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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:11:31 UTC

Update Date

2021-09-26 22:59:12 UTC

HMDB ID

HMDB0248745

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Avizafone

Description

Avizafone belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a significant number of articles have been published on Avizafone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Avizafone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Avizafone 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

  Mrv1652309112104112D          

 30 31  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END

HMDB0248745
     RDKit          3D
Avizafone
 57 58  0  0  0  0  0  0  0  0999 V2000
   -1.9121    2.0278    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.6306    0.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    0.2585   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.9518   -0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.2863   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.6468   -1.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.2189   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.4427    0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -0.8919   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.5301   -2.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -0.3634   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468   -1.0094   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079   -0.5616   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498   -0.7878    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   -0.1482    2.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -0.4054    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -1.2553    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -2.2485    2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682   -2.4048    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -3.6581    1.9848 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -1.5677    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -0.5726    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    0.2977   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    0.6843   -1.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569    0.7343   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    0.7401   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    1.1570   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8623    1.5745   -1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8519    1.5658   -2.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    1.1619   -2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    2.6281    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    2.2920    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    2.3239    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    1.9272   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    1.9643    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    0.8181   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -1.9813   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -0.7915   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    0.4640   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    0.7410   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -0.6621    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850   -0.7131   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115   -2.1119   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2405   -1.1535   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363    0.4882   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5233   -1.8762    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518   -0.4065    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376   -0.2853    3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.8330    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -1.1214    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -2.9085    3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -1.7255   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560    0.4244    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3113    1.1481    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8692    1.8965   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976    1.8946   -3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    1.1460   -3.2780 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
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 22 16  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 21 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
M  END

  Mrv1652309112104112D          

 30 31  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248745

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C(=O)CNC(=O)C(N)CCCCN)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)

> <INCHI_KEY>
LTKOVYBBGBGKTA-UHFFFAOYSA-N

> <FORMULA>
C22H27ClN4O3

> <MOLECULAR_WEIGHT>
430.93

> <EXACT_MASS>
430.1771684

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.824988074029676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-N-{[(2-benzoyl-4-chlorophenyl)(methyl)carbamoyl]methyl}hexanamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5458704373333338

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.602160074011078

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.288469536209565

> <JCHEM_PKA_STRONGEST_BASIC>
10.20245143448369

> <JCHEM_POLAR_SURFACE_AREA>
118.52

> <JCHEM_REFRACTIVITY>
117.38649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diamino-N-{[(2-benzoyl-4-chlorophenyl)(methyl)carbamoyl]methyl}hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248745
     RDKit          3D
Avizafone
 57 58  0  0  0  0  0  0  0  0999 V2000
   -1.9121    2.0278    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.6306    0.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    0.2585   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.9518   -0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.2863   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.6468   -1.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.2189   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.4427    0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -0.8919   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.5301   -2.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -0.3634   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468   -1.0094   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079   -0.5616   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498   -0.7878    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   -0.1482    2.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -0.4054    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -1.2553    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -2.2485    2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682   -2.4048    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -3.6581    1.9848 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -1.5677    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -0.5726    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    0.2977   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    0.6843   -1.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569    0.7343   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    0.7401   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    1.1570   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8623    1.5745   -1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8519    1.5658   -2.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    1.1619   -2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    2.6281    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    2.2920    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    2.3239    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    1.9272   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    1.9643    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    0.8181   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -1.9813   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -0.7915   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    0.4640   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    0.7410   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -0.6621    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850   -0.7131   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115   -2.1119   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2405   -1.1535   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363    0.4882   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5233   -1.8762    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518   -0.4065    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376   -0.2853    3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.8330    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -1.1214    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -2.9085    3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -1.7255   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560    0.4244    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3113    1.1481    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8692    1.8965   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976    1.8946   -3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    1.1460   -3.2780 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
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 22 16  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 21 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  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      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000  -6.160   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       0.000  -0.000   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      13.337  -6.160   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       6.668  -8.470   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   24                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0248745
HETATM    1  C1  UNL     1      -1.912   2.028   0.700  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.642   0.631   0.511  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.408   0.259  -0.115  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.116  -0.952  -0.287  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.555   1.286  -0.577  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.703   0.647  -1.164  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.490  -0.219  -0.385  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.208  -0.443   0.821  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.674  -0.892  -0.964  1.00  0.00           C  
HETATM   10  N3  UNL     1       3.777  -0.530  -2.372  1.00  0.00           N  
HETATM   11  C6  UNL     1       4.893  -0.363  -0.209  1.00  0.00           C  
HETATM   12  C7  UNL     1       6.147  -1.009  -0.746  1.00  0.00           C  
HETATM   13  C8  UNL     1       7.408  -0.562  -0.107  1.00  0.00           C  
HETATM   14  C9  UNL     1       7.550  -0.788   1.353  1.00  0.00           C  
HETATM   15  N4  UNL     1       6.588  -0.148   2.188  1.00  0.00           N  
HETATM   16  C10 UNL     1      -2.527  -0.405   0.912  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.304  -1.255   1.975  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.211  -2.248   2.313  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.368  -2.405   1.580  1.00  0.00           C  
HETATM   20 CL1  UNL     1      -5.547  -3.658   1.985  1.00  0.00          CL  
HETATM   21  C14 UNL     1      -4.608  -1.568   0.517  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.691  -0.573   0.185  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.922   0.298  -0.938  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.963   0.684  -1.635  1.00  0.00           O  
HETATM   25  C17 UNL     1      -5.257   0.734  -1.272  1.00  0.00           C  
HETATM   26  C18 UNL     1      -6.265   0.740  -0.333  1.00  0.00           C  
HETATM   27  C19 UNL     1      -7.549   1.157  -0.677  1.00  0.00           C  
HETATM   28  C20 UNL     1      -7.862   1.574  -1.945  1.00  0.00           C  
HETATM   29  C21 UNL     1      -6.852   1.566  -2.872  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.595   1.162  -2.554  1.00  0.00           C  
HETATM   31  H1  UNL     1      -1.249   2.628   0.057  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.982   2.292   0.587  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.671   2.324   1.759  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.084   1.927  -1.369  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.864   1.964   0.252  1.00  0.00           H  
HETATM   36  H6  UNL     1       1.965   0.818  -2.174  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.639  -1.981  -0.857  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.959  -0.791  -2.928  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.086   0.464  -2.473  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.939   0.741  -0.247  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.767  -0.662   0.846  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.185  -0.713  -1.836  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.011  -2.112  -0.750  1.00  0.00           H  
HETATM   44  H14 UNL     1       8.241  -1.153  -0.595  1.00  0.00           H  
HETATM   45  H15 UNL     1       7.636   0.488  -0.398  1.00  0.00           H  
HETATM   46  H16 UNL     1       7.523  -1.876   1.577  1.00  0.00           H  
HETATM   47  H17 UNL     1       8.552  -0.407   1.650  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.738  -0.285   3.194  1.00  0.00           H  
HETATM   49  H19 UNL     1       6.365   0.833   1.922  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.381  -1.121   2.551  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.040  -2.909   3.138  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.521  -1.726  -0.047  1.00  0.00           H  
HETATM   53  H23 UNL     1      -6.056   0.424   0.696  1.00  0.00           H  
HETATM   54  H24 UNL     1      -8.311   1.148   0.079  1.00  0.00           H  
HETATM   55  H25 UNL     1      -8.869   1.896  -2.192  1.00  0.00           H  
HETATM   56  H26 UNL     1      -7.098   1.895  -3.873  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.770   1.146  -3.278  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   16
CONECT    3    4    4    5
CONECT    5    6   34   35
CONECT    6    7   36
CONECT    7    8    8    9
CONECT    9   10   11   37
CONECT   10   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   48   49
CONECT   16   17   17   22
CONECT   17   18   50
CONECT   18   19   19   51
CONECT   19   20   21
CONECT   21   22   22   52
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   30
CONECT   26   27   53
CONECT   27   28   28   54
CONECT   28   29   55
CONECT   29   30   30   56
CONECT   30   57
END

HMDB0248745
     RDKit          3D
Avizafone
 57 58  0  0  0  0  0  0  0  0999 V2000
   -1.9121    2.0278    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.6306    0.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    0.2585   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.9518   -0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.2863   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.6468   -1.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.2189   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.4427    0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -0.8919   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.5301   -2.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -0.3634   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468   -1.0094   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079   -0.5616   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498   -0.7878    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   -0.1482    2.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -0.4054    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -1.2553    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -2.2485    2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682   -2.4048    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -3.6581    1.9848 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -1.5677    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -0.5726    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    0.2977   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    0.6843   -1.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569    0.7343   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    0.7401   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    1.1570   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8623    1.5745   -1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8519    1.5658   -2.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    1.1619   -2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    2.6281    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    2.2920    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    2.3239    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    1.9272   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    1.9643    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    0.8181   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -1.9813   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -0.7915   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    0.4640   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    0.7410   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -0.6621    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850   -0.7131   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115   -2.1119   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2405   -1.1535   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363    0.4882   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5233   -1.8762    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518   -0.4065    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376   -0.2853    3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.8330    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -1.1214    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -2.9085    3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -1.7255   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560    0.4244    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3113    1.1481    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8692    1.8965   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976    1.8946   -3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    1.1460   -3.2780 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
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 22 16  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 21 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇ClN₄O₃

Average Molecular Weight

430.93

Monoisotopic Molecular Weight

430.1771684

IUPAC Name

2,6-diamino-N-{[(2-benzoyl-4-chlorophenyl)(methyl)carbamoyl]methyl}hexanamide

Traditional Name

2,6-diamino-N-{[(2-benzoyl-4-chlorophenyl)(methyl)carbamoyl]methyl}hexanamide

CAS Registry Number

Not Available

SMILES

CN(C(=O)CNC(=O)C(N)CCCCN)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)

InChI Key

LTKOVYBBGBGKTA-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Benzophenone
Aryl-phenylketone
Diphenylmethane
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Anilide
Benzoyl
Aryl ketone
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Fatty amide
N-acyl-amine
Fatty acyl
Vinylogous amide
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Ketone
Carboxamide group
Amino acid or derivatives
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.72	ALOGPS
logP	1.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.39 m³·mol⁻¹	ChemAxon
Polarizability	45.82 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+H]+	199.768	30932474
DeepCCS	[M-H]-	197.41	30932474
DeepCCS	[M-2H]-	231.562	30932474
DeepCCS	[M+Na]+	207.478	30932474
AllCCS	[M+H]+	199.8	32859911
AllCCS	[M+H-H2O]+	197.8	32859911
AllCCS	[M+NH4]+	201.7	32859911
AllCCS	[M+Na]+	202.2	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	196.8	32859911
AllCCS	[M+HCOO]-	198.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avizafone	CN(C(=O)CNC(=O)C(N)CCCCN)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1	4668.3	Standard polar	33892256
Avizafone	CN(C(=O)CNC(=O)C(N)CCCCN)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1	3045.4	Standard non polar	33892256
Avizafone	CN(C(=O)CNC(=O)C(N)CCCCN)C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1	3754.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avizafone,1TMS,isomer #1	CN(C(=O)CNC(=O)C(CCCCN)N[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3616.6	Semi standard non polar	33892256
Avizafone,1TMS,isomer #1	CN(C(=O)CNC(=O)C(CCCCN)N[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3296.1	Standard non polar	33892256
Avizafone,1TMS,isomer #1	CN(C(=O)CNC(=O)C(CCCCN)N[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	5244.3	Standard polar	33892256
Avizafone,1TMS,isomer #2	CN(C(=O)CNC(=O)C(N)CCCCN[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3692.9	Semi standard non polar	33892256
Avizafone,1TMS,isomer #2	CN(C(=O)CNC(=O)C(N)CCCCN[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3392.8	Standard non polar	33892256
Avizafone,1TMS,isomer #2	CN(C(=O)CNC(=O)C(N)CCCCN[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	5459.6	Standard polar	33892256
Avizafone,1TMS,isomer #3	CN(C(=O)CN(C(=O)C(N)CCCCN)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3522.4	Semi standard non polar	33892256
Avizafone,1TMS,isomer #3	CN(C(=O)CN(C(=O)C(N)CCCCN)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3240.0	Standard non polar	33892256
Avizafone,1TMS,isomer #3	CN(C(=O)CN(C(=O)C(N)CCCCN)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	5608.0	Standard polar	33892256
Avizafone,2TMS,isomer #1	CN(C(=O)CNC(=O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3654.9	Semi standard non polar	33892256
Avizafone,2TMS,isomer #1	CN(C(=O)CNC(=O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3373.8	Standard non polar	33892256
Avizafone,2TMS,isomer #1	CN(C(=O)CNC(=O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4670.5	Standard polar	33892256
Avizafone,2TMS,isomer #2	CN(C(=O)CN(C(=O)C(CCCCN)N[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3500.7	Semi standard non polar	33892256
Avizafone,2TMS,isomer #2	CN(C(=O)CN(C(=O)C(CCCCN)N[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3270.2	Standard non polar	33892256
Avizafone,2TMS,isomer #2	CN(C(=O)CN(C(=O)C(CCCCN)N[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4882.7	Standard polar	33892256
Avizafone,2TMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3643.0	Semi standard non polar	33892256
Avizafone,2TMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3438.5	Standard non polar	33892256
Avizafone,2TMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4994.6	Standard polar	33892256
Avizafone,2TMS,isomer #4	CN(C(=O)CN(C(=O)C(N)CCCCN[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3577.1	Semi standard non polar	33892256
Avizafone,2TMS,isomer #4	CN(C(=O)CN(C(=O)C(N)CCCCN[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3351.1	Standard non polar	33892256
Avizafone,2TMS,isomer #4	CN(C(=O)CN(C(=O)C(N)CCCCN[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4953.4	Standard polar	33892256
Avizafone,2TMS,isomer #5	CN(C(=O)CNC(=O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3767.4	Semi standard non polar	33892256
Avizafone,2TMS,isomer #5	CN(C(=O)CNC(=O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3505.9	Standard non polar	33892256
Avizafone,2TMS,isomer #5	CN(C(=O)CNC(=O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	5265.0	Standard polar	33892256
Avizafone,3TMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3576.5	Semi standard non polar	33892256
Avizafone,3TMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3374.8	Standard non polar	33892256
Avizafone,3TMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4365.3	Standard polar	33892256
Avizafone,3TMS,isomer #2	CN(C(=O)CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3750.0	Semi standard non polar	33892256
Avizafone,3TMS,isomer #2	CN(C(=O)CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3477.9	Standard non polar	33892256
Avizafone,3TMS,isomer #2	CN(C(=O)CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4500.4	Standard polar	33892256
Avizafone,3TMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3718.1	Semi standard non polar	33892256
Avizafone,3TMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3506.5	Standard non polar	33892256
Avizafone,3TMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4444.1	Standard polar	33892256
Avizafone,3TMS,isomer #4	CN(C(=O)CN(C(=O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3653.4	Semi standard non polar	33892256
Avizafone,3TMS,isomer #4	CN(C(=O)CN(C(=O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3393.5	Standard non polar	33892256
Avizafone,3TMS,isomer #4	CN(C(=O)CN(C(=O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4683.2	Standard polar	33892256
Avizafone,3TMS,isomer #5	CN(C(=O)CN(C(=O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3710.9	Semi standard non polar	33892256
Avizafone,3TMS,isomer #5	CN(C(=O)CN(C(=O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3466.9	Standard non polar	33892256
Avizafone,3TMS,isomer #5	CN(C(=O)CN(C(=O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4799.0	Standard polar	33892256
Avizafone,4TMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3745.9	Semi standard non polar	33892256
Avizafone,4TMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3481.2	Standard non polar	33892256
Avizafone,4TMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4232.6	Standard polar	33892256
Avizafone,4TMS,isomer #2	CN(C(=O)CN(C(=O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3722.3	Semi standard non polar	33892256
Avizafone,4TMS,isomer #2	CN(C(=O)CN(C(=O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3480.3	Standard non polar	33892256
Avizafone,4TMS,isomer #2	CN(C(=O)CN(C(=O)C(CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4188.7	Standard polar	33892256
Avizafone,4TMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3889.4	Semi standard non polar	33892256
Avizafone,4TMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3602.5	Standard non polar	33892256
Avizafone,4TMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4300.1	Standard polar	33892256
Avizafone,5TMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3955.5	Semi standard non polar	33892256
Avizafone,5TMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3591.8	Standard non polar	33892256
Avizafone,5TMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4074.2	Standard polar	33892256
Avizafone,1TBDMS,isomer #1	CN(C(=O)CNC(=O)C(CCCCN)N[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3819.1	Semi standard non polar	33892256
Avizafone,1TBDMS,isomer #1	CN(C(=O)CNC(=O)C(CCCCN)N[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3514.8	Standard non polar	33892256
Avizafone,1TBDMS,isomer #1	CN(C(=O)CNC(=O)C(CCCCN)N[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	5192.9	Standard polar	33892256
Avizafone,1TBDMS,isomer #2	CN(C(=O)CNC(=O)C(N)CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3923.0	Semi standard non polar	33892256
Avizafone,1TBDMS,isomer #2	CN(C(=O)CNC(=O)C(N)CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3572.0	Standard non polar	33892256
Avizafone,1TBDMS,isomer #2	CN(C(=O)CNC(=O)C(N)CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	5412.0	Standard polar	33892256
Avizafone,1TBDMS,isomer #3	CN(C(=O)CN(C(=O)C(N)CCCCN)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3811.8	Semi standard non polar	33892256
Avizafone,1TBDMS,isomer #3	CN(C(=O)CN(C(=O)C(N)CCCCN)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3439.3	Standard non polar	33892256
Avizafone,1TBDMS,isomer #3	CN(C(=O)CN(C(=O)C(N)CCCCN)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	5552.8	Standard polar	33892256
Avizafone,2TBDMS,isomer #1	CN(C(=O)CNC(=O)C(CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4105.3	Semi standard non polar	33892256
Avizafone,2TBDMS,isomer #1	CN(C(=O)CNC(=O)C(CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3749.3	Standard non polar	33892256
Avizafone,2TBDMS,isomer #1	CN(C(=O)CNC(=O)C(CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4688.5	Standard polar	33892256
Avizafone,2TBDMS,isomer #2	CN(C(=O)CN(C(=O)C(CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3985.0	Semi standard non polar	33892256
Avizafone,2TBDMS,isomer #2	CN(C(=O)CN(C(=O)C(CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3656.3	Standard non polar	33892256
Avizafone,2TBDMS,isomer #2	CN(C(=O)CN(C(=O)C(CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4867.6	Standard polar	33892256
Avizafone,2TBDMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4095.9	Semi standard non polar	33892256
Avizafone,2TBDMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3788.3	Standard non polar	33892256
Avizafone,2TBDMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4901.6	Standard polar	33892256
Avizafone,2TBDMS,isomer #4	CN(C(=O)CN(C(=O)C(N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4065.0	Semi standard non polar	33892256
Avizafone,2TBDMS,isomer #4	CN(C(=O)CN(C(=O)C(N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3707.0	Standard non polar	33892256
Avizafone,2TBDMS,isomer #4	CN(C(=O)CN(C(=O)C(N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4946.7	Standard polar	33892256
Avizafone,2TBDMS,isomer #5	CN(C(=O)CNC(=O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4255.1	Semi standard non polar	33892256
Avizafone,2TBDMS,isomer #5	CN(C(=O)CNC(=O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3827.4	Standard non polar	33892256
Avizafone,2TBDMS,isomer #5	CN(C(=O)CNC(=O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	5132.3	Standard polar	33892256
Avizafone,3TBDMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4234.9	Semi standard non polar	33892256
Avizafone,3TBDMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3899.9	Standard non polar	33892256
Avizafone,3TBDMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4513.8	Standard polar	33892256
Avizafone,3TBDMS,isomer #2	CN(C(=O)CNC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4392.1	Semi standard non polar	33892256
Avizafone,3TBDMS,isomer #2	CN(C(=O)CNC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3979.0	Standard non polar	33892256
Avizafone,3TBDMS,isomer #2	CN(C(=O)CNC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4568.7	Standard polar	33892256
Avizafone,3TBDMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4391.4	Semi standard non polar	33892256
Avizafone,3TBDMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4002.5	Standard non polar	33892256
Avizafone,3TBDMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4520.8	Standard polar	33892256
Avizafone,3TBDMS,isomer #4	CN(C(=O)CN(C(=O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4318.9	Semi standard non polar	33892256
Avizafone,3TBDMS,isomer #4	CN(C(=O)CN(C(=O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3897.5	Standard non polar	33892256
Avizafone,3TBDMS,isomer #4	CN(C(=O)CN(C(=O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4710.2	Standard polar	33892256
Avizafone,3TBDMS,isomer #5	CN(C(=O)CN(C(=O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4413.9	Semi standard non polar	33892256
Avizafone,3TBDMS,isomer #5	CN(C(=O)CN(C(=O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	3931.7	Standard non polar	33892256
Avizafone,3TBDMS,isomer #5	CN(C(=O)CN(C(=O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4827.3	Standard polar	33892256
Avizafone,4TBDMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4601.8	Semi standard non polar	33892256
Avizafone,4TBDMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4125.1	Standard non polar	33892256
Avizafone,4TBDMS,isomer #1	CN(C(=O)CN(C(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4398.5	Standard polar	33892256
Avizafone,4TBDMS,isomer #2	CN(C(=O)CN(C(=O)C(CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4590.0	Semi standard non polar	33892256
Avizafone,4TBDMS,isomer #2	CN(C(=O)CN(C(=O)C(CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4132.8	Standard non polar	33892256
Avizafone,4TBDMS,isomer #2	CN(C(=O)CN(C(=O)C(CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4367.9	Standard polar	33892256
Avizafone,4TBDMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4729.6	Semi standard non polar	33892256
Avizafone,4TBDMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4210.7	Standard non polar	33892256
Avizafone,4TBDMS,isomer #3	CN(C(=O)CNC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1	4400.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Avizafone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ue9-5913100000-302c5fde77c494b058d0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avizafone 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 - Avizafone 10V, Positive-QTOF	splash10-001i-0210900000-a2595ba63c541cb80a2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avizafone 20V, Positive-QTOF	splash10-0gvt-4798300000-9b782535f7972dfd6570	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avizafone 40V, Positive-QTOF	splash10-053u-9110000000-7ba5501912ccdea97db5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avizafone 10V, Negative-QTOF	splash10-004i-1000900000-54abd4ffada7f9db7e58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avizafone 20V, Negative-QTOF	splash10-01u0-9810500000-0e5beba3cd522ff74eeb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avizafone 40V, Negative-QTOF	splash10-053r-9200100000-c6db732d949a51539458	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

3688248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Avizafone

METLIN ID

Not Available

PubChem Compound

4490792

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 Avizafone (HMDB0248745)

MOL for HMDB0248745 (Avizafone)

3D MOL for HMDB0248745 (Avizafone)

3D SDF for HMDB0248745 (Avizafone)

3D-SDF for HMDB0248745 (Avizafone)

PDB for HMDB0248745 (Avizafone)

3D PDB for HMDB0248745 (Avizafone)

SMILES for HMDB0248745 (Avizafone)

INCHI for HMDB0248745 (Avizafone)

Structure for HMDB0248745 (Avizafone)

3D Structure for HMDB0248745 (Avizafone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra