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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:25:56 UTC

Update Date

2022-11-23 22:29:17 UTC

HMDB ID

HMDB0254948

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Murabutide

Description

Murabutide, also known as amaig-be, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Murabutide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Murabutide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Murabutide 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

  Mrv1652309112116262D          

 38 38  0  0  0  0            999 V2000
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END

HMDB0254948
     RDKit          3D
MURABUTIDE
 78 78  0  0  0  0  0  0  0  0999 V2000
    9.2914   -1.6757   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -1.8061    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759   -2.8391    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -2.5409   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.2901   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -0.8005   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -1.5315   -1.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    0.4778   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179    1.6352   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196    1.6334    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844    2.8376   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592    3.0638    0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    3.6263   -1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.6313   -1.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.7930   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256    0.8001    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    0.9570   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    2.2315   -1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    1.1097   -0.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.2890   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.6265   -0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2706    0.2401    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -0.4338    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398    0.1848    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8130    0.0969   -1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968   -1.7712   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -2.1261   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9973   -1.7295   -1.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -2.3276    0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -1.7689    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1497   -2.1353    2.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134   -0.2680    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4377    0.2551    1.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0746    1.1005    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4199    1.6334    2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4706    1.3984    3.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720   -0.7944   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3877   -1.4518   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -2.5899   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7731   -2.1143    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1844   -3.8026   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -2.4178   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -3.3654   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.4946    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    2.6165   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.5826   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816    0.7067   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.6701    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1217    3.5049   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5899    2.7938    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6255   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    0.1158   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    2.0297   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    3.0649   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    2.4828   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604    1.8661    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    1.5108    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.1560    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    0.0736    3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -0.6219    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440    1.2940    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6322    0.2606   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    0.9907   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -2.2174   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296   -3.2118   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779   -1.6193   -2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4045   -2.0973   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -2.1406    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9405   -1.6033    3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9710    0.0206    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4199    2.7388    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6624    1.5169    1.1123 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
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  6  7  2  0
  6  8  1  0
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 34 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
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 12 53  1  0
 12 54  1  0
 14 55  1  0
 17 56  1  0
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 19 60  1  0
 22 61  1  0
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 29 69  1  0
 29 70  1  0
 30 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
M  END

  Mrv1652309112116262D          

 38 38  0  0  0  0            999 V2000
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254948

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32)

> <INCHI_KEY>
ZDSXRJABOCTJTD-UHFFFAOYSA-N

> <FORMULA>
C23H40N4O11

> <MOLECULAR_WEIGHT>
548.59

> <EXACT_MASS>
548.269358124

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.04994971290376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 4-carbamoyl-2-[2-(2-{[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido)propanamido]butanoate

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-3.2940386000000017

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.959636122765195

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.379235635194826

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5730330935836663

> <JCHEM_POLAR_SURFACE_AREA>
235.83999999999995

> <JCHEM_REFRACTIVITY>
128.20449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 4-carbamoyl-2-[2-(2-{[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido)propanamido]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254948
     RDKit          3D
MURABUTIDE
 78 78  0  0  0  0  0  0  0  0999 V2000
    9.2914   -1.6757   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -1.8061    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759   -2.8391    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -2.5409   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.2901   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -0.8005   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -1.5315   -1.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    0.4778   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179    1.6352   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196    1.6334    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844    2.8376   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592    3.0638    0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    3.6263   -1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.6313   -1.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.7930   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256    0.8001    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    0.9570   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    2.2315   -1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    1.1097   -0.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.2890   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.6265   -0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    0.4598    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706    0.2401    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -0.4338    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398    0.1848    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -0.2874   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    0.0969   -1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968   -1.7712   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -2.1261   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9973   -1.7295   -1.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -2.3276    0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -1.7689    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1497   -2.1353    2.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134   -0.2680    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4377    0.2551    1.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0746    1.1005    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4199    1.6334    2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4706    1.3984    3.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720   -0.7944   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3877   -1.4518   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -2.5899   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7731   -2.1143    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258   -0.8311    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516   -2.9368    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844   -3.8026   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -2.4178   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -3.3654   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.4946    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    2.6165   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.5826   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816    0.7067   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.6701    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1217    3.5049   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5899    2.7938    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6255   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    0.1158   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    2.0297   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    3.0649   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    2.4828   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604    1.8661    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    1.5108    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.1560    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    0.0736    3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -0.6219    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440    1.2940    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6322    0.2606   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    0.9907   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -2.2174   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296   -3.2118   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779   -1.6193   -2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4045   -2.0973   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -2.1406    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9405   -1.6033    3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.1041    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9710    0.0206    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1600    1.0991    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4199    2.7388    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6624    1.5169    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  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      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667 -15.400   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334 -17.710   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.667 -10.780   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.334 -16.170   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.335 -15.400   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003 -17.710   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.004 -15.400   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       9.336 -13.090   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32                                                            
CONECT   34   27                                                            
CONECT   35   26   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

COMPND    HMDB0254948
HETATM    1  C1  UNL     1       9.291  -1.676  -1.284  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.856  -1.806   0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.776  -2.839   0.332  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.539  -2.541  -0.444  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.952  -1.290  -0.083  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.819  -0.801  -0.653  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.285  -1.531  -1.556  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.160   0.478  -0.324  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.018   1.635  -0.704  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.320   1.633   0.007  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.084   2.838  -0.408  1.00  0.00           C  
HETATM   12  N1  UNL     1       8.359   3.064   0.152  1.00  0.00           N  
HETATM   13  O3  UNL     1       6.601   3.626  -1.236  1.00  0.00           O  
HETATM   14  N2  UNL     1       2.922   0.631  -1.075  1.00  0.00           N  
HETATM   15  C10 UNL     1       1.708   0.793  -0.372  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.726   0.800   0.885  1.00  0.00           O  
HETATM   17  C11 UNL     1       0.399   0.957  -1.059  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.414   2.231  -1.914  1.00  0.00           C  
HETATM   19  N3  UNL     1      -0.653   1.110  -0.083  1.00  0.00           N  
HETATM   20  C13 UNL     1      -1.809   0.289  -0.029  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.913  -0.627  -0.890  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.871   0.460   0.972  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.271   0.240   2.361  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.905  -0.434   0.838  1.00  0.00           O  
HETATM   25  C16 UNL     1      -5.140   0.185   0.657  1.00  0.00           C  
HETATM   26  C17 UNL     1      -5.698  -0.287  -0.663  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.813   0.097  -1.698  1.00  0.00           O  
HETATM   28  C18 UNL     1      -5.897  -1.771  -0.645  1.00  0.00           C  
HETATM   29  C19 UNL     1      -6.683  -2.126  -1.899  1.00  0.00           C  
HETATM   30  O8  UNL     1      -7.997  -1.729  -1.829  1.00  0.00           O  
HETATM   31  O9  UNL     1      -6.376  -2.328   0.480  1.00  0.00           O  
HETATM   32  C20 UNL     1      -6.181  -1.769   1.683  1.00  0.00           C  
HETATM   33  O10 UNL     1      -7.150  -2.135   2.645  1.00  0.00           O  
HETATM   34  C21 UNL     1      -6.113  -0.268   1.721  1.00  0.00           C  
HETATM   35  N4  UNL     1      -7.438   0.255   1.487  1.00  0.00           N  
HETATM   36  C22 UNL     1      -8.075   1.100   2.425  1.00  0.00           C  
HETATM   37  C23 UNL     1      -9.420   1.633   2.189  1.00  0.00           C  
HETATM   38  O11 UNL     1      -7.471   1.398   3.482  1.00  0.00           O  
HETATM   39  H1  UNL     1       8.772  -0.794  -1.757  1.00  0.00           H  
HETATM   40  H2  UNL     1      10.388  -1.452  -1.368  1.00  0.00           H  
HETATM   41  H3  UNL     1       9.107  -2.590  -1.885  1.00  0.00           H  
HETATM   42  H4  UNL     1       9.773  -2.114   0.722  1.00  0.00           H  
HETATM   43  H5  UNL     1       8.526  -0.831   0.550  1.00  0.00           H  
HETATM   44  H6  UNL     1       7.552  -2.937   1.417  1.00  0.00           H  
HETATM   45  H7  UNL     1       8.184  -3.803  -0.029  1.00  0.00           H  
HETATM   46  H8  UNL     1       6.848  -2.418  -1.524  1.00  0.00           H  
HETATM   47  H9  UNL     1       5.808  -3.365  -0.452  1.00  0.00           H  
HETATM   48  H10 UNL     1       3.883   0.495   0.765  1.00  0.00           H  
HETATM   49  H11 UNL     1       4.506   2.617  -0.585  1.00  0.00           H  
HETATM   50  H12 UNL     1       5.241   1.583  -1.811  1.00  0.00           H  
HETATM   51  H13 UNL     1       6.882   0.707  -0.264  1.00  0.00           H  
HETATM   52  H14 UNL     1       6.104   1.670   1.109  1.00  0.00           H  
HETATM   53  H15 UNL     1       9.122   3.505  -0.395  1.00  0.00           H  
HETATM   54  H16 UNL     1       8.590   2.794   1.150  1.00  0.00           H  
HETATM   55  H17 UNL     1       2.906   0.625  -2.117  1.00  0.00           H  
HETATM   56  H18 UNL     1       0.171   0.116  -1.717  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.068   2.030  -2.885  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.015   3.065  -1.357  1.00  0.00           H  
HETATM   59  H21 UNL     1       1.480   2.483  -2.134  1.00  0.00           H  
HETATM   60  H22 UNL     1      -0.560   1.866   0.624  1.00  0.00           H  
HETATM   61  H23 UNL     1      -3.221   1.511   0.910  1.00  0.00           H  
HETATM   62  H24 UNL     1      -1.740   1.156   2.632  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.097   0.074   3.068  1.00  0.00           H  
HETATM   64  H26 UNL     1      -1.563  -0.622   2.329  1.00  0.00           H  
HETATM   65  H27 UNL     1      -5.044   1.294   0.659  1.00  0.00           H  
HETATM   66  H28 UNL     1      -6.632   0.261  -0.881  1.00  0.00           H  
HETATM   67  H29 UNL     1      -5.035   0.991  -2.040  1.00  0.00           H  
HETATM   68  H30 UNL     1      -4.870  -2.217  -0.831  1.00  0.00           H  
HETATM   69  H31 UNL     1      -6.630  -3.212  -2.118  1.00  0.00           H  
HETATM   70  H32 UNL     1      -6.178  -1.619  -2.767  1.00  0.00           H  
HETATM   71  H33 UNL     1      -8.405  -2.097  -1.006  1.00  0.00           H  
HETATM   72  H34 UNL     1      -5.212  -2.141   2.108  1.00  0.00           H  
HETATM   73  H35 UNL     1      -6.941  -1.603   3.476  1.00  0.00           H  
HETATM   74  H36 UNL     1      -5.775   0.104   2.715  1.00  0.00           H  
HETATM   75  H37 UNL     1      -7.971   0.021   0.611  1.00  0.00           H  
HETATM   76  H38 UNL     1     -10.160   1.099   2.787  1.00  0.00           H  
HETATM   77  H39 UNL     1      -9.420   2.739   2.406  1.00  0.00           H  
HETATM   78  H40 UNL     1      -9.662   1.517   1.112  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   14   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   13   13
CONECT   12   53   54
CONECT   14   15   55
CONECT   15   16   16   17
CONECT   17   18   19   56
CONECT   18   57   58   59
CONECT   19   20   60
CONECT   20   21   21   22
CONECT   22   23   24   61
CONECT   23   62   63   64
CONECT   24   25
CONECT   25   26   34   65
CONECT   26   27   28   66
CONECT   27   67
CONECT   28   29   31   68
CONECT   29   30   69   70
CONECT   30   71
CONECT   31   32
CONECT   32   33   34   72
CONECT   33   73
CONECT   34   35   74
CONECT   35   36   75
CONECT   36   37   38   38
CONECT   37   76   77   78
END

HMDB0254948
     RDKit          3D
MURABUTIDE
 78 78  0  0  0  0  0  0  0  0999 V2000
    9.2914   -1.6757   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -1.8061    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759   -2.8391    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -2.5409   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.2901   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -0.8005   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -1.5315   -1.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    0.4778   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179    1.6352   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196    1.6334    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844    2.8376   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592    3.0638    0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    3.6263   -1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.6313   -1.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.7930   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256    0.8001    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    0.9570   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    2.2315   -1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    1.1097   -0.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.2890   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.6265   -0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    0.4598    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706    0.2401    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -0.4338    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398    0.1848    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -0.2874   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    0.0969   -1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968   -1.7712   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -2.1261   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9973   -1.7295   -1.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -2.3276    0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -1.7689    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1497   -2.1353    2.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134   -0.2680    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4377    0.2551    1.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0746    1.1005    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4199    1.6334    2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4706    1.3984    3.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720   -0.7944   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3877   -1.4518   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -2.5899   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7731   -2.1143    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258   -0.8311    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516   -2.9368    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844   -3.8026   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -2.4178   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -3.3654   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.4946    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    2.6165   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.5826   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816    0.7067   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.6701    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1217    3.5049   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5899    2.7938    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6255   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    0.1158   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    2.0297   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    3.0649   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    2.4828   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604    1.8661    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    1.5108    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.1560    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    0.0736    3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -0.6219    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440    1.2940    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6322    0.2606   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    0.9907   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -2.2174   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296   -3.2118   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779   -1.6193   -2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4045   -2.0973   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -2.1406    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9405   -1.6033    3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.1041    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9710    0.0206    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1600    1.0991    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4199    2.7388    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6624    1.5169    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-AcMu-ala-GLN-N-butyl ester	HMDB
N-Acetylmuramyl-alanylglutamine-N-butyl ester	HMDB
AMAIG-be	HMDB
N-Acetylmuramyl-L-alanyl-D-glutamine-N-butyl ester	HMDB
N2-(N-(N-Acetylmuramoyl)-L-alanyl)-butyl ester D-glutamine	HMDB
Muramyl dipeptide butyl ester	HMDB

Chemical Formula

C₂₃H₄₀N₄O₁₁

Average Molecular Weight

548.59

Monoisotopic Molecular Weight

548.269358124

IUPAC Name

butyl 4-carbamoyl-2-[2-(2-{[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido)propanamido]butanoate

Traditional Name

butyl 4-carbamoyl-2-[2-(2-{[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido)propanamido]butanoate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O

InChI Identifier

InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32)

InChI Key

ZDSXRJABOCTJTD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Acylaminosugar
Glutamine or derivatives
N-acyl-alpha-hexosamine
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Hexose monosaccharide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acid ester
Oxane
Monosaccharide
Fatty amide
Fatty acyl
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Hemiacetal
Secondary alcohol
Primary carboxylic acid amide
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-3.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	235.84 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	128.2 m³·mol⁻¹	ChemAxon
Polarizability	55.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	226.782	30932474
DeepCCS	[M-H]-	224.387	30932474
DeepCCS	[M-2H]-	257.27	30932474
DeepCCS	[M+Na]+	232.695	30932474
AllCCS	[M+H]+	226.5	32859911
AllCCS	[M+H-H2O]+	225.4	32859911
AllCCS	[M+NH4]+	227.5	32859911
AllCCS	[M+Na]+	227.8	32859911
AllCCS	[M-H]-	227.0	32859911
AllCCS	[M+Na-2H]-	228.6	32859911
AllCCS	[M+HCOO]-	230.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
MURABUTIDE	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O	4345.2	Standard polar	33892256
MURABUTIDE	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O	3352.8	Standard non polar	33892256
MURABUTIDE	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O	4216.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
MURABUTIDE,4TMS,isomer #1	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C	3916.5	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #1	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C	3898.8	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #1	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C	5366.8	Standard polar	33892256
MURABUTIDE,4TMS,isomer #10	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3875.6	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #10	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3822.9	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #10	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5962.2	Standard polar	33892256
MURABUTIDE,4TMS,isomer #11	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)N(C(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3887.1	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #11	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)N(C(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3844.6	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #11	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)N(C(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5957.1	Standard polar	33892256
MURABUTIDE,4TMS,isomer #12	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C	4091.1	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #12	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C	3981.0	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #12	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C	5651.5	Standard polar	33892256
MURABUTIDE,4TMS,isomer #13	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3963.7	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #13	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3949.3	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #13	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	5575.3	Standard polar	33892256
MURABUTIDE,4TMS,isomer #14	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3955.6	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #14	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3975.2	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #14	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	5565.0	Standard polar	33892256
MURABUTIDE,4TMS,isomer #15	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C	3952.8	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #15	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C	3916.8	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #15	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C	5534.2	Standard polar	33892256
MURABUTIDE,4TMS,isomer #16	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3914.2	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #16	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3898.5	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #16	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6117.8	Standard polar	33892256
MURABUTIDE,4TMS,isomer #17	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3903.6	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #17	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3851.2	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #17	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	6084.2	Standard polar	33892256
MURABUTIDE,4TMS,isomer #18	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)N(C(=O)C(C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3922.8	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #18	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)N(C(=O)C(C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3875.6	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #18	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)N(C(=O)C(C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	6078.3	Standard polar	33892256
MURABUTIDE,4TMS,isomer #19	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C	4076.8	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #19	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C	4014.3	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #19	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C	5667.1	Standard polar	33892256
MURABUTIDE,4TMS,isomer #2	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3831.4	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #2	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3820.4	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #2	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	5988.5	Standard polar	33892256
MURABUTIDE,4TMS,isomer #20	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C	4063.0	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #20	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C	4038.2	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #20	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C	5656.1	Standard polar	33892256
MURABUTIDE,4TMS,isomer #21	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C	4054.7	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #21	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C	3984.7	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #21	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C	5644.8	Standard polar	33892256
MURABUTIDE,4TMS,isomer #22	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3952.6	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #22	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4002.8	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #22	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5579.7	Standard polar	33892256
MURABUTIDE,4TMS,isomer #23	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3939.9	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #23	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3963.1	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #23	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5569.7	Standard polar	33892256
MURABUTIDE,4TMS,isomer #24	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3943.3	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #24	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3987.8	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #24	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5561.4	Standard polar	33892256
MURABUTIDE,4TMS,isomer #25	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3903.7	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #25	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3921.0	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #25	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6074.1	Standard polar	33892256
MURABUTIDE,4TMS,isomer #26	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1NC(C)=O	4025.4	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #26	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1NC(C)=O	3983.8	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #26	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1NC(C)=O	5567.3	Standard polar	33892256
MURABUTIDE,4TMS,isomer #27	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C	3894.8	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #27	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C	3957.6	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #27	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C	5488.5	Standard polar	33892256
MURABUTIDE,4TMS,isomer #28	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C	3897.9	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #28	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C	3981.2	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #28	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C	5486.1	Standard polar	33892256
MURABUTIDE,4TMS,isomer #29	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3927.9	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #29	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3914.1	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #29	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5486.9	Standard polar	33892256
MURABUTIDE,4TMS,isomer #3	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3855.2	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #3	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3842.7	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #3	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	5981.3	Standard polar	33892256
MURABUTIDE,4TMS,isomer #30	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	3866.0	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #30	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	3895.6	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #30	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	6046.6	Standard polar	33892256
MURABUTIDE,4TMS,isomer #31	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3872.3	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #31	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3838.8	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #31	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	6043.0	Standard polar	33892256
MURABUTIDE,4TMS,isomer #32	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3892.2	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #32	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3861.3	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #32	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	6042.2	Standard polar	33892256
MURABUTIDE,4TMS,isomer #33	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1NC(C)=O)[Si](C)(C)C	4082.1	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #33	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1NC(C)=O)[Si](C)(C)C	4042.9	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #33	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1NC(C)=O)[Si](C)(C)C	5752.4	Standard polar	33892256
MURABUTIDE,4TMS,isomer #34	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1NC(C)=O)[Si](C)(C)C	4079.6	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #34	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1NC(C)=O)[Si](C)(C)C	4064.7	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #34	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1NC(C)=O)[Si](C)(C)C	5746.1	Standard polar	33892256
MURABUTIDE,4TMS,isomer #35	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C	4066.9	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #35	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C	4016.1	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #35	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C	5728.7	Standard polar	33892256
MURABUTIDE,4TMS,isomer #36	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	3955.9	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #36	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	4030.8	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #36	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	5668.6	Standard polar	33892256
MURABUTIDE,4TMS,isomer #37	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3934.6	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #37	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3989.8	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #37	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5652.6	Standard polar	33892256
MURABUTIDE,4TMS,isomer #38	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3939.7	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #38	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	4014.6	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #38	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5648.9	Standard polar	33892256
MURABUTIDE,4TMS,isomer #39	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3897.5	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #39	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3944.5	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #39	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO[Si](C)(C)C)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6134.0	Standard polar	33892256
MURABUTIDE,4TMS,isomer #4	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3866.5	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #4	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3770.7	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #4	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5959.7	Standard polar	33892256
MURABUTIDE,4TMS,isomer #40	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C	4038.7	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #40	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C	4019.3	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #40	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C	5597.2	Standard polar	33892256
MURABUTIDE,4TMS,isomer #41	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C	4039.5	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #41	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C	4041.4	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #41	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C	5592.5	Standard polar	33892256
MURABUTIDE,4TMS,isomer #42	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	4040.4	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #42	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3984.4	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #42	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5603.0	Standard polar	33892256
MURABUTIDE,4TMS,isomer #43	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	3921.4	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #43	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	4009.1	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #43	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	5515.0	Standard polar	33892256
MURABUTIDE,4TMS,isomer #44	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3926.9	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #44	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3962.6	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #44	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5525.9	Standard polar	33892256
MURABUTIDE,4TMS,isomer #45	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3929.1	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #45	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3986.3	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #45	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5524.0	Standard polar	33892256
MURABUTIDE,4TMS,isomer #46	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3897.5	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #46	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3909.3	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #46	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6045.3	Standard polar	33892256
MURABUTIDE,4TMS,isomer #47	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	4082.2	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #47	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	4084.0	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #47	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	5768.6	Standard polar	33892256
MURABUTIDE,4TMS,isomer #48	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	4032.6	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #48	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	4062.4	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #48	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5759.7	Standard polar	33892256
MURABUTIDE,4TMS,isomer #49	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	4031.9	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #49	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	4083.6	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #49	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5756.3	Standard polar	33892256
MURABUTIDE,4TMS,isomer #5	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO)C1O[Si](C)(C)C	4024.6	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #5	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO)C1O[Si](C)(C)C	3961.3	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #5	CCCCOC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO)C1O[Si](C)(C)C	5450.2	Standard polar	33892256
MURABUTIDE,4TMS,isomer #50	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3939.1	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #50	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4050.6	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #50	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(C)OC1C(O)C(CO)OC(O)C1N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5678.9	Standard polar	33892256
MURABUTIDE,4TMS,isomer #6	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C	3903.4	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #6	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C	3938.5	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #6	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)N(C(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C	5372.2	Standard polar	33892256
MURABUTIDE,4TMS,isomer #7	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C	3892.6	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #7	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C	3962.9	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #7	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C	5364.1	Standard polar	33892256
MURABUTIDE,4TMS,isomer #8	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3925.2	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #8	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3888.8	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #8	CCCCOC(=O)C(CCC(=O)N[Si](C)(C)C)NC(=O)C(C)NC(=O)C(C)OC1C(O[Si](C)(C)C)C(CO)OC(O[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5377.2	Standard polar	33892256
MURABUTIDE,4TMS,isomer #9	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3869.5	Semi standard non polar	33892256
MURABUTIDE,4TMS,isomer #9	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3880.3	Standard non polar	33892256
MURABUTIDE,4TMS,isomer #9	CCCCOC(=O)C(CCC(N)=O)N(C(=O)C(C)N(C(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C)OC(CO)C1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5956.0	Standard polar	33892256
MURABUTIDE,3TBDMS,isomer #1	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4567.2	Semi standard non polar	33892256
MURABUTIDE,3TBDMS,isomer #1	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4272.2	Standard non polar	33892256
MURABUTIDE,3TBDMS,isomer #1	CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	6147.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murabutide GC-MS (TMS_2_18) - 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 - Murabutide 10V, Positive-QTOF	splash10-000t-0011490000-97dc798d267771c63655	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murabutide 20V, Positive-QTOF	splash10-001i-2101910000-b83791a2770221729603	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murabutide 40V, Positive-QTOF	splash10-0fk9-4950000000-87b99177c494e35d9b48	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murabutide 10V, Negative-QTOF	splash10-0002-0040690000-a44fcff60183221202fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murabutide 20V, Negative-QTOF	splash10-052e-4191120000-b8899d5df898404a42d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murabutide 40V, Negative-QTOF	splash10-0f6x-5890000000-5b1731cd48d5fb47661c	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	¹H NMR Spectrum (1D, 1000 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, 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	¹³C NMR Spectrum (1D, 900 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

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

10669767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13996209

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 Murabutide (HMDB0254948)

MOL for HMDB0254948 (Murabutide)

3D MOL for HMDB0254948 (Murabutide)

3D SDF for HMDB0254948 (Murabutide)

3D-SDF for HMDB0254948 (Murabutide)

PDB for HMDB0254948 (Murabutide)

3D PDB for HMDB0254948 (Murabutide)

SMILES for HMDB0254948 (Murabutide)

INCHI for HMDB0254948 (Murabutide)

Structure for HMDB0254948 (Murabutide)

3D Structure for HMDB0254948 (Murabutide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra