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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:36:29 UTC

Update Date

2021-09-26 23:00:48 UTC

HMDB ID

HMDB0249751

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cefatriaxone

Description

7-[2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 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 7-[2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cefatriaxone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cefatriaxone 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


  Mrv1533004241523072D          

 36 39  0  0  0  0            999 V2000
    3.4214   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -0.2615    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
    4.8503    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -0.6740    0.0000 N   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 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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0249751
     RDKit          3D
Cefatriaxone
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.4417   -1.2604   -2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -0.0365   -1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.3765   -1.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    0.7788    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    0.8582    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    1.2823    2.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.5299    1.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    0.6501    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    1.3432    2.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    2.5417    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    0.0639    2.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -0.6935    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -0.2223    2.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768   -0.7734    1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    0.8745    2.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -1.7238    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.5665    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -2.4444   -1.5072 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -0.7762   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.1896   -2.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853    1.4384   -2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    2.3490   -2.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    1.7195   -2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    2.8830   -2.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2019    0.7128   -2.4822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371   -0.4961   -2.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674   -1.5277   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -2.0578    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -2.0487    1.6099 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -0.6144    2.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    1.1899    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    1.1407   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    1.6969    0.0627 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    1.9532    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535    2.4316    2.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508    1.6026    1.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -1.0809   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -1.6163   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -1.9836   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    0.1814    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.0262    3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    1.6584    2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683   -3.6715    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -2.3993    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    0.9490   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -1.6755   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739   -1.2069   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060   -2.4636   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.2665   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -3.0141   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.8240    3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    0.8236   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    3.1246    3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833    2.0744    3.0620 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
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
  4 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 30  8  1  0
 36 31  1  0
 30 11  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 40  1  0
  8 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 30 51  1  0
 32 52  1  0
 35 53  1  0
 35 54  1  0
M  END


  Mrv1533004241523072D          

 36 39  0  0  0  0            999 V2000
    3.4214   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -0.2615    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
    4.8503    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -0.6740    0.0000 N   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 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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249751

> <DATABASE_NAME>
hmdb

> <SMILES>
CON=C(C(=O)NC1C2SCC(CSC3=NC(=O)C(=O)NN3C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)

> <INCHI_KEY>
VAAUVRVFOQPIGI-UHFFFAOYSA-N

> <FORMULA>
C18H18N8O7S3

> <MOLECULAR_WEIGHT>
554.57

> <EXACT_MASS>
554.046058474

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
52.267496909239654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-2.364134897531045

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.472765876176457

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1385537144527116

> <JCHEM_PKA_STRONGEST_BASIC>
3.912431071181867

> <JCHEM_POLAR_SURFACE_AREA>
208.98000000000002

> <JCHEM_REFRACTIVITY>
128.46669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249751
     RDKit          3D
Cefatriaxone
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.4417   -1.2604   -2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -0.0365   -1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.3765   -1.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    0.7788    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    0.8582    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    1.2823    2.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.5299    1.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    0.6501    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    1.3432    2.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    2.5417    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    0.0639    2.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -0.6935    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -0.2223    2.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768   -0.7734    1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    0.8745    2.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -1.7238    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.5665    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -2.4444   -1.5072 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -0.7762   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.1896   -2.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853    1.4384   -2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    2.3490   -2.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    1.7195   -2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    2.8830   -2.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2019    0.7128   -2.4822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371   -0.4961   -2.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674   -1.5277   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -2.0578    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -2.0487    1.6099 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -0.6144    2.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    1.1899    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    1.1407   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    1.6969    0.0627 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    1.9532    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535    2.4316    2.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508    1.6026    1.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -1.0809   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -1.6163   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -1.9836   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    0.1814    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.0262    3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    1.6584    2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683   -3.6715    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -2.3993    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    0.9490   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -1.6755   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739   -1.2069   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060   -2.4636   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.2665   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -3.0141   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.8240    3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    0.8236   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    3.1246    3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833    2.0744    3.0620 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
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
  4 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 30  8  1  0
 36 31  1  0
 30 11  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 40  1  0
  8 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 30 51  1  0
 32 52  1  0
 35 53  1  0
 35 54  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.387  -1.258   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.720  -0.488   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.720   1.052   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       9.054   1.822   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.388   1.052   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.721   1.822   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.388  -0.488   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.721  -1.258   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       9.054  -1.258   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0       6.387   1.822   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       5.053   1.052   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.719   1.822   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.386   1.052   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.052   1.822   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.052   3.362   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.488   3.362   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.488   1.822   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.577   0.733   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -1.577   4.451   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.179   5.938   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.309   6.337   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.267   7.027   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -3.755   6.629   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -4.844   7.718   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.331   7.319   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.869   8.515   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.838   9.712   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0      -1.999  11.003   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0      -0.512  10.605   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.431   9.067   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.685  11.574   0.000  0.00  0.00           N+0
HETATM   32  S   UNK     0       2.386   4.132   0.000  0.00  0.00           S+0
HETATM   33  C   UNK     0       3.719   3.362   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.386  -0.488   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.052  -1.258   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.719  -1.258   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2                                                       
CONECT   10    3   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   14   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   26                                                       
CONECT   31   29                                                            
CONECT   32   15   33                                                       
CONECT   33   32   12                                                       
CONECT   34   13   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0249786
HETATM    1  C1  UNL     1       7.416   2.171  -1.495  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.940   1.655  -0.275  1.00  0.00           O  
HETATM    3  N1  UNL     1       5.701   1.204  -0.028  1.00  0.00           N  
HETATM    4  C2  UNL     1       5.285   0.108   0.422  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.844  -0.064   0.571  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.403  -1.156   1.021  1.00  0.00           O  
HETATM    7  N2  UNL     1       2.924   0.972   0.221  1.00  0.00           N  
HETATM    8  C4  UNL     1       1.511   0.845   0.352  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.869   2.010   1.058  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.194   2.820   1.979  1.00  0.00           O  
HETATM   11  N3  UNL     1      -0.241   1.807   0.254  1.00  0.00           N  
HETATM   12  C6  UNL     1      -1.663   1.870   0.135  1.00  0.00           C  
HETATM   13  C7  UNL     1      -2.400   3.039   0.567  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.612   3.211   0.528  1.00  0.00           O  
HETATM   15  O5  UNL     1      -1.668   4.132   1.104  1.00  0.00           O  
HETATM   16  C8  UNL     1      -2.292   0.834  -0.360  1.00  0.00           C  
HETATM   17  C9  UNL     1      -3.719   0.704  -0.564  1.00  0.00           C  
HETATM   18  S1  UNL     1      -4.345  -0.726   0.430  1.00  0.00           S  
HETATM   19  C10 UNL     1      -6.101  -0.808   0.117  1.00  0.00           C  
HETATM   20  N4  UNL     1      -6.976  -0.131   0.883  1.00  0.00           N  
HETATM   21  C11 UNL     1      -8.305  -0.228   0.602  1.00  0.00           C  
HETATM   22  O6  UNL     1      -9.130   0.404   1.316  1.00  0.00           O  
HETATM   23  C12 UNL     1      -8.743  -1.001  -0.442  1.00  0.00           C  
HETATM   24  O7  UNL     1      -9.954  -1.077  -0.682  1.00  0.00           O  
HETATM   25  N5  UNL     1      -7.846  -1.660  -1.181  1.00  0.00           N  
HETATM   26  N6  UNL     1      -6.539  -1.568  -0.909  1.00  0.00           N  
HETATM   27  C13 UNL     1      -5.579  -2.281  -1.712  1.00  0.00           C  
HETATM   28  C14 UNL     1      -1.482  -0.369  -0.738  1.00  0.00           C  
HETATM   29  S2  UNL     1      -0.047   0.013  -1.736  1.00  0.00           S  
HETATM   30  C15 UNL     1       0.674   1.378  -0.784  1.00  0.00           C  
HETATM   31  C16 UNL     1       6.165  -1.013   0.807  1.00  0.00           C  
HETATM   32  C17 UNL     1       7.529  -0.922   0.693  1.00  0.00           C  
HETATM   33  S3  UNL     1       8.028  -2.470   1.266  1.00  0.00           S  
HETATM   34  C18 UNL     1       6.492  -3.117   1.606  1.00  0.00           C  
HETATM   35  N7  UNL     1       6.131  -4.417   2.132  1.00  0.00           N  
HETATM   36  N8  UNL     1       5.687  -2.133   1.269  1.00  0.00           N  
HETATM   37  H1  UNL     1       6.628   2.555  -2.157  1.00  0.00           H  
HETATM   38  H2  UNL     1       8.140   3.013  -1.293  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.999   1.359  -2.011  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.318   1.862  -0.147  1.00  0.00           H  
HETATM   41  H5  UNL     1       1.126  -0.100   0.741  1.00  0.00           H  
HETATM   42  H6  UNL     1      -1.899   4.451   2.037  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.914   0.462  -1.652  1.00  0.00           H  
HETATM   44  H8  UNL     1      -4.389   1.517  -0.335  1.00  0.00           H  
HETATM   45  H9  UNL     1      -8.137  -2.263  -1.990  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.202  -1.597  -2.507  1.00  0.00           H  
HETATM   47  H11 UNL     1      -6.082  -3.137  -2.181  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.723  -2.665  -1.129  1.00  0.00           H  
HETATM   49  H13 UNL     1      -2.159  -1.099  -1.204  1.00  0.00           H  
HETATM   50  H14 UNL     1      -1.156  -0.825   0.231  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.138   2.176  -1.368  1.00  0.00           H  
HETATM   52  H16 UNL     1       8.166  -0.093   0.335  1.00  0.00           H  
HETATM   53  H17 UNL     1       5.359  -4.402   2.831  1.00  0.00           H  
HETATM   54  H18 UNL     1       6.635  -5.247   1.799  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   31
CONECT    5    6    6    7
CONECT    7    8   40
CONECT    8    9   30   41
CONECT    9   10   10   11
CONECT   11   12   30
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   42
CONECT   16   17   28
CONECT   17   18   43   44
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   25
CONECT   25   26   45
CONECT   26   27
CONECT   27   46   47   48
CONECT   28   29   49   50
CONECT   29   30
CONECT   30   51
CONECT   31   32   32   36
CONECT   32   33   52
CONECT   33   34
CONECT   34   35   36   36
CONECT   35   53   54
END

HMDB0249751
     RDKit          3D
Cefatriaxone
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.4417   -1.2604   -2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -0.0365   -1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.3765   -1.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    0.7788    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    0.8582    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    1.2823    2.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.5299    1.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    0.6501    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    1.3432    2.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    2.5417    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    0.0639    2.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -0.6935    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -0.2223    2.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768   -0.7734    1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    0.8745    2.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -1.7238    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.5665    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -2.4444   -1.5072 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -0.7762   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.1896   -2.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853    1.4384   -2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    2.3490   -2.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    1.7195   -2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    2.8830   -2.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2019    0.7128   -2.4822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371   -0.4961   -2.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674   -1.5277   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -2.0578    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -2.0487    1.6099 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -0.6144    2.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    1.1899    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    1.1407   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    1.6969    0.0627 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    1.9532    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535    2.4316    2.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508    1.6026    1.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -1.0809   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -1.6163   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -1.9836   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    0.1814    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.0262    3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    1.6584    2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683   -3.6715    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -2.3993    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    0.9490   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -1.6755   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739   -1.2069   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060   -2.4636   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.2665   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -3.0141   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.8240    3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    0.8236   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    3.1246    3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833    2.0744    3.0620 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
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
  4 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 30  8  1  0
 36 31  1  0
 30 11  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 40  1  0
  8 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 30 51  1  0
 32 52  1  0
 35 53  1  0
 35 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-[2-(2-Imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
7-[2-(2-Imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
7-[2-(2-Imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator

Chemical Formula

C₁₈H₁₈N₈O₇S₃

Average Molecular Weight

554.57

Monoisotopic Molecular Weight

554.046058474

IUPAC Name

7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]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-{[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]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(CSC3=NC(=O)C(=O)NN3C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1

InChI Identifier

InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)

InChI Key

VAAUVRVFOQPIGI-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
Aryl thioether
2,4-disubstituted 1,3-thiazole
Alkylarylthioether
Meta-thiazine
1,2,4-triazine
1,3-thiazol-2-amine
Triazine
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiazole
Amino acid or derivatives
Azetidine
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Sulfenyl compound
Hemithioaminal
Thioether
Dialkylthioether
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
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	-0.01	ALOGPS
logP	-2.4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	208.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128.47 m³·mol⁻¹	ChemAxon
Polarizability	52.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.649	30932474
DeepCCS	[M-H]-	216.272	30932474
DeepCCS	[M-2H]-	249.157	30932474
DeepCCS	[M+Na]+	224.723	30932474
AllCCS	[M+H]+	211.6	32859911
AllCCS	[M+H-H2O]+	210.4	32859911
AllCCS	[M+NH4]+	212.8	32859911
AllCCS	[M+Na]+	213.1	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	200.6	32859911
AllCCS	[M+HCOO]-	201.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.9969 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.09 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefatriaxone,1TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N)=N1	4729.4	Semi standard non polar	33892256
Cefatriaxone,1TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N)=N1	3976.0	Standard non polar	33892256
Cefatriaxone,1TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N)=N1	8784.7	Standard polar	33892256
Cefatriaxone,1TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	4842.4	Semi standard non polar	33892256
Cefatriaxone,1TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	4027.1	Standard non polar	33892256
Cefatriaxone,1TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	8864.1	Standard polar	33892256
Cefatriaxone,1TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	4638.8	Semi standard non polar	33892256
Cefatriaxone,1TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	4049.5	Standard non polar	33892256
Cefatriaxone,1TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	8463.0	Standard polar	33892256
Cefatriaxone,1TMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N)=N1	4707.1	Semi standard non polar	33892256
Cefatriaxone,1TMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N)=N1	4096.6	Standard non polar	33892256
Cefatriaxone,1TMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N)=N1	8812.1	Standard polar	33892256
Cefatriaxone,2TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	4696.1	Semi standard non polar	33892256
Cefatriaxone,2TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	3963.4	Standard non polar	33892256
Cefatriaxone,2TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	8441.4	Standard polar	33892256
Cefatriaxone,2TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	4515.6	Semi standard non polar	33892256
Cefatriaxone,2TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	4005.3	Standard non polar	33892256
Cefatriaxone,2TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	8028.3	Standard polar	33892256
Cefatriaxone,2TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N)=N1	4591.7	Semi standard non polar	33892256
Cefatriaxone,2TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N)=N1	4030.8	Standard non polar	33892256
Cefatriaxone,2TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N)=N1	8378.8	Standard polar	33892256
Cefatriaxone,2TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4615.7	Semi standard non polar	33892256
Cefatriaxone,2TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4044.8	Standard non polar	33892256
Cefatriaxone,2TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	7977.3	Standard polar	33892256
Cefatriaxone,2TMS,isomer #5	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	4685.3	Semi standard non polar	33892256
Cefatriaxone,2TMS,isomer #5	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	4064.8	Standard non polar	33892256
Cefatriaxone,2TMS,isomer #5	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	8382.2	Standard polar	33892256
Cefatriaxone,2TMS,isomer #6	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4681.7	Semi standard non polar	33892256
Cefatriaxone,2TMS,isomer #6	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4116.2	Standard non polar	33892256
Cefatriaxone,2TMS,isomer #6	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	8183.9	Standard polar	33892256
Cefatriaxone,2TMS,isomer #7	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	4516.6	Semi standard non polar	33892256
Cefatriaxone,2TMS,isomer #7	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	4110.1	Standard non polar	33892256
Cefatriaxone,2TMS,isomer #7	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	8004.9	Standard polar	33892256
Cefatriaxone,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4539.5	Semi standard non polar	33892256
Cefatriaxone,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4011.5	Standard non polar	33892256
Cefatriaxone,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	7485.1	Standard polar	33892256
Cefatriaxone,3TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	4624.6	Semi standard non polar	33892256
Cefatriaxone,3TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	4023.0	Standard non polar	33892256
Cefatriaxone,3TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	7954.6	Standard polar	33892256
Cefatriaxone,3TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4615.4	Semi standard non polar	33892256
Cefatriaxone,3TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4051.3	Standard non polar	33892256
Cefatriaxone,3TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7829.6	Standard polar	33892256
Cefatriaxone,3TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	4462.8	Semi standard non polar	33892256
Cefatriaxone,3TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	4073.5	Standard non polar	33892256
Cefatriaxone,3TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	7614.8	Standard polar	33892256
Cefatriaxone,3TMS,isomer #5	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4556.9	Semi standard non polar	33892256
Cefatriaxone,3TMS,isomer #5	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4102.9	Standard non polar	33892256
Cefatriaxone,3TMS,isomer #5	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	7442.7	Standard polar	33892256
Cefatriaxone,3TMS,isomer #6	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4544.3	Semi standard non polar	33892256
Cefatriaxone,3TMS,isomer #6	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4140.6	Standard non polar	33892256
Cefatriaxone,3TMS,isomer #6	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7318.8	Standard polar	33892256
Cefatriaxone,3TMS,isomer #7	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4582.1	Semi standard non polar	33892256
Cefatriaxone,3TMS,isomer #7	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4156.3	Standard non polar	33892256
Cefatriaxone,3TMS,isomer #7	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7689.8	Standard polar	33892256
Cefatriaxone,4TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4531.7	Semi standard non polar	33892256
Cefatriaxone,4TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4077.6	Standard non polar	33892256
Cefatriaxone,4TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	6997.6	Standard polar	33892256
Cefatriaxone,4TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4498.0	Semi standard non polar	33892256
Cefatriaxone,4TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4105.1	Standard non polar	33892256
Cefatriaxone,4TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6912.4	Standard polar	33892256
Cefatriaxone,4TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4572.9	Semi standard non polar	33892256
Cefatriaxone,4TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4112.3	Standard non polar	33892256
Cefatriaxone,4TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7361.9	Standard polar	33892256
Cefatriaxone,4TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4500.4	Semi standard non polar	33892256
Cefatriaxone,4TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4195.0	Standard non polar	33892256
Cefatriaxone,4TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6813.8	Standard polar	33892256
Cefatriaxone,1TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N)=N1	4914.2	Semi standard non polar	33892256
Cefatriaxone,1TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N)=N1	4185.8	Standard non polar	33892256
Cefatriaxone,1TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N)=N1	8591.2	Standard polar	33892256
Cefatriaxone,1TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5003.5	Semi standard non polar	33892256
Cefatriaxone,1TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4271.5	Standard non polar	33892256
Cefatriaxone,1TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	8518.7	Standard polar	33892256
Cefatriaxone,1TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4868.9	Semi standard non polar	33892256
Cefatriaxone,1TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4257.5	Standard non polar	33892256
Cefatriaxone,1TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	8238.7	Standard polar	33892256
Cefatriaxone,1TBDMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N)=N1	4945.4	Semi standard non polar	33892256
Cefatriaxone,1TBDMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N)=N1	4291.4	Standard non polar	33892256
Cefatriaxone,1TBDMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N)=N1	8461.1	Standard polar	33892256
Cefatriaxone,2TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4989.2	Semi standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4375.9	Standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	8017.9	Standard polar	33892256
Cefatriaxone,2TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4891.5	Semi standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4389.3	Standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	7752.8	Standard polar	33892256
Cefatriaxone,2TBDMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N)=N1	4972.7	Semi standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N)=N1	4402.0	Standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N)=N1	7997.2	Standard polar	33892256
Cefatriaxone,2TBDMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4967.1	Semi standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4459.7	Standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	7562.7	Standard polar	33892256
Cefatriaxone,2TBDMS,isomer #5	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5043.0	Semi standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #5	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4464.8	Standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #5	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	7807.6	Standard polar	33892256
Cefatriaxone,2TBDMS,isomer #6	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5038.0	Semi standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #6	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4485.4	Standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #6	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	7827.5	Standard polar	33892256
Cefatriaxone,2TBDMS,isomer #7	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4942.2	Semi standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #7	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4486.0	Standard non polar	33892256
Cefatriaxone,2TBDMS,isomer #7	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	7624.5	Standard polar	33892256
Cefatriaxone,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5005.2	Semi standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4571.5	Standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	7136.2	Standard polar	33892256
Cefatriaxone,3TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5098.1	Semi standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4571.9	Standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	7451.2	Standard polar	33892256
Cefatriaxone,3TBDMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5081.1	Semi standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4585.2	Standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	7443.5	Standard polar	33892256
Cefatriaxone,3TBDMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4992.4	Semi standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4597.3	Standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	7270.6	Standard polar	33892256
Cefatriaxone,3TBDMS,isomer #5	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5046.9	Semi standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #5	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4656.4	Standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #5	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	6985.4	Standard polar	33892256
Cefatriaxone,3TBDMS,isomer #6	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)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	5030.3	Semi standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #6	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)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	4688.8	Standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #6	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)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	6961.4	Standard polar	33892256
Cefatriaxone,3TBDMS,isomer #7	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5113.5	Semi standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #7	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4688.1	Standard non polar	33892256
Cefatriaxone,3TBDMS,isomer #7	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	7187.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefatriaxone 10V, Positive-QTOF	splash10-0a4i-0035090000-95635abd877a8fd6cb91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefatriaxone 20V, Positive-QTOF	splash10-0avi-0346190000-911f4d85b56d153af06c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefatriaxone 40V, Positive-QTOF	splash10-0a6r-2852920000-7ca6f5e4bb138713ac91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefatriaxone 10V, Negative-QTOF	splash10-0pbi-0970070000-23b6337d935989e52bde	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefatriaxone 20V, Negative-QTOF	splash10-0a4i-1900000000-efb85e887b54c94789c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefatriaxone 40V, Negative-QTOF	splash10-052f-9300000000-540dde27c8f9e8118115	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2657

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 Cefatriaxone (HMDB0249751)

MOL for HMDB0249751 (Cefatriaxone)

3D MOL for HMDB0249751 (Cefatriaxone)

3D SDF for HMDB0249751 (Cefatriaxone)

3D-SDF for HMDB0249751 (Cefatriaxone)

PDB for HMDB0249751 (Cefatriaxone)

3D PDB for HMDB0249751 (Cefatriaxone)

SMILES for HMDB0249751 (Cefatriaxone)

INCHI for HMDB0249751 (Cefatriaxone)

Structure for HMDB0249751 (Cefatriaxone)

3D Structure for HMDB0249751 (Cefatriaxone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra

NMR Spectra