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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:46:21 UTC

Update Date

2021-09-26 23:07:26 UTC

HMDB ID

HMDB0253876

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Aspoxicillin trihydrate

Description

6-[(2-{[1-hydroxy-3-(C-hydroxycarbonimidoyl)-2-(methylamino)propylidene]amino}-1-(4-hydroxyphenyl)-2-oxoethyl)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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 6-[(2-{[1-hydroxy-3-(C-hydroxycarbonimidoyl)-2-(methylamino)propylidene]amino}-1-(4-hydroxyphenyl)-2-oxoethyl)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 ). L-aspoxicillin trihydrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Aspoxicillin trihydrate 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


  Mrv1652309112114462D          

 34 36  0  0  0  0            999 V2000
   -3.5533    2.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    3.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    3.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    3.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    2.6287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    4.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    2.8790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    4.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    4.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    5.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    5.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    4.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    6.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    2.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    3.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    2.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562    2.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    4.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    4.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    4.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    4.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    4.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    5.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    3.5224    0.0000 C   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
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  2 34  1  0  0  0  0
M  END

HMDB0253876
     RDKit          3D
L-Aspoxicillin trihydrate
 61 63  0  0  0  0  0  0  0  0999 V2000
    4.8787    1.0182   -2.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    0.5548   -1.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.0655   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.3597   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -1.4174   -2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -2.7111   -3.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.4603   -3.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -0.2993    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.4256    1.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.3930    1.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -0.1690    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.1461    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -0.3159    2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    0.0684    1.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -0.7146    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -0.7694    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -1.2298    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.1337   -0.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.0718   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -0.7961   -1.9814 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328   -0.3807   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    0.5385   -3.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -1.5917   -3.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    0.4511   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    0.3367   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0733   -0.2137   -0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0919    0.8361   -2.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    0.4347    3.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.1959    4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.4918    5.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    1.8494    5.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    2.5037    6.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    2.5052    4.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    1.7695    3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687    1.7691   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    0.2315   -3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568    1.6334   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    0.2028   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    0.6388   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -2.1225   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.8080   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -3.4854   -3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   -2.7878   -4.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.6257    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -1.4288    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    1.0461    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -1.7292    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    1.1478   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    0.9216   -4.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    1.3624   -3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    0.0156   -4.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.7864   -4.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072   -1.3682   -3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -2.5114   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    1.4759   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6476    1.6865   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -1.2615    4.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    0.0183    6.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    2.9545    7.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    3.5417    4.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    2.3353    2.8388 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
  5  7  2  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 13 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 19 15  1  0
 34 28  1  0
 24 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
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 10 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
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 23 54  1  0
 24 55  1  0
 27 56  1  0
 29 57  1  0
 30 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
M  END


  Mrv1652309112114462D          

 34 36  0  0  0  0            999 V2000
   -3.5533    2.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    3.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    3.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    3.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    2.6287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    4.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    2.8790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    4.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    4.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    5.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    5.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    4.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    6.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    2.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    3.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    2.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562    2.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    4.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    4.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    4.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    4.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    4.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    5.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    3.5224    0.0000 C   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
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253876

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(CC(N)=O)C(=O)NC(=O)C(NC1C2SC(C)(C)C(N2C1=O)C(O)=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)24-13(9-4-6-10(27)7-5-9)17(30)25-16(29)11(23-3)8-12(22)28/h4-7,11,13-15,19,23-24,27H,8H2,1-3H3,(H2,22,28)(H,32,33)(H,25,29,30)

> <INCHI_KEY>
ATPVSNJCPGPJGO-UHFFFAOYSA-N

> <FORMULA>
C21H27N5O7S

> <MOLECULAR_WEIGHT>
493.54

> <EXACT_MASS>
493.163119403

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.80285654695476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[({[3-carbamoyl-2-(methylamino)propanoyl]carbamoyl}(4-hydroxyphenyl)methyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-3.7329372233687113

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.496864937294543

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.934339374356503

> <JCHEM_PKA_STRONGEST_BASIC>
8.223094921705934

> <JCHEM_POLAR_SURFACE_AREA>
191.16

> <JCHEM_REFRACTIVITY>
119.43399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[({[3-carbamoyl-2-(methylamino)propanoyl]carbamoyl}(4-hydroxyphenyl)methyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253876
     RDKit          3D
L-Aspoxicillin trihydrate
 61 63  0  0  0  0  0  0  0  0999 V2000
    4.8787    1.0182   -2.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    0.5548   -1.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.0655   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.3597   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -1.4174   -2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -2.7111   -3.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.4603   -3.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -0.2993    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.4256    1.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.3930    1.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -0.1690    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.1461    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -0.3159    2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    0.0684    1.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -0.7146    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -0.7694    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -1.2298    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.1337   -0.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.0718   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -0.7961   -1.9814 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328   -0.3807   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    0.5385   -3.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -1.5917   -3.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    0.4511   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    0.3367   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0733   -0.2137   -0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0919    0.8361   -2.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    0.4347    3.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.1959    4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.4918    5.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    1.8494    5.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    2.5037    6.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    2.5052    4.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    1.7695    3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687    1.7691   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    0.2315   -3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568    1.6334   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    0.2028   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    0.6388   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -2.1225   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.8080   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -3.4854   -3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   -2.7878   -4.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.6257    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -1.4288    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    1.0461    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -1.7292    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    1.1478   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    0.9216   -4.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    1.3624   -3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    0.0156   -4.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.7864   -4.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072   -1.3682   -3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -2.5114   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    1.4759   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6476    1.6865   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -1.2615    4.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    0.0183    6.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    2.9545    7.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    3.5417    4.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    2.3353    2.8388 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
  5  7  2  0
  3  8  1  0
  8  9  2  0
  8 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 13 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 19 15  1  0
 34 28  1  0
 24 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  6 43  1  0
 10 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 27 56  1  0
 29 57  1  0
 30 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  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      -6.633   4.584   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.794   5.876   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.242   7.314   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.704   7.233   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.306   5.746   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -4.597   4.907   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -1.818   6.144   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.217   7.632   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.447   8.965   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.485   5.374   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.849   6.144   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.849   7.684   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.485   8.454   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.485   9.994   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.849  10.764   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.183   9.994   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.183   8.454   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.849  12.304   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.183   5.374   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.183   3.834   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       3.517   6.144   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.850   5.374   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.850   3.834   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.184   6.144   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.518   5.374   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.851   6.144   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.185   5.374   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       8.851   7.684   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       6.184   7.684   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.518   8.454   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.081   8.605   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.619   8.525   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.382   9.977   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.166   6.575   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   34                                             
CONECT    3    2    4   31                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19   11   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29                                                            
CONECT   31    3   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    2                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0253876
HETATM    1  C1  UNL     1       4.879   1.018  -2.406  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.706   0.555  -1.102  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.497  -0.065  -0.707  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.169  -1.360  -1.377  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.918  -1.417  -2.789  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.945  -2.711  -3.440  1.00  0.00           N  
HETATM    7  O1  UNL     1       2.675  -0.460  -3.524  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.514  -0.299   0.765  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.676  -0.426   1.284  1.00  0.00           O  
HETATM   10  N3  UNL     1       2.411  -0.393   1.614  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.055  -0.169   1.266  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.712   0.146   0.109  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.010  -0.316   2.334  1.00  0.00           C  
HETATM   14  N4  UNL     1      -1.296   0.068   1.916  1.00  0.00           N  
HETATM   15  C8  UNL     1      -1.822  -0.715   0.845  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.330  -0.769   0.851  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.133  -1.230   1.693  1.00  0.00           O  
HETATM   18  N5  UNL     1      -3.477  -0.134  -0.394  1.00  0.00           N  
HETATM   19  C10 UNL     1      -2.005   0.072  -0.383  1.00  0.00           C  
HETATM   20  S1  UNL     1      -1.702  -0.796  -1.981  1.00  0.00           S  
HETATM   21  C11 UNL     1      -3.333  -0.381  -2.748  1.00  0.00           C  
HETATM   22  C12 UNL     1      -3.011   0.538  -3.903  1.00  0.00           C  
HETATM   23  C13 UNL     1      -4.103  -1.592  -3.122  1.00  0.00           C  
HETATM   24  C14 UNL     1      -3.958   0.451  -1.644  1.00  0.00           C  
HETATM   25  C15 UNL     1      -5.404   0.337  -1.716  1.00  0.00           C  
HETATM   26  O5  UNL     1      -6.073  -0.214  -0.798  1.00  0.00           O  
HETATM   27  O6  UNL     1      -6.092   0.836  -2.810  1.00  0.00           O  
HETATM   28  C16 UNL     1       0.384   0.435   3.544  1.00  0.00           C  
HETATM   29  C17 UNL     1       1.027  -0.196   4.581  1.00  0.00           C  
HETATM   30  C18 UNL     1       1.382   0.492   5.720  1.00  0.00           C  
HETATM   31  C19 UNL     1       1.067   1.849   5.785  1.00  0.00           C  
HETATM   32  O7  UNL     1       1.445   2.504   6.959  1.00  0.00           O  
HETATM   33  C20 UNL     1       0.424   2.505   4.762  1.00  0.00           C  
HETATM   34  C21 UNL     1       0.088   1.769   3.636  1.00  0.00           C  
HETATM   35  H1  UNL     1       5.769   1.769  -2.460  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.162   0.232  -3.131  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.057   1.633  -2.841  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.585   0.203  -0.682  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.637   0.639  -0.918  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.003  -2.122  -1.122  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.274  -1.808  -0.840  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.353  -3.485  -3.075  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.575  -2.788  -4.256  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.553  -0.626   2.654  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.015  -1.429   2.603  1.00  0.00           H  
HETATM   46  H12 UNL     1      -1.551   1.046   1.872  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.382  -1.729   0.767  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.741   1.148  -0.399  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.896   0.922  -4.438  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.352   1.362  -3.534  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.387   0.016  -4.679  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.925  -1.786  -4.218  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.207  -1.368  -3.058  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.818  -2.511  -2.579  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.545   1.476  -1.694  1.00  0.00           H  
HETATM   56  H22 UNL     1      -6.648   1.686  -2.634  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.266  -1.262   4.528  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.899   0.018   6.565  1.00  0.00           H  
HETATM   59  H25 UNL     1       2.326   2.955   7.097  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.179   3.542   4.811  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.424   2.335   2.839  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38
CONECT    3    4    8   39
CONECT    4    5   40   41
CONECT    5    6    7    7
CONECT    6   42   43
CONECT    8    9    9   10
CONECT   10   11   44
CONECT   11   12   12   13
CONECT   13   14   28   45
CONECT   14   15   46
CONECT   15   16   19   47
CONECT   16   17   17   18
CONECT   18   19   24
CONECT   19   20   48
CONECT   20   21
CONECT   21   22   23   24
CONECT   22   49   50   51
CONECT   23   52   53   54
CONECT   24   25   55
CONECT   25   26   26   27
CONECT   27   56
CONECT   28   29   29   34
CONECT   29   30   57
CONECT   30   31   31   58
CONECT   31   32   33
CONECT   32   59
CONECT   33   34   34   60
CONECT   34   61
END

HMDB0253876
     RDKit          3D
L-Aspoxicillin trihydrate
 61 63  0  0  0  0  0  0  0  0999 V2000
    4.8787    1.0182   -2.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    0.5548   -1.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.0655   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.3597   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -1.4174   -2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -2.7111   -3.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.4603   -3.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -0.2993    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.4256    1.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.3930    1.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -0.1690    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.1461    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -0.3159    2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    0.0684    1.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -0.7146    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -0.7694    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -1.2298    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.1337   -0.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.0718   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -0.7961   -1.9814 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328   -0.3807   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    0.5385   -3.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -1.5917   -3.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    0.4511   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    0.3367   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0733   -0.2137   -0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0919    0.8361   -2.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    0.4347    3.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.1959    4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.4918    5.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    1.8494    5.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    2.5037    6.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    2.5052    4.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    1.7695    3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687    1.7691   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    0.2315   -3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568    1.6334   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    0.2028   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    0.6388   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -2.1225   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.8080   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -3.4854   -3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   -2.7878   -4.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.6257    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -1.4288    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    1.0461    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -1.7292    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    1.1478   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    0.9216   -4.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    1.3624   -3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    0.0156   -4.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.7864   -4.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072   -1.3682   -3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -2.5114   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    1.4759   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6476    1.6865   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -1.2615    4.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    0.0183    6.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    2.9545    7.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    3.5417    4.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    2.3353    2.8388 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
  5  7  2  0
  3  8  1  0
  8  9  2  0
  8 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 13 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 19 15  1  0
 34 28  1  0
 24 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  6 43  1  0
 10 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 27 56  1  0
 29 57  1  0
 30 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-[(2-{[1-hydroxy-3-(C-hydroxycarbonimidoyl)-2-(methylamino)propylidene]amino}-1-(4-hydroxyphenyl)-2-oxoethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Generator
L-Aspoxicillin trihydric acid	Generator

Chemical Formula

C₂₁H₂₇N₅O₇S

Average Molecular Weight

493.54

Monoisotopic Molecular Weight

493.163119403

IUPAC Name

6-[({[3-carbamoyl-2-(methylamino)propanoyl]carbamoyl}(4-hydroxyphenyl)methyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Traditional Name

6-[({[3-carbamoyl-2-(methylamino)propanoyl]carbamoyl}(4-hydroxyphenyl)methyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CNC(CC(N)=O)C(=O)NC(=O)C(NC1C2SC(C)(C)C(N2C1=O)C(O)=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)24-13(9-4-6-10(27)7-5-9)17(30)25-16(29)11(23-3)8-12(22)28/h4-7,11,13-15,19,23-24,27H,8H2,1-3H3,(H2,22,28)(H,32,33)(H,25,29,30)

InChI Key

ATPVSNJCPGPJGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Alpha-amino acid or derivatives
Phenylacetamide
Penam
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Beta-lactam
Tertiary carboxylic acid amide
Thiazolidine
Amino acid or derivatives
Azetidine
Carboxamide group
Lactam
Amino acid
N-acylimine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Dialkylthioether
Hemithioaminal
Thioether
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Organoheterocyclic compound
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Organic oxide
Organonitrogen compound
Organooxygen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	-0.76	ALOGPS
logP	-3.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	8.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.16 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	119.43 m³·mol⁻¹	ChemAxon
Polarizability	48.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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]+	214.934	30932474
DeepCCS	[M-H]-	212.538	30932474
DeepCCS	[M-2H]-	245.422	30932474
DeepCCS	[M+Na]+	220.846	30932474
AllCCS	[M+H]+	206.7	32859911
AllCCS	[M+H-H2O]+	205.2	32859911
AllCCS	[M+NH4]+	208.0	32859911
AllCCS	[M+Na]+	208.4	32859911
AllCCS	[M-H]-	201.8	32859911
AllCCS	[M+Na-2H]-	202.8	32859911
AllCCS	[M+HCOO]-	204.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Aspoxicillin trihydrate	CNC(CC(N)=O)C(=O)NC(=O)C(NC1C2SC(C)(C)C(N2C1=O)C(O)=O)C1=CC=C(O)C=C1	4744.7	Standard polar	33892256
L-Aspoxicillin trihydrate	CNC(CC(N)=O)C(=O)NC(=O)C(NC1C2SC(C)(C)C(N2C1=O)C(O)=O)C1=CC=C(O)C=C1	2820.1	Standard non polar	33892256
L-Aspoxicillin trihydrate	CNC(CC(N)=O)C(=O)NC(=O)C(NC1C2SC(C)(C)C(N2C1=O)C(O)=O)C1=CC=C(O)C=C1	4473.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Aspoxicillin trihydrate,3TMS,isomer #1	CNC(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3975.6	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #1	CNC(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3790.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #1	CNC(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	5386.0	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #10	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3945.1	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #10	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3835.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #10	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5802.2	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #11	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3804.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #11	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3781.0	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #11	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5714.6	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #12	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4152.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #12	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3913.9	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #12	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5507.3	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #13	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	4105.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #13	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	3881.2	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #13	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	5537.0	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #14	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3964.1	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #14	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3829.0	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #14	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5383.3	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #15	CNC(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C	3990.7	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #15	CNC(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C	3813.4	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #15	CNC(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C	5363.7	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #16	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4080.6	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #16	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3867.9	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #16	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	5768.2	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #17	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4073.7	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #17	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3830.8	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #17	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5727.7	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #18	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3934.8	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #18	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3781.0	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #18	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5642.2	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #19	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C	4156.6	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #19	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C	4010.3	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #19	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C	5700.9	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #2	CN(C(CC(N)=O)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4052.1	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #2	CN(C(CC(N)=O)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3816.3	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #2	CN(C(CC(N)=O)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5755.3	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #20	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4033.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #20	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3961.2	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #20	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	5557.0	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #21	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4048.8	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #21	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3957.4	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #21	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5543.0	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #22	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C	4019.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #22	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C	3936.5	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #22	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C	5584.9	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #23	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C	4002.3	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #23	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C	3906.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #23	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C	5583.3	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #24	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3877.0	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #24	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3871.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #24	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5424.3	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #25	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3980.3	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #25	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3899.4	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #25	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5854.2	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #3	CNC(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3908.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #3	CNC(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3756.8	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #3	CNC(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5665.8	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #4	CNC(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	3928.7	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #4	CNC(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	3705.1	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #4	CNC(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	5600.7	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #5	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	4007.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #5	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	3929.0	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #5	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	5534.7	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #6	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1	3982.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #6	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1	3895.0	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #6	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1	5573.2	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #7	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	3827.6	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #7	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	3836.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #7	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	5404.7	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #8	CNC(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	3868.4	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #8	CNC(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	3821.7	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #8	CNC(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	5364.6	Standard polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #9	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3934.7	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #9	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3865.2	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TMS,isomer #9	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	5857.7	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #1	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4014.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #1	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3906.9	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #1	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5140.1	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #10	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3952.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #10	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3950.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #10	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5083.8	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #11	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	3894.0	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #11	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	3951.7	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #11	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	5152.3	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #12	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	3916.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #12	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	3912.2	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #12	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	5112.9	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #13	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3794.8	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #13	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3887.5	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #13	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4961.1	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #14	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3883.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #14	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3911.2	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #14	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5477.5	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #15	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4168.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #15	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4002.5	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #15	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5289.1	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #16	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4042.4	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #16	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3958.8	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #16	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	5158.7	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #17	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4068.4	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #17	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3934.4	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #17	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5132.5	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #18	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4011.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #18	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3943.8	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #18	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5171.9	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #19	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C	4026.1	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #19	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C	3901.7	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #19	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C	5155.9	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #2	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	4003.7	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #2	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3882.8	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #2	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	5156.7	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #20	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3910.1	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #20	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3877.4	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #20	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5017.3	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #21	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4027.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #21	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3908.5	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #21	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5452.4	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #22	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4094.0	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #22	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4067.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #22	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	5308.9	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #23	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4081.4	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #23	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4039.2	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #23	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5298.2	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #24	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3977.8	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #24	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4011.3	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #24	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5157.2	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #25	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3941.3	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #25	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3987.9	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #25	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5185.1	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #3	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3867.7	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #3	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3839.8	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #3	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5003.3	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #4	CNC(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	3904.7	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #4	CNC(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	3812.0	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #4	CNC(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	4955.3	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #5	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3977.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #5	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3879.3	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #5	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	5473.0	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #6	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3987.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #6	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3827.4	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #6	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5406.1	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #7	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3877.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #7	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3794.9	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #7	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5317.2	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #8	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	4046.3	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #8	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	4016.1	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #8	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	5274.9	Standard polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #9	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3896.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #9	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3965.8	Standard non polar	33892256
L-Aspoxicillin trihydrate,4TMS,isomer #9	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	5134.7	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #1	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4066.1	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #1	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4005.5	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #1	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4922.7	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #10	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3883.8	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #10	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4024.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #10	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4751.6	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #11	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3869.1	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #11	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4010.7	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #11	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4748.8	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #12	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4103.8	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #12	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4072.4	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #12	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4960.8	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #13	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4115.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #13	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4028.3	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #13	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4934.2	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #14	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4004.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #14	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4011.2	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #14	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4827.9	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #15	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3976.0	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #15	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3995.5	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #15	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4822.6	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #16	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4046.6	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #16	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4127.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #16	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4970.3	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #2	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3953.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #2	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3966.5	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #2	CN(C(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4807.3	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #3	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3980.4	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #3	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3935.2	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #3	CN(C(CC(=O)N[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4751.2	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #4	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3944.5	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #4	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3954.5	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #4	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4793.9	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #5	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	3965.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #5	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	3908.5	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #5	CNC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C	4749.3	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #6	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3861.8	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #6	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3890.8	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #6	CNC(CC(=O)N[Si](C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4624.7	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #7	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3961.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #7	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3919.3	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #7	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5141.6	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #8	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3975.0	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #8	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4080.0	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #8	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4917.4	Standard polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #9	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4004.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #9	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4046.5	Standard non polar	33892256
L-Aspoxicillin trihydrate,5TMS,isomer #9	CN(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4868.5	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #1	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4640.7	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #1	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4335.0	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #1	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	5378.9	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #10	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4652.4	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #10	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4399.1	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #10	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5741.3	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #11	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4425.4	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #11	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4350.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #11	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5641.3	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #12	CN(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4833.8	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #12	CN(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4446.3	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #12	CN(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5503.7	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #13	CNC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4757.0	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #13	CNC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4410.4	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #13	CNC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	5481.8	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #14	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4614.1	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #14	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4364.0	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #14	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5370.1	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #15	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C	4663.5	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #15	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C	4344.5	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #15	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C	5383.2	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #16	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4738.3	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #16	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4418.8	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #16	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5744.7	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #17	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4786.1	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #17	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4379.9	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #17	CN(C(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5732.4	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #18	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4559.8	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #18	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4335.9	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #18	CNC(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5637.1	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #19	CN(C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4859.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #19	CN(C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4522.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #19	CN(C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5597.2	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #2	CN(C(CC(N)=O)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4746.7	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #2	CN(C(CC(N)=O)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4381.8	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #2	CN(C(CC(N)=O)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5733.9	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #20	CN(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4687.4	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #20	CN(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4492.3	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #20	CN(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5497.4	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #21	CN(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4739.1	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #21	CN(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4483.8	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #21	CN(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5501.0	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #22	CNC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4597.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #22	CNC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4452.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #22	CNC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5462.1	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #23	CNC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C	4659.7	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #23	CNC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C	4424.1	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #23	CNC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C	5489.6	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #24	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4507.8	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #24	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4415.1	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #24	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5375.8	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #25	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4655.3	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #25	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4451.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #25	CN(C(CC(N)=O)C(=O)N(C(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5787.8	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #3	CNC(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4541.3	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #3	CNC(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4313.6	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #3	CNC(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5631.5	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #4	CNC(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4595.5	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #4	CNC(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4258.4	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #4	CNC(CC(N)=O)C(=O)NC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5602.1	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #5	CN(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4689.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #5	CN(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4471.5	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #5	CN(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5473.4	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #6	CNC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	4624.7	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #6	CNC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	4427.2	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #6	CNC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	5458.7	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #7	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4451.3	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #7	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4381.9	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #7	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5331.5	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #8	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4526.9	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #8	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4365.3	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #8	CNC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(C1=CC=C(O)C=C1)N(C1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5323.5	Standard polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #9	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4612.2	Semi standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #9	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4428.7	Standard non polar	33892256
L-Aspoxicillin trihydrate,3TBDMS,isomer #9	CN(C(CC(N)=O)C(=O)N(C(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5770.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5309000000-5be2eeb06c92e4ec4cca	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspoxicillin trihydrate GC-MS (TBDMS_1_1) - 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 - L-Aspoxicillin trihydrate 10V, Positive-QTOF	splash10-004l-0203900000-404d1ff11352bc8c7205	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Aspoxicillin trihydrate 20V, Positive-QTOF	splash10-0201-0297800000-7ce1999456a686bf6a3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Aspoxicillin trihydrate 40V, Positive-QTOF	splash10-00dl-6974000000-fa26fa62ee1eada5247f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Aspoxicillin trihydrate 10V, Negative-QTOF	splash10-00b9-0094600000-196704da819e2b5e0d6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Aspoxicillin trihydrate 20V, Negative-QTOF	splash10-0007-6809500000-8e95f0c13ca6bceb91bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Aspoxicillin trihydrate 40V, Negative-QTOF	splash10-0006-9721000000-3cbb1dfc065efd988ea7	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78076186

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 L-Aspoxicillin trihydrate (HMDB0253876)

MOL for HMDB0253876 (L-Aspoxicillin trihydrate)

3D MOL for HMDB0253876 (L-Aspoxicillin trihydrate)

3D SDF for HMDB0253876 (L-Aspoxicillin trihydrate)

3D-SDF for HMDB0253876 (L-Aspoxicillin trihydrate)

PDB for HMDB0253876 (L-Aspoxicillin trihydrate)

3D PDB for HMDB0253876 (L-Aspoxicillin trihydrate)

SMILES for HMDB0253876 (L-Aspoxicillin trihydrate)

INCHI for HMDB0253876 (L-Aspoxicillin trihydrate)

Structure for HMDB0253876 (L-Aspoxicillin trihydrate)

3D Structure for HMDB0253876 (L-Aspoxicillin trihydrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra