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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:33:14 UTC

Update Date

2022-11-23 22:29:20 UTC

HMDB ID

HMDB0259117

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trelagliptin

Description

Trelagliptin belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. Based on a literature review a significant number of articles have been published on Trelagliptin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trelagliptin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trelagliptin 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

  Mrv1652309112123332D          

 26 28  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
   -2.1434   -2.8875    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
   -2.8579   -1.6500    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  3  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0259117
     RDKit          3D
TRELAGLIPTIN
 46 48  0  0  0  0  0  0  0  0999 V2000
    1.5778    4.8707    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    3.6509    0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    3.7112    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    4.8148    1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    2.5786    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.3823   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    0.3047   -0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.1038    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -1.3659    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -2.4066    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -1.8996   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -2.6813   -2.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -0.4630   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.3588   -0.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    0.1848   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -0.7243   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -0.9123    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -1.7747    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -1.9443    3.2834 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -2.4724    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -2.2837    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.4343   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -1.2325   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -1.0771   -3.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    2.5094   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    2.5027   -0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    4.8601   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    5.0025    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    5.7734    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    2.6745    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    0.7044    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -0.0085    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -1.8035    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561   -1.1901    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -3.0088   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -3.1864    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.0775   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -2.7397   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -3.5291   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -0.4101   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.0487   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -0.3388   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    0.5620   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -0.3648    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -3.1463    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -2.8178   -0.2104 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  3  0
 14 25  1  0
 25 26  2  0
 25  2  1  0
 13  7  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
M  END

  Mrv1652309112123332D          

 26 28  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
   -2.1434   -2.8875    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
   -2.8579   -1.6500    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  3  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259117

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)C=C(N2CCCC(N)C2)N(CC2=C(C=CC(F)=C2)C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3

> <INCHI_KEY>
IWYJYHUNXVAVAA-UHFFFAOYSA-N

> <FORMULA>
C18H20FN5O2

> <MOLECULAR_WEIGHT>
357.389

> <EXACT_MASS>
357.160103067

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.62628408038823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]methyl}-4-fluorobenzonitrile

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.298342088666667

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.465537846035234

> <JCHEM_POLAR_SURFACE_AREA>
93.66999999999999

> <JCHEM_REFRACTIVITY>
104.47959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl}-4-fluorobenzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259117
     RDKit          3D
TRELAGLIPTIN
 46 48  0  0  0  0  0  0  0  0999 V2000
    1.5778    4.8707    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    3.6509    0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    3.7112    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    4.8148    1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    2.5786    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.3823   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    0.3047   -0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.1038    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -1.3659    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -2.4066    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -1.8996   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -2.6813   -2.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -0.4630   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.3588   -0.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    0.1848   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -0.7243   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -0.9123    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -1.7747    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -1.9443    3.2834 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -2.4724    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -2.2837    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.4343   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -1.2325   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -1.0771   -3.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    2.5094   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    2.5027   -0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    4.8601   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    5.0025    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    5.7734    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    2.6745    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    0.7044    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -0.0085    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -1.8035    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561   -1.1901    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -3.0088   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -3.1864    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.0775   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -2.7397   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -3.5291   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -0.4101   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.0487   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -0.3388   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    0.5620   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -0.3648    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -3.1463    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -2.8178   -0.2104 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  3  0
 14 25  1  0
 25 26  2  0
 25  2  1  0
 13  7  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   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      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0      -4.001  -0.770   0.000  0.00  0.00           F+0
HETATM   18  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.001  -8.470   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15                                                            
CONECT   18   12   19                                                       
CONECT   19   18                                                            
CONECT   20    6   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0259117
HETATM    1  C1  UNL     1       1.578   4.871   0.196  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.783   3.651   0.114  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.477   3.711   0.548  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.930   4.815   1.017  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.249   2.579   0.478  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.746   1.382  -0.033  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.657   0.305  -0.049  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.286  -0.104   1.216  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.066  -1.366   1.114  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.556  -2.407   0.212  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.758  -1.900  -0.962  1.00  0.00           C  
HETATM   12  N3  UNL     1      -1.936  -2.681  -2.162  1.00  0.00           N  
HETATM   13  C9  UNL     1      -2.091  -0.463  -1.188  1.00  0.00           C  
HETATM   14  N4  UNL     1       0.522   1.359  -0.460  1.00  0.00           N  
HETATM   15  C10 UNL     1       1.093   0.185  -1.013  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.808  -0.724  -0.099  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.459  -0.912   1.211  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.198  -1.775   2.001  1.00  0.00           C  
HETATM   19  F1  UNL     1       1.838  -1.944   3.283  1.00  0.00           F  
HETATM   20  C14 UNL     1       3.289  -2.472   1.544  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.644  -2.284   0.217  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.925  -1.434  -0.578  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.285  -1.233  -1.966  1.00  0.00           C  
HETATM   24  N5  UNL     1       3.551  -1.077  -3.086  1.00  0.00           N  
HETATM   25  C18 UNL     1       1.239   2.509  -0.364  1.00  0.00           C  
HETATM   26  O2  UNL     1       2.449   2.503  -0.763  1.00  0.00           O  
HETATM   27  H1  UNL     1       2.286   4.860  -0.659  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.074   5.002   1.168  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.938   5.773   0.027  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.264   2.674   0.838  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.076   0.704   1.378  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.635  -0.008   2.083  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.104  -1.804   2.159  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.156  -1.190   0.871  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.411  -3.009  -0.215  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.983  -3.186   0.799  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.683  -2.077  -0.658  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.892  -2.740  -2.520  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.373  -3.529  -2.209  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.229  -0.410  -1.191  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.815  -0.049  -2.170  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.475  -0.339  -1.759  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.954   0.562  -1.696  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.611  -0.365   1.588  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.878  -3.146   2.139  1.00  0.00           H  
HETATM   46  H20 UNL     1       4.499  -2.818  -0.210  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   25
CONECT    3    4    4    5
CONECT    5    6    6   30
CONECT    6    7   14
CONECT    7    8   13
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   13   37
CONECT   12   38   39
CONECT   13   40   41
CONECT   14   15   25
CONECT   15   16   42   43
CONECT   16   17   17   22
CONECT   17   18   44
CONECT   18   19   20   20
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23
CONECT   23   24   24   24
CONECT   25   26   26
END

HMDB0259117
     RDKit          3D
TRELAGLIPTIN
 46 48  0  0  0  0  0  0  0  0999 V2000
    1.5778    4.8707    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    3.6509    0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    3.7112    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    4.8148    1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    2.5786    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.3823   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    0.3047   -0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.1038    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -1.3659    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -2.4066    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -1.8996   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -2.6813   -2.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -0.4630   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.3588   -0.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    0.1848   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -0.7243   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -0.9123    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -1.7747    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -1.9443    3.2834 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -2.4724    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -2.2837    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.4343   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -1.2325   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -1.0771   -3.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    2.5094   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    2.5027   -0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    4.8601   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    5.0025    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    5.7734    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    2.6745    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    0.7044    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -0.0085    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -1.8035    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561   -1.1901    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -3.0088   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -3.1864    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.0775   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -2.7397   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -3.5291   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -0.4101   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.0487   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -0.3388   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    0.5620   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -0.3648    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -3.1463    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -2.8178   -0.2104 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  3  0
 14 25  1  0
 25 26  2  0
 25  2  1  0
 13  7  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀FN₅O₂

Average Molecular Weight

357.389

Monoisotopic Molecular Weight

357.160103067

IUPAC Name

2-{[6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]methyl}-4-fluorobenzonitrile

Traditional Name

2-{[6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl}-4-fluorobenzonitrile

CAS Registry Number

Not Available

SMILES

CN1C(=O)C=C(N2CCCC(N)C2)N(CC2=C(C=CC(F)=C2)C#N)C1=O

InChI Identifier

InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3

InChI Key

IWYJYHUNXVAVAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzonitriles

Direct Parent

Benzonitriles

Alternative Parents

Substituents

Benzonitrile
Dialkylarylamine
3-aminopiperidine
Aminopyrimidine
Fluorobenzene
Halobenzene
Pyrimidone
Aryl fluoride
Aryl halide
Pyrimidine
Hydropyrimidine
Piperidine
Heteroaromatic compound
Vinylogous amide
Urea
Lactam
Azacycle
Organoheterocyclic compound
Carbonitrile
Nitrile
Organic oxygen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Cyanide
Organohalogen compound
Organofluoride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.83	ALOGPS
logP	1.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	9.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.48 m³·mol⁻¹	ChemAxon
Polarizability	35.63 Å³	ChemAxon
Number of Rings	3	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]+	182.689	30932474
DeepCCS	[M-H]-	180.211	30932474
DeepCCS	[M-2H]-	214.755	30932474
DeepCCS	[M+Na]+	191.045	30932474
AllCCS	[M+H]+	180.9	32859911
AllCCS	[M+H-H2O]+	178.0	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.3	32859911
AllCCS	[M-H]-	182.4	32859911
AllCCS	[M+Na-2H]-	182.3	32859911
AllCCS	[M+HCOO]-	182.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TRELAGLIPTIN	CN1C(=O)C=C(N2CCCC(N)C2)N(CC2=C(C=CC(F)=C2)C#N)C1=O	3278.1	Standard polar	33892256
TRELAGLIPTIN	CN1C(=O)C=C(N2CCCC(N)C2)N(CC2=C(C=CC(F)=C2)C#N)C1=O	3056.0	Standard non polar	33892256
TRELAGLIPTIN	CN1C(=O)C=C(N2CCCC(N)C2)N(CC2=C(C=CC(F)=C2)C#N)C1=O	2926.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
TRELAGLIPTIN,1TMS,isomer #1	CN1C(=O)C=C(N2CCCC(N[Si](C)(C)C)C2)N(CC2=CC(F)=CC=C2C#N)C1=O	3173.5	Semi standard non polar	33892256
TRELAGLIPTIN,1TMS,isomer #1	CN1C(=O)C=C(N2CCCC(N[Si](C)(C)C)C2)N(CC2=CC(F)=CC=C2C#N)C1=O	3034.9	Standard non polar	33892256
TRELAGLIPTIN,1TMS,isomer #1	CN1C(=O)C=C(N2CCCC(N[Si](C)(C)C)C2)N(CC2=CC(F)=CC=C2C#N)C1=O	4490.4	Standard polar	33892256
TRELAGLIPTIN,2TMS,isomer #1	CN1C(=O)C=C(N2CCCC(N([Si](C)(C)C)[Si](C)(C)C)C2)N(CC2=CC(F)=CC=C2C#N)C1=O	3218.9	Semi standard non polar	33892256
TRELAGLIPTIN,2TMS,isomer #1	CN1C(=O)C=C(N2CCCC(N([Si](C)(C)C)[Si](C)(C)C)C2)N(CC2=CC(F)=CC=C2C#N)C1=O	3146.2	Standard non polar	33892256
TRELAGLIPTIN,2TMS,isomer #1	CN1C(=O)C=C(N2CCCC(N([Si](C)(C)C)[Si](C)(C)C)C2)N(CC2=CC(F)=CC=C2C#N)C1=O	4212.6	Standard polar	33892256
TRELAGLIPTIN,1TBDMS,isomer #1	CN1C(=O)C=C(N2CCCC(N[Si](C)(C)C(C)(C)C)C2)N(CC2=CC(F)=CC=C2C#N)C1=O	3399.2	Semi standard non polar	33892256
TRELAGLIPTIN,1TBDMS,isomer #1	CN1C(=O)C=C(N2CCCC(N[Si](C)(C)C(C)(C)C)C2)N(CC2=CC(F)=CC=C2C#N)C1=O	3259.2	Standard non polar	33892256
TRELAGLIPTIN,1TBDMS,isomer #1	CN1C(=O)C=C(N2CCCC(N[Si](C)(C)C(C)(C)C)C2)N(CC2=CC(F)=CC=C2C#N)C1=O	4495.3	Standard polar	33892256
TRELAGLIPTIN,2TBDMS,isomer #1	CN1C(=O)C=C(N2CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2)N(CC2=CC(F)=CC=C2C#N)C1=O	3650.0	Semi standard non polar	33892256
TRELAGLIPTIN,2TBDMS,isomer #1	CN1C(=O)C=C(N2CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2)N(CC2=CC(F)=CC=C2C#N)C1=O	3557.9	Standard non polar	33892256
TRELAGLIPTIN,2TBDMS,isomer #1	CN1C(=O)C=C(N2CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2)N(CC2=CC(F)=CC=C2C#N)C1=O	4210.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Trelagliptin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-4659000000-afcf805b9ba630639516	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trelagliptin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

9535227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trelagliptin

METLIN ID

Not Available

PubChem Compound

11360300

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 Trelagliptin (HMDB0259117)

MOL for HMDB0259117 (Trelagliptin)

3D MOL for HMDB0259117 (Trelagliptin)

3D SDF for HMDB0259117 (Trelagliptin)

3D-SDF for HMDB0259117 (Trelagliptin)

PDB for HMDB0259117 (Trelagliptin)

3D PDB for HMDB0259117 (Trelagliptin)

SMILES for HMDB0259117 (Trelagliptin)

INCHI for HMDB0259117 (Trelagliptin)

Structure for HMDB0259117 (Trelagliptin)

3D Structure for HMDB0259117 (Trelagliptin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra