   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -1.5357   -0.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548    0.2259   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343   -0.1474    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6994    0.2312    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6208    1.0167    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3666    1.4016   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    1.0068   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.2800   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -1.1190   -1.5748 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -2.3575   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.5104   -1.5451 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648    3.4418   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613    3.3063   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528    3.2958   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -3.0001    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -4.0229    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -0.1543    3.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    1.8643    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -1.0109   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -0.0567   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852   -1.9281   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215   -0.7668    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9103   -0.0678    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5382    1.3217    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1176    2.0208   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0101    1.3202   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    1.0839   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -3.3874   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -2.4257   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  1  0
 31  2  1  0
 30  8  1  0
 28 13  1  0
 27 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  7 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 30 48  1  0
 30 49  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      11.689   0.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.158   0.534   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.388  -0.800   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       7.881  -0.480   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.720   1.052   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       9.127   1.678   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       6.387   1.822   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       5.053   1.052   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.719   1.822   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.386   1.052   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.052   1.822   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.052   3.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.488   3.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.488   1.822   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.577   0.733   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.577   4.451   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.179   5.938   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.309   6.337   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.267   7.027   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.755   6.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.154   5.141   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.641   4.743   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.730   5.832   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.331   7.319   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.844   7.718   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.869   8.515   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       2.386   4.132   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0       3.719   3.362   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.386  -0.488   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.052  -1.258   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.719  -1.258   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   11   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   19                                                            
CONECT   27   12   28                                                       
CONECT   28   27    9                                                       
CONECT   29   10   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0249755
HETATM    1  C1  UNL     1       6.389   3.001  -0.941  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.207   1.509  -0.884  1.00  0.00           C  
HETATM    3  N1  UNL     1       6.976   0.600  -0.295  1.00  0.00           N  
HETATM    4  N2  UNL     1       6.663  -0.621  -0.350  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.565  -0.995  -0.998  1.00  0.00           C  
HETATM    6  S1  UNL     1       4.915  -2.667  -1.207  1.00  0.00           S  
HETATM    7  C4  UNL     1       3.802  -2.957   0.223  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.630  -2.055   0.114  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.344  -1.140   0.996  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.123  -0.893   2.177  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.150  -1.506   2.476  1.00  0.00           O  
HETATM   12  O2  UNL     1       2.746   0.097   3.095  1.00  0.00           O  
HETATM   13  N3  UNL     1       1.190  -0.276   0.829  1.00  0.00           N  
HETATM   14  C8  UNL     1       0.102   0.376   1.443  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.258   0.568   2.630  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.494   0.774   0.148  1.00  0.00           C  
HETATM   17  N4  UNL     1      -1.665   0.032  -0.261  1.00  0.00           N  
HETATM   18  C10 UNL     1      -2.839   0.619  -0.747  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.911   1.870  -0.845  1.00  0.00           O  
HETATM   20  C11 UNL     1      -4.008  -0.184  -1.152  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.722  -1.536  -0.964  1.00  0.00           O  
HETATM   22  C12 UNL     1      -5.255   0.226  -0.456  1.00  0.00           C  
HETATM   23  C13 UNL     1      -5.534  -0.147   0.840  1.00  0.00           C  
HETATM   24  C14 UNL     1      -6.699   0.231   1.493  1.00  0.00           C  
HETATM   25  C15 UNL     1      -7.621   1.017   0.816  1.00  0.00           C  
HETATM   26  C16 UNL     1      -7.367   1.402  -0.475  1.00  0.00           C  
HETATM   27  C17 UNL     1      -6.192   1.007  -1.100  1.00  0.00           C  
HETATM   28  C18 UNL     1       0.804   0.280  -0.454  1.00  0.00           C  
HETATM   29  S2  UNL     1       0.629  -1.119  -1.575  1.00  0.00           S  
HETATM   30  C19 UNL     1       1.813  -2.358  -1.120  1.00  0.00           C  
HETATM   31  S3  UNL     1       4.973   0.510  -1.545  1.00  0.00           S  
HETATM   32  H1  UNL     1       5.365   3.442  -0.824  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.961   3.306  -0.032  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.853   3.296  -1.882  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.306  -3.000   1.167  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.371  -4.023   0.094  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.184  -0.154   3.873  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.607   1.864   0.054  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.611  -1.011  -0.181  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.127  -0.057  -2.259  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.185  -1.928  -0.203  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.822  -0.767   1.394  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.910  -0.068   2.514  1.00  0.00           H  
HETATM   44  H13 UNL     1      -8.538   1.322   1.312  1.00  0.00           H  
HETATM   45  H14 UNL     1      -8.118   2.021  -0.976  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.010   1.320  -2.117  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.468   1.084  -0.834  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.396  -3.387  -1.053  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.566  -2.426  -1.962  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   31
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   31
CONECT    6    7
CONECT    7    8   35   36
CONECT    8    9    9   30
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   12   37
CONECT   13   14   28
CONECT   14   15   15   16
CONECT   16   17   28   38
CONECT   17   18   39
CONECT   18   19   19   20
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   23   27
CONECT   23   24   42
CONECT   24   25   25   43
CONECT   25   26   44
CONECT   26   27   27   45
CONECT   27   46
CONECT   28   29   47
CONECT   29   30
CONECT   30   48   49
END

HMDB0249755
     RDKit          3D
Cefcanel
 49 52  0  0  0  0  0  0  0  0999 V2000
    6.3892    3.0006   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067    1.5091   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756    0.5999   -0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632   -0.6211   -0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -0.9946   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -2.6675   -1.2069 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -2.9572    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -2.0551    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -1.1403    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -0.8935    2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -1.5060    2.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.0972    3.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.2759    0.8289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    0.3763    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    0.5684    2.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.7737    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.0316   -0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    0.6194   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    1.8701   -0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076   -0.1842   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -1.5357   -0.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548    0.2259   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343   -0.1474    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6994    0.2312    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6208    1.0167    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3666    1.4016   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    1.0068   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.2800   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -1.1190   -1.5748 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -2.3575   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.5104   -1.5451 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648    3.4418   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613    3.3063   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528    3.2958   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -3.0001    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -4.0229    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -0.1543    3.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    1.8643    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -1.0109   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -0.0567   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852   -1.9281   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215   -0.7668    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9103   -0.0678    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5382    1.3217    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1176    2.0208   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0101    1.3202   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    1.0839   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -3.3874   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -2.4257   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  1  0
 31  2  1  0
 30  8  1  0
 28 13  1  0
 27 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  7 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 30 48  1  0
 30 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈N₄O₅S₃

Average Molecular Weight

478.56

Monoisotopic Molecular Weight

478.043933218

IUPAC Name

7-(2-hydroxy-2-phenylacetamido)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

7-(2-hydroxy-2-phenylacetamido)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=NN=C(SCC2=C(N3C(SC2)C(NC(=O)C(O)C2=CC=CC=C2)C3=O)C(O)=O)S1

InChI Identifier

InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)

InChI Key

VDFFPBOAOLQAJV-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
Phenylacetamide
Aryl thioether
Alkylarylthioether
Meta-thiazine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Thiadiazole
Azole
Heteroaromatic compound
Azetidine
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Azacycle
Dialkylthioether
Carboxylic acid derivative
Carboxylic acid
Sulfenyl compound
Monocarboxylic acid or derivatives
Hemithioaminal
Thioether
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Carbonyl group
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)

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	0.61	ALOGPS
logP	0.55	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.94 m³·mol⁻¹	ChemAxon
Polarizability	45.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.508	30932474
DeepCCS	[M-H]-	193.15	30932474
DeepCCS	[M-2H]-	226.993	30932474
DeepCCS	[M+Na]+	202.369	30932474
AllCCS	[M+H]+	202.1	32859911
AllCCS	[M+H-H2O]+	200.4	32859911
AllCCS	[M+NH4]+	203.6	32859911
AllCCS	[M+Na]+	204.0	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	189.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefcanel	CC1=NN=C(SCC2=C(N3C(SC2)C(NC(=O)C(O)C2=CC=CC=C2)C3=O)C(O)=O)S1	5297.4	Standard polar	33892256
Cefcanel	CC1=NN=C(SCC2=C(N3C(SC2)C(NC(=O)C(O)C2=CC=CC=C2)C3=O)C(O)=O)S1	3378.8	Standard non polar	33892256
Cefcanel	CC1=NN=C(SCC2=C(N3C(SC2)C(NC(=O)C(O)C2=CC=CC=C2)C3=O)C(O)=O)S1	4055.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefcanel,3TMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)O[Si](C)(C)C)N3C(=O)C(N(C(=O)C(O[Si](C)(C)C)C4=CC=CC=C4)[Si](C)(C)C)C3SC2)S1	3909.8	Semi standard non polar	33892256
Cefcanel,3TMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)O[Si](C)(C)C)N3C(=O)C(N(C(=O)C(O[Si](C)(C)C)C4=CC=CC=C4)[Si](C)(C)C)C3SC2)S1	3562.1	Standard non polar	33892256
Cefcanel,3TMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)O[Si](C)(C)C)N3C(=O)C(N(C(=O)C(O[Si](C)(C)C)C4=CC=CC=C4)[Si](C)(C)C)C3SC2)S1	5107.1	Standard polar	33892256
Cefcanel,3TBDMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)O[Si](C)(C)C(C)(C)C)N3C(=O)C(N(C(=O)C(O[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C3SC2)S1	4415.4	Semi standard non polar	33892256
Cefcanel,3TBDMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)O[Si](C)(C)C(C)(C)C)N3C(=O)C(N(C(=O)C(O[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C3SC2)S1	4152.8	Standard non polar	33892256
Cefcanel,3TBDMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)O[Si](C)(C)C(C)(C)C)N3C(=O)C(N(C(=O)C(O[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C3SC2)S1	5216.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-c451e7bcb5377b610fc7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefcanel GC-MS (TBDMS_2_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 - Cefcanel 10V, Positive-QTOF	splash10-01t9-0007900000-1a969e0594a2ff63d715	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcanel 20V, Positive-QTOF	splash10-03gr-3753900000-4d7d187208ee427ab548	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcanel 40V, Positive-QTOF	splash10-002f-9430100000-46e2bae0b2d2a3da73ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcanel 10V, Negative-QTOF	splash10-0006-2900700000-e914c498598f30072ce9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcanel 20V, Negative-QTOF	splash10-0059-8901700000-34f619ec9d59b05e866b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcanel 40V, Negative-QTOF	splash10-003u-9200000000-09b10ba7055090e9e680	2021-10-12	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

10805044

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15602397

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 Cefcanel (HMDB0249755)

MOL for HMDB0249755 (Cefcanel)

3D MOL for HMDB0249755 (Cefcanel)

3D SDF for HMDB0249755 (Cefcanel)

3D-SDF for HMDB0249755 (Cefcanel)

PDB for HMDB0249755 (Cefcanel)

3D PDB for HMDB0249755 (Cefcanel)

SMILES for HMDB0249755 (Cefcanel)

INCHI for HMDB0249755 (Cefcanel)

Structure for HMDB0249755 (Cefcanel)

3D Structure for HMDB0249755 (Cefcanel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra