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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:50:21 UTC

Update Date

2021-09-26 23:06:35 UTC

HMDB ID

HMDB0253401

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ilomastat

Description

Ilomastat belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Ilomastat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ilomastat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ilomastat 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


  Mrv1652309112113502D          

 28 29  0  0  0  0            999 V2000
    9.3684   -5.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384   -4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485   -4.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983   -4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -3.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283   -2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -2.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481   -3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4781   -2.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1785   -3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186   -3.8774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0688   -4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8789   -4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2290   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0477   -3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2036   -4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9099   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8940   -5.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1717   -6.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4653   -5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4813   -4.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -2.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6089   -2.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587   -2.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287   -1.5388    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0253401
     RDKit          3D
Ilomastat
 56 57  0  0  0  0  0  0  0  0999 V2000
    2.9839   -3.5055    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -2.2124    0.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -1.6718    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -2.3432    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -0.3688    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    0.7215    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    0.6693    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.2296    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    0.3401    1.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    0.8462    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497    1.1301   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    1.6448   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    1.8474   -2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    1.5773   -1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    1.0614   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -0.2335    0.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -0.0671   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -0.0332   -1.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    0.0664   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    1.2806    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    2.5176   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    2.4140   -1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    3.8142    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    4.9341   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.2145    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -1.2427    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -2.6026    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -1.1770   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -3.3223    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -4.1575    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -4.0083    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.7050   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338   -0.2896   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    1.7223    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    0.5807    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -0.1463    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    0.0933    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    0.9605   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    1.8658   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    2.2532   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.7304   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.2663    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    0.1546   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    1.2782    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541    1.3270    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    3.8743    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    5.7015   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700   -1.4010    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -2.0485   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481   -0.4747    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -2.6667    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -3.3760    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -2.5796    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6881   -1.2301   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758   -0.2283   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224   -2.0642   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 15  7  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END


  Mrv1652309112113502D          

 28 29  0  0  0  0            999 V2000
    9.3684   -5.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384   -4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485   -4.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983   -4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -3.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283   -2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -2.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481   -3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4781   -2.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1785   -3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186   -3.8774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0688   -4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8789   -4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2290   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0477   -3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2036   -4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9099   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8940   -5.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1717   -6.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4653   -5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4813   -4.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -2.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6089   -2.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587   -2.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287   -1.5388    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253401

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC(C)C)CC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)

> <INCHI_KEY>
NITYDPDXAAFEIT-UHFFFAOYSA-N

> <FORMULA>
C20H28N4O4

> <MOLECULAR_WEIGHT>
388.468

> <EXACT_MASS>
388.211055398

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.190466878058956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-hydroxy-N-[2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.1458382116666672

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.867882233640398

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899378355106725

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1647613720785492

> <JCHEM_POLAR_SURFACE_AREA>
123.32

> <JCHEM_REFRACTIVITY>
105.17070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-hydroxy-N-[2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253401
     RDKit          3D
Ilomastat
 56 57  0  0  0  0  0  0  0  0999 V2000
    2.9839   -3.5055    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -2.2124    0.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -1.6718    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -2.3432    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -0.3688    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    0.7215    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    0.6693    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.2296    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    0.3401    1.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    0.8462    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497    1.1301   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    1.6448   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    1.8474   -2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    1.5773   -1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    1.0614   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -0.2335    0.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -0.0671   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -0.0332   -1.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    0.0664   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    1.2806    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    2.5176   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    2.4140   -1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    3.8142    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    4.9341   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.2145    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -1.2427    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -2.6026    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -1.1770   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -3.3223    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -4.1575    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -4.0083    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.7050   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338   -0.2896   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    1.7223    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    0.5807    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -0.1463    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    0.0933    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    0.9605   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    1.8658   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    2.2532   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.7304   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.2663    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    0.1546   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    1.2782    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541    1.3270    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    3.8743    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    5.7015   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700   -1.4010    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -2.0485   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481   -0.4747    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -2.6667    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -3.3760    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -2.5796    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6881   -1.2301   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758   -0.2283   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224   -2.0642   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 15  7  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  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      17.488 -10.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.992  -8.984   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.504  -8.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.984  -7.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.488  -6.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.479  -5.201   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.967  -5.492   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.463  -6.947   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      13.959  -4.327   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      12.447  -4.619   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      19.000  -6.074   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.504  -4.619   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      20.008  -7.238   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      21.520  -6.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.528  -8.111   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.041  -7.820   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.694  -6.425   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      26.222  -6.616   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      26.513  -8.128   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.832  -8.924   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.802 -10.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.454 -11.208   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.135 -10.412   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.165  -8.872   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.024  -5.492   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.537  -5.201   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      21.016  -4.327   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      21.520  -2.872   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   16                                                  
CONECT   25   14   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0253401
HETATM    1  C1  UNL     1       2.984  -3.505   1.076  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.604  -2.212   0.508  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.313  -1.672   0.658  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.473  -2.343   1.296  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.937  -0.369   0.092  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.625   0.722   0.898  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.088   0.669   0.905  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.908   0.230   1.952  1.00  0.00           C  
HETATM    9  N2  UNL     1       5.197   0.340   1.595  1.00  0.00           N  
HETATM   10  C7  UNL     1       5.227   0.846   0.329  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.350   1.130  -0.450  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.142   1.645  -1.721  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.846   1.847  -2.145  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.742   1.577  -1.402  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.947   1.061  -0.128  1.00  0.00           C  
HETATM   16  N3  UNL     1      -0.512  -0.233   0.272  1.00  0.00           N  
HETATM   17  C13 UNL     1      -1.388  -0.067  -0.830  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.916  -0.033  -1.986  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.848   0.066  -0.630  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.234   1.281   0.181  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.774   2.518  -0.499  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.153   2.414  -1.602  1.00  0.00           O  
HETATM   23  N4  UNL     1      -3.012   3.814   0.059  1.00  0.00           N  
HETATM   24  O4  UNL     1      -2.607   4.934  -0.537  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.316  -1.214   0.018  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.789  -1.243   0.291  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.073  -2.603   0.944  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.620  -1.177  -0.963  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.730  -3.322   1.884  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.409  -4.158   0.313  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.092  -4.008   1.513  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.318  -1.705  -0.031  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.134  -0.290  -0.988  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.285   1.722   0.541  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.279   0.581   1.958  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.578  -0.146   2.913  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.039   0.093   2.159  1.00  0.00           H  
HETATM   38  H10 UNL     1       7.352   0.961  -0.091  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.009   1.866  -2.327  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.734   2.253  -3.151  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.723   1.730  -1.720  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.865  -0.266   1.248  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.325   0.155  -1.624  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.835   1.278   1.199  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.354   1.327   0.146  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.523   3.874   0.965  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.210   5.702  -0.399  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.770  -1.401   0.972  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.080  -2.049  -0.671  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.148  -0.475   0.975  1.00  0.00           H  
HETATM   51  H23 UNL     1      -6.132  -2.667   1.189  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.727  -3.376   0.243  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.468  -2.580   1.891  1.00  0.00           H  
HETATM   54  H26 UNL     1      -6.688  -1.230  -0.659  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.376  -0.228  -1.480  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.322  -2.064  -1.595  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32
CONECT    3    4    4    5
CONECT    5    6   16   33
CONECT    6    7   34   35
CONECT    7    8    8   15
CONECT    8    9   36
CONECT    9   10   37
CONECT   10   11   11   15
CONECT   11   12   38
CONECT   12   13   13   39
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   16   17   42
CONECT   17   18   18   19
CONECT   19   20   25   43
CONECT   20   21   44   45
CONECT   21   22   22   23
CONECT   23   24   46
CONECT   24   47
CONECT   25   26   48   49
CONECT   26   27   28   50
CONECT   27   51   52   53
CONECT   28   54   55   56
END

HMDB0253401
     RDKit          3D
Ilomastat
 56 57  0  0  0  0  0  0  0  0999 V2000
    2.9839   -3.5055    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -2.2124    0.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -1.6718    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -2.3432    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -0.3688    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    0.7215    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    0.6693    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.2296    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    0.3401    1.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    0.8462    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497    1.1301   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    1.6448   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    1.8474   -2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    1.5773   -1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    1.0614   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -0.2335    0.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -0.0671   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -0.0332   -1.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    0.0664   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    1.2806    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    2.5176   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    2.4140   -1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    3.8142    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    4.9341   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.2145    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -1.2427    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -2.6026    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -1.1770   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -3.3223    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -4.1575    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -4.0083    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.7050   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338   -0.2896   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    1.7223    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    0.5807    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -0.1463    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    0.0933    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    0.9605   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    1.8658   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    2.2532   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.7304   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.2663    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    0.1546   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    1.2782    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541    1.3270    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    3.8743    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    5.7015   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700   -1.4010    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -2.0485   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481   -0.4747    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -2.6667    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -3.3760    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -2.5796    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6881   -1.2301   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758   -0.2283   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224   -2.0642   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 15  7  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈N₄O₄

Average Molecular Weight

388.468

Monoisotopic Molecular Weight

388.211055398

IUPAC Name

N'-hydroxy-N-[2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

Traditional Name

N'-hydroxy-N-[2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)succinamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC(C)C)CC(=O)NO

InChI Identifier

InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)

InChI Key

NITYDPDXAAFEIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
3-alkylindole
Indole
Indole or derivatives
Fatty amide
N-acyl-amine
Substituted pyrrole
Benzenoid
Fatty acyl
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Hydroxamic acid
Carboxamide group
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	1.23	ALOGPS
logP	1.15	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	123.32 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105.17 m³·mol⁻¹	ChemAxon
Polarizability	41.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	217.186	30932474
DeepCCS	[M+Na]+	192.413	30932474
AllCCS	[M+H]+	194.4	32859911
AllCCS	[M+H-H2O]+	192.0	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.2	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	193.1	32859911
AllCCS	[M+HCOO]-	194.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ilomastat	CNC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC(C)C)CC(=O)NO	4531.6	Standard polar	33892256
Ilomastat	CNC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC(C)C)CC(=O)NO	2553.5	Standard non polar	33892256
Ilomastat	CNC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC(C)C)CC(=O)NO	3492.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ilomastat,1TMS,isomer #1	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C	3498.2	Semi standard non polar	33892256
Ilomastat,1TMS,isomer #1	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C	3270.7	Standard non polar	33892256
Ilomastat,1TMS,isomer #1	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C	4632.6	Standard polar	33892256
Ilomastat,1TMS,isomer #2	CNC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)NO)CC(C)C	3386.0	Semi standard non polar	33892256
Ilomastat,1TMS,isomer #2	CNC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)NO)CC(C)C	3244.4	Standard non polar	33892256
Ilomastat,1TMS,isomer #2	CNC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)NO)CC(C)C	4708.7	Standard polar	33892256
Ilomastat,1TMS,isomer #3	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)NO)CC(C)C)[Si](C)(C)C	3367.0	Semi standard non polar	33892256
Ilomastat,1TMS,isomer #3	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)NO)CC(C)C)[Si](C)(C)C	3194.6	Standard non polar	33892256
Ilomastat,1TMS,isomer #3	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)NO)CC(C)C)[Si](C)(C)C	4700.0	Standard polar	33892256
Ilomastat,1TMS,isomer #4	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)N(O)[Si](C)(C)C)CC(C)C	3334.3	Semi standard non polar	33892256
Ilomastat,1TMS,isomer #4	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)N(O)[Si](C)(C)C)CC(C)C	3252.8	Standard non polar	33892256
Ilomastat,1TMS,isomer #4	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)N(O)[Si](C)(C)C)CC(C)C	4862.9	Standard polar	33892256
Ilomastat,2TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C	3407.7	Semi standard non polar	33892256
Ilomastat,2TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C	3345.2	Standard non polar	33892256
Ilomastat,2TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C	4416.1	Standard polar	33892256
Ilomastat,2TMS,isomer #2	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	3415.3	Semi standard non polar	33892256
Ilomastat,2TMS,isomer #2	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	3291.1	Standard non polar	33892256
Ilomastat,2TMS,isomer #2	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	4258.9	Standard polar	33892256
Ilomastat,2TMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C	3434.8	Semi standard non polar	33892256
Ilomastat,2TMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C	3320.2	Standard non polar	33892256
Ilomastat,2TMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C	4256.8	Standard polar	33892256
Ilomastat,2TMS,isomer #4	CNC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)NO)CC(C)C)[Si](C)(C)C	3323.3	Semi standard non polar	33892256
Ilomastat,2TMS,isomer #4	CNC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)NO)CC(C)C)[Si](C)(C)C	3239.7	Standard non polar	33892256
Ilomastat,2TMS,isomer #4	CNC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)NO)CC(C)C)[Si](C)(C)C	4297.0	Standard polar	33892256
Ilomastat,2TMS,isomer #5	CNC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)N(O)[Si](C)(C)C)CC(C)C	3293.9	Semi standard non polar	33892256
Ilomastat,2TMS,isomer #5	CNC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)N(O)[Si](C)(C)C)CC(C)C	3297.1	Standard non polar	33892256
Ilomastat,2TMS,isomer #5	CNC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)N(O)[Si](C)(C)C)CC(C)C	4470.0	Standard polar	33892256
Ilomastat,2TMS,isomer #6	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)N(O)[Si](C)(C)C)CC(C)C)[Si](C)(C)C	3310.5	Semi standard non polar	33892256
Ilomastat,2TMS,isomer #6	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)N(O)[Si](C)(C)C)CC(C)C)[Si](C)(C)C	3283.0	Standard non polar	33892256
Ilomastat,2TMS,isomer #6	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)N(O)[Si](C)(C)C)CC(C)C)[Si](C)(C)C	4456.7	Standard polar	33892256
Ilomastat,3TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	3384.0	Semi standard non polar	33892256
Ilomastat,3TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	3370.9	Standard non polar	33892256
Ilomastat,3TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	4151.5	Standard polar	33892256
Ilomastat,3TMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C	3355.4	Semi standard non polar	33892256
Ilomastat,3TMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C	3375.2	Standard non polar	33892256
Ilomastat,3TMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C	4159.5	Standard polar	33892256
Ilomastat,3TMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	3385.2	Semi standard non polar	33892256
Ilomastat,3TMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	3330.7	Standard non polar	33892256
Ilomastat,3TMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	4002.0	Standard polar	33892256
Ilomastat,3TMS,isomer #4	CNC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)N(O)[Si](C)(C)C)CC(C)C)[Si](C)(C)C	3287.2	Semi standard non polar	33892256
Ilomastat,3TMS,isomer #4	CNC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)N(O)[Si](C)(C)C)CC(C)C)[Si](C)(C)C	3317.9	Standard non polar	33892256
Ilomastat,3TMS,isomer #4	CNC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)N(O)[Si](C)(C)C)CC(C)C)[Si](C)(C)C	4185.6	Standard polar	33892256
Ilomastat,4TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	3376.1	Semi standard non polar	33892256
Ilomastat,4TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	3422.6	Standard non polar	33892256
Ilomastat,4TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C	3976.0	Standard polar	33892256
Ilomastat,1TBDMS,isomer #1	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C	3759.8	Semi standard non polar	33892256
Ilomastat,1TBDMS,isomer #1	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C	3472.3	Standard non polar	33892256
Ilomastat,1TBDMS,isomer #1	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C	4624.1	Standard polar	33892256
Ilomastat,1TBDMS,isomer #2	CNC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)NO)CC(C)C	3603.5	Semi standard non polar	33892256
Ilomastat,1TBDMS,isomer #2	CNC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)NO)CC(C)C	3423.6	Standard non polar	33892256
Ilomastat,1TBDMS,isomer #2	CNC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)NO)CC(C)C	4664.6	Standard polar	33892256
Ilomastat,1TBDMS,isomer #3	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)NO)CC(C)C)[Si](C)(C)C(C)(C)C	3638.7	Semi standard non polar	33892256
Ilomastat,1TBDMS,isomer #3	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)NO)CC(C)C)[Si](C)(C)C(C)(C)C	3414.5	Standard non polar	33892256
Ilomastat,1TBDMS,isomer #3	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)NO)CC(C)C)[Si](C)(C)C(C)(C)C	4629.7	Standard polar	33892256
Ilomastat,1TBDMS,isomer #4	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC(C)C	3611.0	Semi standard non polar	33892256
Ilomastat,1TBDMS,isomer #4	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC(C)C	3457.7	Standard non polar	33892256
Ilomastat,1TBDMS,isomer #4	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC(C)C	4763.2	Standard polar	33892256
Ilomastat,2TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C	3928.4	Semi standard non polar	33892256
Ilomastat,2TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C	3719.7	Standard non polar	33892256
Ilomastat,2TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C	4447.1	Standard polar	33892256
Ilomastat,2TBDMS,isomer #2	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3974.7	Semi standard non polar	33892256
Ilomastat,2TBDMS,isomer #2	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3689.9	Standard non polar	33892256
Ilomastat,2TBDMS,isomer #2	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4323.9	Standard polar	33892256
Ilomastat,2TBDMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C	3916.7	Semi standard non polar	33892256
Ilomastat,2TBDMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C	3678.9	Standard non polar	33892256
Ilomastat,2TBDMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C	4315.6	Standard polar	33892256
Ilomastat,2TBDMS,isomer #4	CNC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)NO)CC(C)C)[Si](C)(C)C(C)(C)C	3784.2	Semi standard non polar	33892256
Ilomastat,2TBDMS,isomer #4	CNC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)NO)CC(C)C)[Si](C)(C)C(C)(C)C	3617.1	Standard non polar	33892256
Ilomastat,2TBDMS,isomer #4	CNC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)NO)CC(C)C)[Si](C)(C)C(C)(C)C	4312.6	Standard polar	33892256
Ilomastat,2TBDMS,isomer #5	CNC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC(C)C	3762.8	Semi standard non polar	33892256
Ilomastat,2TBDMS,isomer #5	CNC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC(C)C	3644.8	Standard non polar	33892256
Ilomastat,2TBDMS,isomer #5	CNC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC(C)C	4460.5	Standard polar	33892256
Ilomastat,2TBDMS,isomer #6	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC(C)C)[Si](C)(C)C(C)(C)C	3819.3	Semi standard non polar	33892256
Ilomastat,2TBDMS,isomer #6	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC(C)C)[Si](C)(C)C(C)(C)C	3668.6	Standard non polar	33892256
Ilomastat,2TBDMS,isomer #6	CNC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC(C)C)[Si](C)(C)C(C)(C)C	4441.8	Standard polar	33892256
Ilomastat,3TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4126.5	Semi standard non polar	33892256
Ilomastat,3TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3923.1	Standard non polar	33892256
Ilomastat,3TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4282.2	Standard polar	33892256
Ilomastat,3TBDMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C	4061.0	Semi standard non polar	33892256
Ilomastat,3TBDMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C	3889.0	Standard non polar	33892256
Ilomastat,3TBDMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C	4279.2	Standard polar	33892256
Ilomastat,3TBDMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4094.8	Semi standard non polar	33892256
Ilomastat,3TBDMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3873.3	Standard non polar	33892256
Ilomastat,3TBDMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4146.0	Standard polar	33892256
Ilomastat,3TBDMS,isomer #4	CNC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC(C)C)[Si](C)(C)C(C)(C)C	3973.8	Semi standard non polar	33892256
Ilomastat,3TBDMS,isomer #4	CNC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC(C)C)[Si](C)(C)C(C)(C)C	3842.4	Standard non polar	33892256
Ilomastat,3TBDMS,isomer #4	CNC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC(=O)N(O)[Si](C)(C)C(C)(C)C)CC(C)C)[Si](C)(C)C(C)(C)C	4271.4	Standard polar	33892256
Ilomastat,4TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4246.1	Semi standard non polar	33892256
Ilomastat,4TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4084.0	Standard non polar	33892256
Ilomastat,4TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4154.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ilomastat GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-6729000000-65da5fe107f6328e0936	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ilomastat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilomastat 10V, Positive-QTOF	splash10-000i-0109000000-82dfdad4962e9c36a8e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilomastat 20V, Positive-QTOF	splash10-0kgx-1794000000-e82f828618425c2f4f51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilomastat 40V, Positive-QTOF	splash10-0apm-3920000000-855aacf1e9a53adc5e66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilomastat 10V, Negative-QTOF	splash10-000i-0029000000-93190e9130985f32ac15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilomastat 20V, Negative-QTOF	splash10-054x-8559000000-fb42436264884dd532f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilomastat 40V, Negative-QTOF	splash10-052f-8900000000-976a54d04afaa3a7b90e	2021-10-12	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

3378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ilomastat

METLIN ID

Not Available

PubChem Compound

3498

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 Ilomastat (HMDB0253401)

MOL for HMDB0253401 (Ilomastat)

3D MOL for HMDB0253401 (Ilomastat)

3D SDF for HMDB0253401 (Ilomastat)

3D-SDF for HMDB0253401 (Ilomastat)

PDB for HMDB0253401 (Ilomastat)

3D PDB for HMDB0253401 (Ilomastat)

SMILES for HMDB0253401 (Ilomastat)

INCHI for HMDB0253401 (Ilomastat)

Structure for HMDB0253401 (Ilomastat)

3D Structure for HMDB0253401 (Ilomastat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra