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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:38 UTC

HMDB ID

HMDB0014499

Secondary Accession Numbers

HMDB14499

Metabolite Identification

Common Name

Aztreonam

Description

Aztreonam is only found in individuals that have used or taken this drug. It is a monocyclic beta-lactam antibiotic originally isolated from Chromobacterium violaceum. It is resistant to beta-lactamases and is used in gram-negative infections, especially of the meninges, bladder, and kidneys. It may cause a superinfection with gram-positive organisms. [PubChem]The bactericidal action of aztreonam results from the inhibition of bacterial cell wall synthesis due to a high affinity of aztreonam for penicillin binding protein 3 (PBP3). By binding to PBP3, aztreonam inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins. It is possible that aztreonam interferes with an autolysin inhibitor.

Structure

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

5742832
  Mrv1652305171807142D          

 45 46  0  0  1  0            999 V2000
    2.7497    2.6486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    1.5063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    2.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    3.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    2.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    3.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    1.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846   -0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -2.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    2.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    0.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -0.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929    0.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451    0.4666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    1.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2299    1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1868    2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   -1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8057   -1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -1.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798    1.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483   -3.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2514   -0.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
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 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 42  1  0  0  0  0
M  END

HMDB0014499
     RDKit          3D
Aztreonam
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.7077    0.4326    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -0.6916    0.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9328   -0.1351   -0.6389 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5668   -0.0862   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382    1.1281   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1654   -0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    1.3778    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    0.4812    0.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -0.7874    0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -1.8635    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -3.1814    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.7778   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.8905    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.7586    0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655   -0.9297    1.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    2.7560    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    3.0666    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    4.7183    0.0932 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    4.9195   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    6.0900   -1.1461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    3.7138   -0.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -1.3556   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -2.1475   -2.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -1.3041   -0.7468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -1.7794   -1.1983 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2934   -1.9471   -2.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -0.7043   -0.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -3.2499   -0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    1.2853    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    0.7865    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    0.1095    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -1.3813    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.8082   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -0.9636    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -3.9559    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -3.5261    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -3.1236    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -2.6758   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -1.6959   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.9153   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929   -1.0964    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    2.3976    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    5.9976   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    6.9608   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -3.2710   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
  7 16  1  0
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  3 22  1  0
 22 23  2  0
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  4 34  1  0
 11 35  1  0
 11 36  1  0
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 12 39  1  0
 12 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 28 45  1  0
M  END

5742832
  Mrv1652305171807142D          

 45 46  0  0  1  0            999 V2000
    2.7497    2.6486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    1.5063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    2.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    3.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    2.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    3.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    1.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846   -0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -2.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    2.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    0.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -0.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929    0.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451    0.4666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    1.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2299    1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1868    2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2804    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416   -2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3604    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    1.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    1.5361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    1.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    0.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7367    0.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    3.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4205   -1.6802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -1.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -1.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798    1.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483   -3.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5253    0.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514   -0.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
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  2 26  1  0  0  0  0
  2 28  1  0  0  0  0
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  8 22  1  0  0  0  0
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 17 12  1  1  0  0  0
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 12 34  1  0  0  0  0
 13 21  2  0  0  0  0
 14 23  1  0  0  0  0
 14 28  2  0  0  0  0
 15 28  1  0  0  0  0
 15 44  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 19  1  6  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
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 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014499

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OC(=O)C(O\N=C(/C(=O)N([H])[C@]1([H])C(=O)N([C@@]1([H])C([H])([H])[H])S(=O)(=O)O[H])C1=C([H])SC(=N1)N([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1

> <INCHI_KEY>
WZPBZJONDBGPKJ-VEHQQRBSSA-N

> <FORMULA>
C13H17N5O8S2

> <MOLECULAR_WEIGHT>
435.433

> <EXACT_MASS>
435.051853925

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.69503592790461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-1.9186315933370164

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1950533166065878

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.877953590687043

> <JCHEM_PKA_STRONGEST_BASIC>
4.136797628065163

> <JCHEM_POLAR_SURFACE_AREA>
201.58

> <JCHEM_REFRACTIVITY>
92.98530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aztreonam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014499
     RDKit          3D
Aztreonam
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.7077    0.4326    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -0.6916    0.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9328   -0.1351   -0.6389 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5668   -0.0862   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382    1.1281   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1654   -0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    1.3778    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    0.4812    0.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -0.7874    0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -1.8635    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -3.1814    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.7778   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.8905    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.7586    0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655   -0.9297    1.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    2.7560    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    3.0666    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    4.7183    0.0932 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    4.9195   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    6.0900   -1.1461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    3.7138   -0.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -1.3556   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -2.1475   -2.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -1.3041   -0.7468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -1.7794   -1.1983 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2934   -1.9471   -2.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -0.7043   -0.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -3.2499   -0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    1.2853    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    0.7865    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    0.1095    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -1.3813    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.8082   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -0.9636    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -3.9559    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -3.5261    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -3.1236    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -2.6758   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -1.6959   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.9153   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929   -1.0964    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    2.3976    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    5.9976   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    6.9608   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -3.2710   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 24  2  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  6
  4 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 28 45  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 5742832                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  S   UNK     0       5.133   4.944   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      15.130   2.812   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       8.846   5.139   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.988   5.975   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.102   3.800   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.163   6.089   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.825   3.408   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.865  -1.111   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.369  -5.155   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.760  -4.600   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       6.277   3.914   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       9.040   1.426   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      11.329  -0.635   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      14.360   0.442   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      17.071   0.871   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.358   2.376   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.896   2.456   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.815   3.994   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.327   1.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.505   1.902   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.650   0.871   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.544  -2.618   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.114   1.347   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.038  -2.297   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.051  -2.938   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.590   2.812   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.224  -4.124   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.606   1.347   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       5.458   2.694   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.758   2.867   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.618   1.870   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.688   0.521   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.037   0.592   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.842   0.492   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.080   5.679   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      10.852  -3.872   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      11.985  -3.136   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      11.249  -2.004   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.236  -1.363   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.104  -2.099   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.839  -3.231   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      13.029   3.584   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.170  -6.089   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      17.780   1.510   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      17.269  -0.063   0.000  0.00  0.00           H+0
CONECT    1    4    5    6   11                                             
CONECT    2   26   28                                                       
CONECT    3   18                                                            
CONECT    4    1   35                                                       
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7   20                                                            
CONECT    8   13   22                                                       
CONECT    9   27   43                                                       
CONECT   10   27                                                            
CONECT   11    1   16   18                                                  
CONECT   12   17   20   34                                                  
CONECT   13    8   21                                                       
CONECT   14   23   28                                                       
CONECT   15   28   44   45                                                  
CONECT   16   11   17   19   29                                             
CONECT   17   12   16   18   30                                             
CONECT   18    3   11   17                                                  
CONECT   19   16   31   32   33                                             
CONECT   20    7   12   21                                                  
CONECT   21   13   20   23                                                  
CONECT   22    8   24   25   27                                             
CONECT   23   14   21   26                                                  
CONECT   24   22   39   40   41                                             
CONECT   25   22   36   37   38                                             
CONECT   26    2   23   42                                                  
CONECT   27    9   10   22                                                  
CONECT   28    2   14   15                                                  
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   19                                                            
CONECT   32   19                                                            
CONECT   33   19                                                            
CONECT   34   12                                                            
CONECT   35    4                                                            
CONECT   36   25                                                            
CONECT   37   25                                                            
CONECT   38   25                                                            
CONECT   39   24                                                            
CONECT   40   24                                                            
CONECT   41   24                                                            
CONECT   42   26                                                            
CONECT   43    9                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

COMPND    HMDB0014499
HETATM    1  C1  UNL     1       3.708   0.433   1.033  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.924  -0.692   0.395  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.933  -0.135  -0.639  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.567  -0.086  -0.125  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.138   1.128  -0.189  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.453   2.165  -0.706  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.478   1.378   0.259  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.196   0.481   0.783  1.00  0.00           N  
HETATM    9  O2  UNL     1      -1.808  -0.787   0.982  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.551  -1.864   0.438  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.896  -3.181   0.807  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.591  -1.778  -1.068  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.924  -1.891   1.012  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.766  -2.759   0.676  1.00  0.00           O  
HETATM   15  O4  UNL     1      -4.266  -0.930   1.938  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.042   2.756   0.097  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.319   3.067   0.511  1.00  0.00           C  
HETATM   18  S1  UNL     1      -3.430   4.718   0.093  1.00  0.00           S  
HETATM   19  C12 UNL     1      -1.874   4.920  -0.573  1.00  0.00           C  
HETATM   20  N3  UNL     1      -1.250   6.090  -1.146  1.00  0.00           N  
HETATM   21  N4  UNL     1      -1.353   3.714  -0.441  1.00  0.00           N  
HETATM   22  C13 UNL     1       2.296  -1.356  -1.369  1.00  0.00           C  
HETATM   23  O5  UNL     1       1.778  -2.148  -2.188  1.00  0.00           O  
HETATM   24  N5  UNL     1       3.572  -1.304  -0.747  1.00  0.00           N  
HETATM   25  S2  UNL     1       5.174  -1.779  -1.198  1.00  0.00           S  
HETATM   26  O6  UNL     1       5.293  -1.947  -2.674  1.00  0.00           O  
HETATM   27  O7  UNL     1       6.120  -0.704  -0.727  1.00  0.00           O  
HETATM   28  O8  UNL     1       5.481  -3.250  -0.442  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.037   1.285   1.226  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.518   0.786   0.354  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.152   0.109   2.006  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.433  -1.381   1.085  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.286   0.808  -1.053  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.209  -0.964   0.257  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.221  -3.956   0.074  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.173  -3.526   1.822  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.791  -3.124   0.703  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.164  -2.676  -1.546  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.646  -1.696  -1.454  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.979  -0.915  -1.446  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.293  -1.096   2.934  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.059   2.398   0.988  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.300   5.998  -1.508  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.817   6.961  -1.152  1.00  0.00           H  
HETATM   45  H17 UNL     1       6.391  -3.271  -0.101  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   24   32
CONECT    3    4   22   33
CONECT    4    5   34
CONECT    5    6    6    7
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   10
CONECT   10   11   12   13
CONECT   11   35   36   37
CONECT   12   38   39   40
CONECT   13   14   14   15
CONECT   15   41
CONECT   16   17   17   21
CONECT   17   18   42
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   43   44
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   45
END

HMDB0014499
     RDKit          3D
Aztreonam
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.7077    0.4326    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -0.6916    0.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9328   -0.1351   -0.6389 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5668   -0.0862   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382    1.1281   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.1654   -0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    1.3778    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    0.4812    0.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -0.7874    0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -1.8635    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -3.1814    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.7778   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.8905    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.7586    0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655   -0.9297    1.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    2.7560    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    3.0666    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    4.7183    0.0932 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    4.9195   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    6.0900   -1.1461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    3.7138   -0.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -1.3556   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -2.1475   -2.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -1.3041   -0.7468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -1.7794   -1.1983 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2934   -1.9471   -2.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -0.7043   -0.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -3.2499   -0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    1.2853    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    0.7865    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    0.1095    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -1.3813    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.8082   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -0.9636    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -3.9559    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -3.5261    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -3.1236    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -2.6758   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -1.6959   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.9153   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929   -1.0964    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    2.3976    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    5.9976   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    6.9608   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -3.2710   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 24  2  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  6
  4 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 28 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfO-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid	ChEBI
Azactam	ChEBI
AZT	ChEBI
Aztreonamum	ChEBI
Primbactam	ChEBI
Monobactam	Kegg
(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfO-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionate	Generator
(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulphO-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionate	Generator
(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulphO-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid	Generator
Az threonam	HMDB
Aztreonam esteve brand	HMDB
Bristol myers squibb brand OF aztreonam	HMDB
Az-threonam	HMDB
Esteve brand OF aztreonam	HMDB
Sanofi winthrop brand OF aztreonam	HMDB
Squibb brand OF aztreonam	HMDB
Azthreonam	HMDB
Aztreonam squibb brand	HMDB
Bristol-myers squibb brand OF aztreonam	HMDB
Urobactam	HMDB

Chemical Formula

C₁₃H₁₇N₅O₈S₂

Average Molecular Weight

435.433

Monoisotopic Molecular Weight

435.051853925

IUPAC Name

2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid

Traditional Name

aztreonam

CAS Registry Number

78110-38-0

SMILES

[H]OC(=O)C(O\N=C(/C(=O)N([H])[C@]1([H])C(=O)N([C@@]1([H])C([H])([H])[H])S(=O)(=O)O[H])C1=C([H])SC(=N1)N([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1

InChI Key

WZPBZJONDBGPKJ-VEHQQRBSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Monobactams

Alternative Parents

Substituents

Monobactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
2,4-disubstituted 1,3-thiazole
1,3-thiazol-2-amine
Organic sulfuric acid or derivatives
Azole
Heteroaromatic compound
Thiazole
Amino acid or derivatives
Azetidine
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Organic zwitterion
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monobactam (CHEBI:161680 )
Monobactams (C06840 )

Ontology

Not Available

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Oilseed crop

Other seed

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pine nut (FooDB: FOOD00138)
Pecan nut (FooDB: FOOD00044)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Pili nut (FooDB: FOOD00432)
European chestnut (FooDB: FOOD00363)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Colorado pinyon (FooDB: FOOD00433)
Common walnut (FooDB: FOOD00094)
Black walnut (FooDB: FOOD00093)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Red bell pepper (FooDB: FOOD00880)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Tuber

Onion-family vegetable

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Heart of palm (FooDB: FOOD00718)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Juniperus communis (FooDB: FOOD00895)
Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Berry

Bilberry (FooDB: FOOD00193)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Redcurrant (FooDB: FOOD00156)
Blackcurrant (FooDB: FOOD00155)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Loganberry (FooDB: FOOD00400)
Lingonberry (FooDB: FOOD00194)
Strawberry (FooDB: FOOD00083)
Black mulberry (FooDB: FOOD00117)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black huckleberry (FooDB: FOOD00084)
Black crowberry (FooDB: FOOD00075)
Black elderberry (FooDB: FOOD00166)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Sparkleberry (FooDB: FOOD00190)
Lowbush blueberry (FooDB: FOOD00189)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Elliott's blueberry (FooDB: FOOD00210)
Bayberry (FooDB: FOOD00209)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Oval-leaf huckleberry (FooDB: FOOD00221)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Saskatoon berry (FooDB: FOOD00884)
Chinese bayberry (FooDB: FOOD00852)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Red grape (FooDB: FOOD00965)
Green grape (FooDB: FOOD00964)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Tropical fruit

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Cereal and cereal product

Leavened bread

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Semolina (FooDB: FOOD00745)
Bulgur (FooDB: FOOD00741)
Flour (FooDB: FOOD00799)

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Dough

Sourdough (FooDB: FOOD00275)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Green lentil (FooDB: FOOD00970)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Miso (FooDB: FOOD00695)
Soy milk (FooDB: FOOD00736)
Soy sauce (FooDB: FOOD00694)
Tofu (FooDB: FOOD00696)
Soy cream (FooDB: FOOD00784)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Wax gourd (FooDB: FOOD00499)
Butternut squash (FooDB: FOOD00317)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Triacylglycerol Degradation TG(18:1(9Z)/18:0/16:0) (PathBank: SMP0012768)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.043 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	197.395	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000965

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.043 g/L	ALOGPS
logP	0.01	ALOGPS
logP	-1.9	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	4.14	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	201.58 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.99 m³·mol⁻¹	ChemAxon
Polarizability	39.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.028	31661259
DarkChem	[M-H]-	194.759	31661259
DeepCCS	[M+H]+	191.585	30932474
DeepCCS	[M-H]-	189.861	30932474
DeepCCS	[M-2H]-	223.896	30932474
DeepCCS	[M+Na]+	197.914	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aztreonam	[H]OC(=O)C(O\N=C(/C(=O)N([H])[C@]1([H])C(=O)N([C@@]1([H])C([H])([H])[H])S(=O)(=O)O[H])C1=C([H])SC(=N1)N([H])[H])(C([H])([H])[H])C([H])([H])[H]	4146.6	Standard polar	33892256
Aztreonam	[H]OC(=O)C(O\N=C(/C(=O)N([H])[C@]1([H])C(=O)N([C@@]1([H])C([H])([H])[H])S(=O)(=O)O[H])C1=C([H])SC(=N1)N([H])[H])(C([H])([H])[H])C([H])([H])[H]	2619.1	Standard non polar	33892256
Aztreonam	[H]OC(=O)C(O\N=C(/C(=O)N([H])[C@]1([H])C(=O)N([C@@]1([H])C([H])([H])[H])S(=O)(=O)O[H])C1=C([H])SC(=N1)N([H])[H])(C([H])([H])[H])C([H])([H])[H]	2885.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aztreonam,1TMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N)=N2)C(=O)N1S(=O)(=O)O	3230.9	Semi standard non polar	33892256
Aztreonam,1TMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3279.9	Semi standard non polar	33892256
Aztreonam,1TMS,isomer #3	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O	3222.6	Semi standard non polar	33892256
Aztreonam,1TMS,isomer #4	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	3157.7	Semi standard non polar	33892256
Aztreonam,2TMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3241.1	Semi standard non polar	33892256
Aztreonam,2TMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3622.9	Standard non polar	33892256
Aztreonam,2TMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	5888.9	Standard polar	33892256
Aztreonam,2TMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O	3189.8	Semi standard non polar	33892256
Aztreonam,2TMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O	3588.8	Standard non polar	33892256
Aztreonam,2TMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O	5860.6	Standard polar	33892256
Aztreonam,2TMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	3132.9	Semi standard non polar	33892256
Aztreonam,2TMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	3604.5	Standard non polar	33892256
Aztreonam,2TMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	5757.7	Standard polar	33892256
Aztreonam,2TMS,isomer #4	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3270.5	Semi standard non polar	33892256
Aztreonam,2TMS,isomer #4	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3629.1	Standard non polar	33892256
Aztreonam,2TMS,isomer #4	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	5854.0	Standard polar	33892256
Aztreonam,2TMS,isomer #5	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3145.8	Semi standard non polar	33892256
Aztreonam,2TMS,isomer #5	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3630.9	Standard non polar	33892256
Aztreonam,2TMS,isomer #5	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	5795.8	Standard polar	33892256
Aztreonam,2TMS,isomer #6	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	3171.0	Semi standard non polar	33892256
Aztreonam,2TMS,isomer #6	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	3605.9	Standard non polar	33892256
Aztreonam,2TMS,isomer #6	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	5793.6	Standard polar	33892256
Aztreonam,2TMS,isomer #7	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O	3171.7	Semi standard non polar	33892256
Aztreonam,2TMS,isomer #7	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O	3690.4	Standard non polar	33892256
Aztreonam,2TMS,isomer #7	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O	5926.1	Standard polar	33892256
Aztreonam,3TMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3271.4	Semi standard non polar	33892256
Aztreonam,3TMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3719.3	Standard non polar	33892256
Aztreonam,3TMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	5339.3	Standard polar	33892256
Aztreonam,3TMS,isomer #2	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3166.3	Semi standard non polar	33892256
Aztreonam,3TMS,isomer #2	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3735.4	Standard non polar	33892256
Aztreonam,3TMS,isomer #2	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	5400.2	Standard polar	33892256
Aztreonam,3TMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	3175.4	Semi standard non polar	33892256
Aztreonam,3TMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	3688.5	Standard non polar	33892256
Aztreonam,3TMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	5232.5	Standard polar	33892256
Aztreonam,3TMS,isomer #4	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O	3202.4	Semi standard non polar	33892256
Aztreonam,3TMS,isomer #4	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O	3778.6	Standard non polar	33892256
Aztreonam,3TMS,isomer #4	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O	5366.7	Standard polar	33892256
Aztreonam,3TMS,isomer #5	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3239.4	Semi standard non polar	33892256
Aztreonam,3TMS,isomer #5	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3731.9	Standard non polar	33892256
Aztreonam,3TMS,isomer #5	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	5265.1	Standard polar	33892256
Aztreonam,3TMS,isomer #6	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3242.3	Semi standard non polar	33892256
Aztreonam,3TMS,isomer #6	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3813.0	Standard non polar	33892256
Aztreonam,3TMS,isomer #6	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	5417.5	Standard polar	33892256
Aztreonam,3TMS,isomer #7	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	3160.3	Semi standard non polar	33892256
Aztreonam,3TMS,isomer #7	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	3796.9	Standard non polar	33892256
Aztreonam,3TMS,isomer #7	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	5313.8	Standard polar	33892256
Aztreonam,4TMS,isomer #1	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3256.4	Semi standard non polar	33892256
Aztreonam,4TMS,isomer #1	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3828.4	Standard non polar	33892256
Aztreonam,4TMS,isomer #1	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	4798.9	Standard polar	33892256
Aztreonam,4TMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3273.7	Semi standard non polar	33892256
Aztreonam,4TMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3911.0	Standard non polar	33892256
Aztreonam,4TMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C	4952.5	Standard polar	33892256
Aztreonam,4TMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	3182.8	Semi standard non polar	33892256
Aztreonam,4TMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	3872.1	Standard non polar	33892256
Aztreonam,4TMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O	4787.6	Standard polar	33892256
Aztreonam,4TMS,isomer #4	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3242.6	Semi standard non polar	33892256
Aztreonam,4TMS,isomer #4	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3921.2	Standard non polar	33892256
Aztreonam,4TMS,isomer #4	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	4888.6	Standard polar	33892256
Aztreonam,5TMS,isomer #1	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	3283.5	Semi standard non polar	33892256
Aztreonam,5TMS,isomer #1	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	4009.8	Standard non polar	33892256
Aztreonam,5TMS,isomer #1	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C)C2=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C	4479.1	Standard polar	33892256
Aztreonam,1TBDMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)C(=O)N1S(=O)(=O)O	3446.1	Semi standard non polar	33892256
Aztreonam,1TBDMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3462.8	Semi standard non polar	33892256
Aztreonam,1TBDMS,isomer #3	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O	3411.0	Semi standard non polar	33892256
Aztreonam,1TBDMS,isomer #4	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	3389.9	Semi standard non polar	33892256
Aztreonam,2TBDMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3663.5	Semi standard non polar	33892256
Aztreonam,2TBDMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4170.0	Standard non polar	33892256
Aztreonam,2TBDMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5746.3	Standard polar	33892256
Aztreonam,2TBDMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O	3608.3	Semi standard non polar	33892256
Aztreonam,2TBDMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O	4154.6	Standard non polar	33892256
Aztreonam,2TBDMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O	5655.3	Standard polar	33892256
Aztreonam,2TBDMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	3584.3	Semi standard non polar	33892256
Aztreonam,2TBDMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	4150.2	Standard non polar	33892256
Aztreonam,2TBDMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	5623.3	Standard polar	33892256
Aztreonam,2TBDMS,isomer #4	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3662.6	Semi standard non polar	33892256
Aztreonam,2TBDMS,isomer #4	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4178.1	Standard non polar	33892256
Aztreonam,2TBDMS,isomer #4	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5694.1	Standard polar	33892256
Aztreonam,2TBDMS,isomer #5	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3572.4	Semi standard non polar	33892256
Aztreonam,2TBDMS,isomer #5	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4157.5	Standard non polar	33892256
Aztreonam,2TBDMS,isomer #5	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5659.5	Standard polar	33892256
Aztreonam,2TBDMS,isomer #6	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	3558.9	Semi standard non polar	33892256
Aztreonam,2TBDMS,isomer #6	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	4155.4	Standard non polar	33892256
Aztreonam,2TBDMS,isomer #6	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	5591.0	Standard polar	33892256
Aztreonam,2TBDMS,isomer #7	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O	3614.4	Semi standard non polar	33892256
Aztreonam,2TBDMS,isomer #7	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O	4192.7	Standard non polar	33892256
Aztreonam,2TBDMS,isomer #7	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O	5725.3	Standard polar	33892256
Aztreonam,3TBDMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3879.0	Semi standard non polar	33892256
Aztreonam,3TBDMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4542.5	Standard non polar	33892256
Aztreonam,3TBDMS,isomer #1	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5257.2	Standard polar	33892256
Aztreonam,3TBDMS,isomer #2	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3773.8	Semi standard non polar	33892256
Aztreonam,3TBDMS,isomer #2	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4516.0	Standard non polar	33892256
Aztreonam,3TBDMS,isomer #2	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5315.1	Standard polar	33892256
Aztreonam,3TBDMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	3761.4	Semi standard non polar	33892256
Aztreonam,3TBDMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	4507.0	Standard non polar	33892256
Aztreonam,3TBDMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	5126.8	Standard polar	33892256
Aztreonam,3TBDMS,isomer #4	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O	3804.0	Semi standard non polar	33892256
Aztreonam,3TBDMS,isomer #4	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O	4550.6	Standard non polar	33892256
Aztreonam,3TBDMS,isomer #4	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O	5227.7	Standard polar	33892256
Aztreonam,3TBDMS,isomer #5	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3816.2	Semi standard non polar	33892256
Aztreonam,3TBDMS,isomer #5	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4534.7	Standard non polar	33892256
Aztreonam,3TBDMS,isomer #5	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5203.1	Standard polar	33892256
Aztreonam,3TBDMS,isomer #6	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3846.2	Semi standard non polar	33892256
Aztreonam,3TBDMS,isomer #6	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4577.9	Standard non polar	33892256
Aztreonam,3TBDMS,isomer #6	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	5317.1	Standard polar	33892256
Aztreonam,3TBDMS,isomer #7	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	3769.9	Semi standard non polar	33892256
Aztreonam,3TBDMS,isomer #7	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	4546.8	Standard non polar	33892256
Aztreonam,3TBDMS,isomer #7	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	5191.6	Standard polar	33892256
Aztreonam,4TBDMS,isomer #1	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3998.8	Semi standard non polar	33892256
Aztreonam,4TBDMS,isomer #1	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4882.9	Standard non polar	33892256
Aztreonam,4TBDMS,isomer #1	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4857.1	Standard polar	33892256
Aztreonam,4TBDMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4038.3	Semi standard non polar	33892256
Aztreonam,4TBDMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4932.6	Standard non polar	33892256
Aztreonam,4TBDMS,isomer #2	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4945.1	Standard polar	33892256
Aztreonam,4TBDMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	3950.9	Semi standard non polar	33892256
Aztreonam,4TBDMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	4861.3	Standard non polar	33892256
Aztreonam,4TBDMS,isomer #3	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O	4793.7	Standard polar	33892256
Aztreonam,4TBDMS,isomer #4	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	3992.3	Semi standard non polar	33892256
Aztreonam,4TBDMS,isomer #4	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4926.3	Standard non polar	33892256
Aztreonam,4TBDMS,isomer #4	C[C@H]1[C@H](N(C(=O)/C(=N\OC(C)(C)C(=O)O)C2=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C(=O)N1S(=O)(=O)O[Si](C)(C)C(C)(C)C	4909.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aztreonam GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-9425200000-e19e767dba01d637f0c9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aztreonam GC-MS (1 TMS) - 70eV, Positive	splash10-00du-9502400000-63d4b17051748b65ae9a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aztreonam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aztreonam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Aztreonam 10V, Positive-QTOF	splash10-002u-7519400000-58625f5f40c4248abff6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aztreonam 20V, Positive-QTOF	splash10-02dj-6719200000-9dc50bd4db5ecbf70545	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aztreonam 40V, Positive-QTOF	splash10-006w-9510000000-60df6cd78d995652b92f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aztreonam 10V, Negative-QTOF	splash10-001i-9335700000-1188040f3c9d08230a28	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aztreonam 20V, Negative-QTOF	splash10-0729-1494000000-a113d31838979a9528a8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aztreonam 40V, Negative-QTOF	splash10-0596-9500000000-25bbcb89ddb9d4f2c253	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aztreonam 10V, Negative-QTOF	splash10-014j-0089300000-c423c98e621c10d081c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aztreonam 20V, Negative-QTOF	splash10-014i-1291000000-e8f1ffa9b35fbcb83d2f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aztreonam 40V, Negative-QTOF	splash10-0a5a-9021000000-662dffd2c0d1f562e90f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aztreonam 10V, Positive-QTOF	splash10-000i-0011900000-67e270a3df18f93366c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aztreonam 20V, Positive-QTOF	splash10-0079-2495700000-d9de682a2264183a8deb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aztreonam 40V, Positive-QTOF	splash10-052o-9351000000-843a4197fce8d1c5613d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00355	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00355	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00355

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4674940

KEGG Compound ID

C06840

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aztreonam

METLIN ID

Not Available

PubChem Compound

5742832

PDB ID

Not Available

ChEBI ID

161680

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

Not Available

Showing metabocard for Aztreonam (HMDB0014499)

MOL for HMDB0014499 (Aztreonam)

3D MOL for HMDB0014499 (Aztreonam)

3D SDF for HMDB0014499 (Aztreonam)

3D-SDF for HMDB0014499 (Aztreonam)

PDB for HMDB0014499 (Aztreonam)

3D PDB for HMDB0014499 (Aztreonam)

SMILES for HMDB0014499 (Aztreonam)

INCHI for HMDB0014499 (Aztreonam)

Structure for HMDB0014499 (Aztreonam)

3D Structure for HMDB0014499 (Aztreonam)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra