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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:19:06 UTC

Update Date

2021-09-26 23:05:00 UTC

HMDB ID

HMDB0252430

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fomidacillin

Description

6-{[2-(3,4-dihydroxyphenyl)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxyethylidene]amino}-6-[(hydroxymethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Based on a literature review very few articles have been published on 6-{[2-(3,4-dihydroxyphenyl)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxyethylidene]amino}-6-[(hydroxymethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fomidacillin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fomidacillin 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


  Mrv1652309112112192D          

 41 44  0  0  0  0            999 V2000
   -1.9890   -7.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890   -6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -5.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -4.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -5.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -5.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -6.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -7.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -4.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -3.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -5.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -4.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -3.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -3.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -3.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -1.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -2.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -5.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -4.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -5.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   -4.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -3.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752   -4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078   -6.0577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -5.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9883   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168   -3.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729   -4.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -5.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413   -6.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -7.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END

HMDB0252435
     RDKit          3D
Foramidocillin
 69 72  0  0  0  0  0  0  0  0999 V2000
    6.8566   -4.2584   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819   -2.8266   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -2.0302    0.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276   -1.3354   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -0.0306   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -0.2919    1.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    0.1164    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.1584    2.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.8313    0.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    1.2469    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.5846    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -0.1693   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    0.6589    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -0.0628   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.4006   -1.6048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    1.7404   -1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    2.6259   -0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -1.5659   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -2.2947   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -1.7154   -0.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560   -2.2225   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777   -3.1623    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623   -3.7823    0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -3.3893    1.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -1.1797   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026   -0.7139   -2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3824   -1.5731   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120    0.2095   -0.0491 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.5133    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    2.7100    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    3.3632    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    4.7329    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    5.4593    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    6.8463    1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    4.8203    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    5.5949   -0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    3.4437    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384   -1.0200    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -0.8472    3.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -1.9024    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -2.5538    2.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072   -4.9330   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -4.2587   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -4.5641   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2284   -2.8599    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   -2.3953   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -1.9911   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617   -1.0894   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    0.6674   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    0.4263   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    1.1026   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.8801    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    1.2553    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -0.2259   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    2.0459   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -2.8582   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -3.1097    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913   -1.0735   -3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    0.3913   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691   -1.0972   -2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6546   -2.4050   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5989   -1.6996    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0103   -0.7022   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.7276    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.7702    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    5.2208    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    7.3720    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    5.1371   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    2.9358    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 10 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
  6 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 40  3  1  0
 29 14  1  0
 37 30  1  0
 29 20  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  9 51  1  0
 10 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 21 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  0
 34 67  1  0
 36 68  1  0
 37 69  1  0
M  END


  Mrv1652309112112192D          

 41 44  0  0  0  0            999 V2000
   -1.9890   -7.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890   -6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -5.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -4.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -5.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -5.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -6.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -7.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -4.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -3.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -5.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -4.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -3.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -3.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -3.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -1.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -2.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -5.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -4.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -5.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   -4.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -3.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752   -4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078   -6.0577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -5.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814   -6.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168   -3.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729   -4.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -5.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413   -6.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -7.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252430

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C3SC(C)(C)C(N3C2=O)C(O)=O)C2=CC(O)=C(O)C=C2)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N6O10S/c1-4-28-7-8-29(18(36)17(28)35)22(40)26-14(11-5-6-12(32)13(33)9-11)16(34)27-24(25-10-31)20(39)30-15(19(37)38)23(2,3)41-21(24)30/h5-6,9-10,14-15,21,32-33H,4,7-8H2,1-3H3,(H,25,31)(H,26,40)(H,27,34)(H,37,38)

> <INCHI_KEY>
BLHZPPIRNRDRSC-UHFFFAOYSA-N

> <FORMULA>
C24H28N6O10S

> <MOLECULAR_WEIGHT>
592.58

> <EXACT_MASS>
592.1587623

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.91271165172945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetamido]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-1.2398495586666665

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.208678084836757

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.394023812838664

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1752841767668456

> <JCHEM_POLAR_SURFACE_AREA>
225.98999999999998

> <JCHEM_REFRACTIVITY>
138.41170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(3,4-dihydroxyphenyl)-2-(4-ethyl-2,3-dioxopiperazine-1-carbonylamino)acetamido]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252435
     RDKit          3D
Foramidocillin
 69 72  0  0  0  0  0  0  0  0999 V2000
    6.8566   -4.2584   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819   -2.8266   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -2.0302    0.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276   -1.3354   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -0.0306   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -0.2919    1.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    0.1164    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.1584    2.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.8313    0.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    1.2469    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.5846    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -0.1693   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    0.6589    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -0.0628   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.4006   -1.6048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    1.7404   -1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    2.6259   -0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -1.5659   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -2.2947   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -1.7154   -0.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560   -2.2225   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777   -3.1623    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623   -3.7823    0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -3.3893    1.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -1.1797   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026   -0.7139   -2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3824   -1.5731   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120    0.2095   -0.0491 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.5133    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    2.7100    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    3.3632    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    4.7329    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    5.4593    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    6.8463    1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    4.8203    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    5.5949   -0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    3.4437    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384   -1.0200    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -0.8472    3.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -1.9024    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -2.5538    2.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072   -4.9330   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -4.2587   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -4.5641   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2284   -2.8599    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   -2.3953   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -1.9911   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617   -1.0894   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    0.6674   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    0.4263   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    1.1026   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.8801    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    1.2553    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -0.2259   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    2.0459   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -2.8582   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -3.1097    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913   -1.0735   -3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    0.3913   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691   -1.0972   -2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6546   -2.4050   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5989   -1.6996    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0103   -0.7022   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.7276    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.7702    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    5.2208    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    7.3720    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    5.1371   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    2.9358    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 10 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
  6 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 40  3  1  0
 29 14  1  0
 37 30  1  0
 29 20  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  9 51  1  0
 10 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 21 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  0
 34 67  1  0
 36 68  1  0
 37 69  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.713 -13.243   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.713 -11.703   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.379 -10.933   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.379  -9.393   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.045  -8.623   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.288  -9.393   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.288 -10.933   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.622 -11.703   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.045 -11.703   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.045 -13.243   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.622  -8.623   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.622  -7.083   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.956  -9.393   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.289  -8.623   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.289  -7.083   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.956  -6.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.956  -4.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.289  -4.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.623  -4.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.623  -6.313   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.289  -2.463   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.622  -4.003   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.623  -9.393   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.623 -10.933   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       6.957  -8.623   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.290  -9.393   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.624 -10.163   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.394  -8.830   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.060  -8.060   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.662  -6.572   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.900  -9.150   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.061 -10.681   0.000  0.00  0.00           C+0
HETATM   33  S   UNK     0      10.655 -11.308   0.000  0.00  0.00           S+0
HETATM   34  C   UNK     0      13.601 -10.697   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.845 -12.007   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.045  -8.119   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.725  -6.613   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.509  -8.595   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       7.520 -10.727   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       8.290 -12.061   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.520 -13.394   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   14   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   29   39                                             
CONECT   27   26   28   33                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   26   30                                                  
CONECT   30   29                                                            
CONECT   31   28   32   36                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32   27                                                       
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   26   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0252430
HETATM    1  C1  UNL     1       8.901   2.337   1.049  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.445   0.937   0.680  1.00  0.00           C  
HETATM    3  N1  UNL     1       7.034   0.951   0.400  1.00  0.00           N  
HETATM    4  C3  UNL     1       6.592   1.201  -0.956  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.366   2.076  -0.919  1.00  0.00           C  
HETATM    6  N2  UNL     1       4.328   1.282  -0.217  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.153   0.996  -0.909  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.020   1.436  -2.072  1.00  0.00           O  
HETATM    9  N3  UNL     1       2.122   0.240  -0.357  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.877  -0.085  -1.033  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.283   0.563  -0.366  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.077   1.275   0.646  1.00  0.00           O  
HETATM   13  N4  UNL     1      -1.606   0.400  -0.836  1.00  0.00           N  
HETATM   14  C8  UNL     1      -2.777   1.027  -0.195  1.00  0.00           C  
HETATM   15  N5  UNL     1      -2.735   2.440  -0.218  1.00  0.00           N  
HETATM   16  C9  UNL     1      -3.626   3.345   0.377  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.618   3.000   1.046  1.00  0.00           O  
HETATM   18  C10 UNL     1      -2.838   0.497   1.195  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.059   0.519   2.161  1.00  0.00           O  
HETATM   20  N6  UNL     1      -4.158  -0.066   1.019  1.00  0.00           N  
HETATM   21  C11 UNL     1      -5.442  -0.677   1.223  1.00  0.00           C  
HETATM   22  C12 UNL     1      -5.647  -0.893   2.656  1.00  0.00           C  
HETATM   23  O5  UNL     1      -4.775  -0.561   3.488  1.00  0.00           O  
HETATM   24  O6  UNL     1      -6.821  -1.473   3.099  1.00  0.00           O  
HETATM   25  C13 UNL     1      -6.520   0.199   0.638  1.00  0.00           C  
HETATM   26  C14 UNL     1      -7.576  -0.681  -0.008  1.00  0.00           C  
HETATM   27  C15 UNL     1      -7.163   1.128   1.608  1.00  0.00           C  
HETATM   28  S1  UNL     1      -5.576   1.092  -0.665  1.00  0.00           S  
HETATM   29  C16 UNL     1      -3.993   0.247  -0.418  1.00  0.00           C  
HETATM   30  C17 UNL     1       0.687  -1.519  -1.242  1.00  0.00           C  
HETATM   31  C18 UNL     1       0.934  -2.468  -0.259  1.00  0.00           C  
HETATM   32  C19 UNL     1       0.732  -3.807  -0.524  1.00  0.00           C  
HETATM   33  C20 UNL     1       0.284  -4.243  -1.757  1.00  0.00           C  
HETATM   34  O7  UNL     1       0.083  -5.590  -2.018  1.00  0.00           O  
HETATM   35  C21 UNL     1       0.037  -3.325  -2.732  1.00  0.00           C  
HETATM   36  O8  UNL     1      -0.410  -3.729  -3.973  1.00  0.00           O  
HETATM   37  C22 UNL     1       0.241  -1.991  -2.459  1.00  0.00           C  
HETATM   38  C23 UNL     1       4.652   0.896   1.110  1.00  0.00           C  
HETATM   39  O9  UNL     1       3.746   0.724   1.930  1.00  0.00           O  
HETATM   40  C24 UNL     1       6.067   0.728   1.418  1.00  0.00           C  
HETATM   41  O10 UNL     1       6.419   0.382   2.593  1.00  0.00           O  
HETATM   42  H1  UNL     1       8.332   3.071   0.438  1.00  0.00           H  
HETATM   43  H2  UNL     1       9.963   2.499   0.835  1.00  0.00           H  
HETATM   44  H3  UNL     1       8.652   2.487   2.119  1.00  0.00           H  
HETATM   45  H4  UNL     1       8.999   0.664  -0.243  1.00  0.00           H  
HETATM   46  H5  UNL     1       8.727   0.194   1.444  1.00  0.00           H  
HETATM   47  H6  UNL     1       7.362   1.726  -1.558  1.00  0.00           H  
HETATM   48  H7  UNL     1       6.282   0.245  -1.455  1.00  0.00           H  
HETATM   49  H8  UNL     1       5.017   2.341  -1.942  1.00  0.00           H  
HETATM   50  H9  UNL     1       5.499   2.986  -0.329  1.00  0.00           H  
HETATM   51  H10 UNL     1       2.212  -0.143   0.598  1.00  0.00           H  
HETATM   52  H11 UNL     1       0.957   0.396  -2.035  1.00  0.00           H  
HETATM   53  H12 UNL     1      -1.804  -0.182  -1.673  1.00  0.00           H  
HETATM   54  H13 UNL     1      -1.923   2.904  -0.755  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.493   4.439   0.282  1.00  0.00           H  
HETATM   56  H15 UNL     1      -5.445  -1.646   0.655  1.00  0.00           H  
HETATM   57  H16 UNL     1      -6.889  -2.475   3.194  1.00  0.00           H  
HETATM   58  H17 UNL     1      -8.224  -1.060   0.809  1.00  0.00           H  
HETATM   59  H18 UNL     1      -8.197  -0.115  -0.713  1.00  0.00           H  
HETATM   60  H19 UNL     1      -7.021  -1.516  -0.510  1.00  0.00           H  
HETATM   61  H20 UNL     1      -7.390   2.075   1.085  1.00  0.00           H  
HETATM   62  H21 UNL     1      -8.128   0.691   1.921  1.00  0.00           H  
HETATM   63  H22 UNL     1      -6.545   1.317   2.495  1.00  0.00           H  
HETATM   64  H23 UNL     1      -3.890  -0.689  -1.028  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.284  -2.163   0.715  1.00  0.00           H  
HETATM   66  H25 UNL     1       0.913  -4.579   0.215  1.00  0.00           H  
HETATM   67  H26 UNL     1       0.255  -6.280  -1.327  1.00  0.00           H  
HETATM   68  H27 UNL     1      -0.555  -4.703  -4.159  1.00  0.00           H  
HETATM   69  H28 UNL     1       0.025  -1.295  -3.284  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   40
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   38
CONECT    7    8    8    9
CONECT    9   10   51
CONECT   10   11   30   52
CONECT   11   12   12   13
CONECT   13   14   53
CONECT   14   15   18   29
CONECT   15   16   54
CONECT   16   17   17   55
CONECT   18   19   19   20
CONECT   20   21   29
CONECT   21   22   25   56
CONECT   22   23   23   24
CONECT   24   57
CONECT   25   26   27   28
CONECT   26   58   59   60
CONECT   27   61   62   63
CONECT   28   29
CONECT   29   64
CONECT   30   31   31   37
CONECT   31   32   65
CONECT   32   33   33   66
CONECT   33   34   35
CONECT   34   67
CONECT   35   36   37   37
CONECT   36   68
CONECT   37   69
CONECT   38   39   39   40
CONECT   40   41   41
END

HMDB0252435
     RDKit          3D
Foramidocillin
 69 72  0  0  0  0  0  0  0  0999 V2000
    6.8566   -4.2584   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819   -2.8266   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -2.0302    0.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276   -1.3354   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -0.0306   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -0.2919    1.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    0.1164    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.1584    2.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.8313    0.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    1.2469    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.5846    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -0.1693   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    0.6589    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -0.0628   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.4006   -1.6048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    1.7404   -1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    2.6259   -0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -1.5659   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -2.2947   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -1.7154   -0.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560   -2.2225   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777   -3.1623    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623   -3.7823    0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -3.3893    1.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -1.1797   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026   -0.7139   -2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3824   -1.5731   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120    0.2095   -0.0491 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.5133    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    2.7100    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    3.3632    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    4.7329    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    5.4593    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    6.8463    1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    4.8203    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    5.5949   -0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    3.4437    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384   -1.0200    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -0.8472    3.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -1.9024    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -2.5538    2.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072   -4.9330   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -4.2587   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -4.5641   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2284   -2.8599    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   -2.3953   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -1.9911   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617   -1.0894   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    0.6674   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    0.4263   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    1.1026   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.8801    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    1.2553    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -0.2259   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    2.0459   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -2.8582   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -3.1097    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913   -1.0735   -3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    0.3913   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691   -1.0972   -2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6546   -2.4050   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5989   -1.6996    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0103   -0.7022   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.7276    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.7702    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    5.2208    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    7.3720    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    5.1371   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    2.9358    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 10 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
  6 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 40  3  1  0
 29 14  1  0
 37 30  1  0
 29 20  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  9 51  1  0
 10 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 21 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  0
 34 67  1  0
 36 68  1  0
 37 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-{[2-(3,4-dihydroxyphenyl)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxyethylidene]amino}-6-[(hydroxymethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Generator

Chemical Formula

C₂₄H₂₈N₆O₁₀S

Average Molecular Weight

592.58

Monoisotopic Molecular Weight

592.1587623

IUPAC Name

6-[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetamido]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Traditional Name

6-[2-(3,4-dihydroxyphenyl)-2-(4-ethyl-2,3-dioxopiperazine-1-carbonylamino)acetamido]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C3SC(C)(C)C(N3C2=O)C(O)=O)C2=CC(O)=C(O)C=C2)C(=O)C1=O

InChI Identifier

InChI=1S/C24H28N6O10S/c1-4-28-7-8-29(18(36)17(28)35)22(40)26-14(11-5-6-12(32)13(33)9-11)16(34)27-24(25-10-31)20(39)30-15(19(37)38)23(2,3)41-21(24)30/h5-6,9-10,14-15,21,32-33H,4,7-8H2,1-3H3,(H,25,31)(H,26,40)(H,27,34)(H,37,38)

InChI Key

BLHZPPIRNRDRSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
Steroid ester
14-hydroxysteroid
Hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Organoheterocyclic compound
Acetal
Ether
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.35	ALOGPS
logP	-1.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	225.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.41 m³·mol⁻¹	ChemAxon
Polarizability	55.91 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]+	217.065	30932474
DeepCCS	[M-H]-	214.751	30932474
DeepCCS	[M-2H]-	247.991	30932474
DeepCCS	[M+Na]+	222.977	30932474
AllCCS	[M+H]+	223.2	32859911
AllCCS	[M+H-H2O]+	222.2	32859911
AllCCS	[M+NH4]+	224.2	32859911
AllCCS	[M+Na]+	224.5	32859911
AllCCS	[M-H]-	218.3	32859911
AllCCS	[M+Na-2H]-	220.0	32859911
AllCCS	[M+HCOO]-	222.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fomidacillin,1TMS,isomer #1	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4589.6	Semi standard non polar	33892256
Fomidacillin,1TMS,isomer #1	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4351.1	Standard non polar	33892256
Fomidacillin,1TMS,isomer #1	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)C(=O)C1=O	7635.6	Standard polar	33892256
Fomidacillin,1TMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4766.1	Semi standard non polar	33892256
Fomidacillin,1TMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4363.5	Standard non polar	33892256
Fomidacillin,1TMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)C1=O	7693.1	Standard polar	33892256
Fomidacillin,1TMS,isomer #4	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4573.2	Semi standard non polar	33892256
Fomidacillin,1TMS,isomer #4	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4356.6	Standard non polar	33892256
Fomidacillin,1TMS,isomer #4	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	7600.8	Standard polar	33892256
Fomidacillin,2TMS,isomer #10	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4505.9	Semi standard non polar	33892256
Fomidacillin,2TMS,isomer #10	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4364.1	Standard non polar	33892256
Fomidacillin,2TMS,isomer #10	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	7109.9	Standard polar	33892256
Fomidacillin,2TMS,isomer #11	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)C1=O	4607.7	Semi standard non polar	33892256
Fomidacillin,2TMS,isomer #11	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)C1=O	4406.5	Standard non polar	33892256
Fomidacillin,2TMS,isomer #11	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)C1=O	7198.5	Standard polar	33892256
Fomidacillin,2TMS,isomer #12	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)C1=O	4645.6	Semi standard non polar	33892256
Fomidacillin,2TMS,isomer #12	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)C1=O	4439.0	Standard non polar	33892256
Fomidacillin,2TMS,isomer #12	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)C1=O	7223.5	Standard polar	33892256
Fomidacillin,2TMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4540.0	Semi standard non polar	33892256
Fomidacillin,2TMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4328.2	Standard non polar	33892256
Fomidacillin,2TMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)C1=O	7228.5	Standard polar	33892256
Fomidacillin,2TMS,isomer #3	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4348.1	Semi standard non polar	33892256
Fomidacillin,2TMS,isomer #3	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4338.3	Standard non polar	33892256
Fomidacillin,2TMS,isomer #3	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	7117.9	Standard polar	33892256
Fomidacillin,2TMS,isomer #4	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4469.9	Semi standard non polar	33892256
Fomidacillin,2TMS,isomer #4	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4377.9	Standard non polar	33892256
Fomidacillin,2TMS,isomer #4	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	7134.4	Standard polar	33892256
Fomidacillin,3TMS,isomer #1	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4491.5	Semi standard non polar	33892256
Fomidacillin,3TMS,isomer #1	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4266.2	Standard non polar	33892256
Fomidacillin,3TMS,isomer #1	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	6739.1	Standard polar	33892256
Fomidacillin,3TMS,isomer #10	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4453.5	Semi standard non polar	33892256
Fomidacillin,3TMS,isomer #10	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4454.9	Standard non polar	33892256
Fomidacillin,3TMS,isomer #10	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	6635.1	Standard polar	33892256
Fomidacillin,3TMS,isomer #11	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4447.1	Semi standard non polar	33892256
Fomidacillin,3TMS,isomer #11	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4324.9	Standard non polar	33892256
Fomidacillin,3TMS,isomer #11	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	6636.7	Standard polar	33892256
Fomidacillin,3TMS,isomer #12	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4562.2	Semi standard non polar	33892256
Fomidacillin,3TMS,isomer #12	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4370.0	Standard non polar	33892256
Fomidacillin,3TMS,isomer #12	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	6717.4	Standard polar	33892256
Fomidacillin,3TMS,isomer #3	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)C1=O	4420.0	Semi standard non polar	33892256
Fomidacillin,3TMS,isomer #3	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)C1=O	4363.8	Standard non polar	33892256
Fomidacillin,3TMS,isomer #3	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)C1=O	6737.6	Standard polar	33892256
Fomidacillin,3TMS,isomer #6	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4415.3	Semi standard non polar	33892256
Fomidacillin,3TMS,isomer #6	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4365.9	Standard non polar	33892256
Fomidacillin,3TMS,isomer #6	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)C1=O	6746.1	Standard polar	33892256
Fomidacillin,4TMS,isomer #1	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4324.3	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #1	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4273.7	Standard non polar	33892256
Fomidacillin,4TMS,isomer #1	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	6279.1	Standard polar	33892256
Fomidacillin,4TMS,isomer #10	CCN1CCN(C(=O)N(C(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4316.1	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #10	CCN1CCN(C(=O)N(C(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4490.8	Standard non polar	33892256
Fomidacillin,4TMS,isomer #10	CCN1CCN(C(=O)N(C(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	6192.0	Standard polar	33892256
Fomidacillin,4TMS,isomer #11	CCN1CCN(C(=O)N(C(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4397.1	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #11	CCN1CCN(C(=O)N(C(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4394.5	Standard non polar	33892256
Fomidacillin,4TMS,isomer #11	CCN1CCN(C(=O)N(C(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	6257.5	Standard polar	33892256
Fomidacillin,4TMS,isomer #12	CCN1CCN(C(=O)N(C(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4432.0	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #12	CCN1CCN(C(=O)N(C(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4394.4	Standard non polar	33892256
Fomidacillin,4TMS,isomer #12	CCN1CCN(C(=O)N(C(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	6313.6	Standard polar	33892256
Fomidacillin,4TMS,isomer #13	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4563.0	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #13	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4440.5	Standard non polar	33892256
Fomidacillin,4TMS,isomer #13	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	6358.0	Standard polar	33892256
Fomidacillin,4TMS,isomer #14	CCN1CCN(C(=O)N(C(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4399.4	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #14	CCN1CCN(C(=O)N(C(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4516.2	Standard non polar	33892256
Fomidacillin,4TMS,isomer #14	CCN1CCN(C(=O)N(C(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	6346.3	Standard polar	33892256
Fomidacillin,4TMS,isomer #15	CCN1CCN(C(=O)N(C(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4415.6	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #15	CCN1CCN(C(=O)N(C(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4516.2	Standard non polar	33892256
Fomidacillin,4TMS,isomer #15	CCN1CCN(C(=O)N(C(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	6317.7	Standard polar	33892256
Fomidacillin,4TMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4427.9	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4313.5	Standard non polar	33892256
Fomidacillin,4TMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	6328.6	Standard polar	33892256
Fomidacillin,4TMS,isomer #3	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4462.0	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #3	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4326.9	Standard non polar	33892256
Fomidacillin,4TMS,isomer #3	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)C1=O	6373.7	Standard polar	33892256
Fomidacillin,4TMS,isomer #4	CCN1CCN(C(=O)N(C(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4277.9	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #4	CCN1CCN(C(=O)N(C(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4391.8	Standard non polar	33892256
Fomidacillin,4TMS,isomer #4	CCN1CCN(C(=O)N(C(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	6264.2	Standard polar	33892256
Fomidacillin,4TMS,isomer #5	CCN1CCN(C(=O)N(C(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4324.1	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #5	CCN1CCN(C(=O)N(C(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	4395.0	Standard non polar	33892256
Fomidacillin,4TMS,isomer #5	CCN1CCN(C(=O)N(C(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C(=O)C1=O	6316.2	Standard polar	33892256
Fomidacillin,4TMS,isomer #6	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)C1=O	4447.2	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #6	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)C1=O	4437.7	Standard non polar	33892256
Fomidacillin,4TMS,isomer #6	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)C1=O	6317.9	Standard polar	33892256
Fomidacillin,4TMS,isomer #7	CCN1CCN(C(=O)N(C(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4266.3	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #7	CCN1CCN(C(=O)N(C(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4393.8	Standard non polar	33892256
Fomidacillin,4TMS,isomer #7	CCN1CCN(C(=O)N(C(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	6296.5	Standard polar	33892256
Fomidacillin,4TMS,isomer #8	CCN1CCN(C(=O)N(C(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4310.6	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #8	CCN1CCN(C(=O)N(C(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	4395.4	Standard non polar	33892256
Fomidacillin,4TMS,isomer #8	CCN1CCN(C(=O)N(C(C(=O)NC2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C(=O)C1=O	6355.6	Standard polar	33892256
Fomidacillin,4TMS,isomer #9	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4437.9	Semi standard non polar	33892256
Fomidacillin,4TMS,isomer #9	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)C1=O	4443.4	Standard non polar	33892256
Fomidacillin,4TMS,isomer #9	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C)C(C)(C)SC32)[Si](C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)C1=O	6313.3	Standard polar	33892256
Fomidacillin,1TBDMS,isomer #1	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4799.9	Semi standard non polar	33892256
Fomidacillin,1TBDMS,isomer #1	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4565.6	Standard non polar	33892256
Fomidacillin,1TBDMS,isomer #1	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)C(=O)C1=O	7488.1	Standard polar	33892256
Fomidacillin,1TBDMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	4961.6	Semi standard non polar	33892256
Fomidacillin,1TBDMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	4570.5	Standard non polar	33892256
Fomidacillin,1TBDMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	7538.8	Standard polar	33892256
Fomidacillin,1TBDMS,isomer #3	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)C1=O	4969.2	Semi standard non polar	33892256
Fomidacillin,1TBDMS,isomer #3	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)C1=O	4574.1	Standard non polar	33892256
Fomidacillin,1TBDMS,isomer #3	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)C1=O	7509.4	Standard polar	33892256
Fomidacillin,1TBDMS,isomer #4	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4804.1	Semi standard non polar	33892256
Fomidacillin,1TBDMS,isomer #4	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4544.5	Standard non polar	33892256
Fomidacillin,1TBDMS,isomer #4	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	7438.2	Standard polar	33892256
Fomidacillin,1TBDMS,isomer #5	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4907.3	Semi standard non polar	33892256
Fomidacillin,1TBDMS,isomer #5	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4602.4	Standard non polar	33892256
Fomidacillin,1TBDMS,isomer #5	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	7460.2	Standard polar	33892256
Fomidacillin,1TBDMS,isomer #6	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4939.3	Semi standard non polar	33892256
Fomidacillin,1TBDMS,isomer #6	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4619.4	Standard non polar	33892256
Fomidacillin,1TBDMS,isomer #6	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)C(=O)C1=O	7528.5	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #1	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)C1=O	4950.8	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #1	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)C1=O	4715.5	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #1	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)C1=O	7018.7	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #10	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4942.9	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #10	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4733.9	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #10	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	6930.5	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #11	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)C1=O	5027.5	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #11	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)C1=O	4788.7	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #11	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)C1=O	6975.5	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #12	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)C1=O	5072.7	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #12	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)C1=O	4804.6	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #12	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)C1=O	7041.5	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #13	CCN1CCN(C(=O)N(C(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4860.4	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #13	CCN1CCN(C(=O)N(C(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4797.4	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #13	CCN1CCN(C(=O)N(C(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	6877.8	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #14	CCN1CCN(C(=O)N(C(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4912.1	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #14	CCN1CCN(C(=O)N(C(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4791.3	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #14	CCN1CCN(C(=O)N(C(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	6948.9	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #15	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	5031.1	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #15	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4851.9	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #15	CCN1CCN(C(=O)NC(C(=O)N(C2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	6940.7	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	4945.3	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	4716.2	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	7032.3	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #3	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4775.1	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #3	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4713.1	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #3	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	6906.5	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #4	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4865.6	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #4	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4767.4	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #4	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O)=C2)C(=O)C1=O	6889.6	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #5	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4903.7	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #5	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)C(=O)C1=O	4782.4	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #5	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC32)C2=CC=C(O)C(O)=C2)C(=O)C1=O	6958.2	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #6	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	5044.8	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #6	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	4698.6	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #6	CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	6981.0	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #7	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4930.9	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #7	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4728.6	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #7	CCN1CCN(C(=O)N(C(C(=O)NC2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C(=O)C1=O	6974.6	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #8	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	5020.0	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #8	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	4785.3	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #8	CCN1CCN(C(=O)NC(C(=O)N(C2(NC=O)C(=O)N3C(C(=O)O)C(C)(C)SC32)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	6980.5	Standard polar	33892256
Fomidacillin,2TBDMS,isomer #9	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	5060.8	Semi standard non polar	33892256
Fomidacillin,2TBDMS,isomer #9	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	4799.9	Standard non polar	33892256
Fomidacillin,2TBDMS,isomer #9	CCN1CCN(C(=O)NC(C(=O)NC2(N(C=O)[Si](C)(C)C(C)(C)C)C(=O)N3C(C(=O)O)C(C)(C)SC32)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)C1=O	7053.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_18) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fomidacillin GC-MS (TMS_3_19) - 70eV, Positive	Not Available	2021-11-04	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 - Fomidacillin 10V, Positive-QTOF	splash10-0006-0200090000-9196d1079e54ae917f79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fomidacillin 20V, Positive-QTOF	splash10-0006-0300490000-a2984f7959a6588268cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fomidacillin 40V, Positive-QTOF	splash10-0699-1921620000-772db616e7eec821fef2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fomidacillin 10V, Negative-QTOF	splash10-0btd-0101960000-a89b3b2b984cccb4aab4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fomidacillin 20V, Negative-QTOF	splash10-0f6y-0301970000-54c54b2d5acea964f561	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fomidacillin 40V, Negative-QTOF	splash10-0006-9604800000-2d9047aebaaddac23f88	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 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	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 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	¹H NMR Spectrum (1D, 500 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, 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

14661006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14431554

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 Fomidacillin (HMDB0252430)

MOL for HMDB0252430 (Fomidacillin)

3D MOL for HMDB0252430 (Fomidacillin)

3D SDF for HMDB0252430 (Fomidacillin)

3D-SDF for HMDB0252430 (Fomidacillin)

PDB for HMDB0252430 (Fomidacillin)

3D PDB for HMDB0252430 (Fomidacillin)

SMILES for HMDB0252430 (Fomidacillin)

INCHI for HMDB0252430 (Fomidacillin)

Structure for HMDB0252430 (Fomidacillin)

3D Structure for HMDB0252430 (Fomidacillin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra