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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:40:52 UTC

Update Date

2021-09-26 22:58:37 UTC

HMDB ID

HMDB0248378

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anagliptin

Description

Anagliptin belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on Anagliptin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anagliptin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anagliptin 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


  Mrv1652309112103412D          

 28 30  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3738   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8217   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9933   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648   -2.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END

HMDB0248378
     RDKit          3D
Anagliptin
 53 55  0  0  0  0  0  0  0  0999 V2000
    8.3538    2.5481   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688    1.9578    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0911    1.9681    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262    1.3110    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    1.0341    1.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.3501    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -0.0638   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -0.8255   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.8738   -2.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.5129   -0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -2.2612   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -2.8960   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -3.6937   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -3.8528    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -1.8903    0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.9826   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.0186    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -0.0475    2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.0566    0.4504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    1.2791   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346    2.5674   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    3.2397    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    2.0669    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    1.5803    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748    1.1918    2.3727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.2370   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    0.9155   -0.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481    1.3016   -0.9625 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3325    3.6516    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9072    2.1781    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474    2.2816   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    2.4105    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.1365    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -1.4736    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -1.5914   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -3.0695   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -4.2777   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -3.0535   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -4.3956   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -4.4549    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -4.4967    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -3.2888    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -1.4963    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.4349   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -1.5455   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    0.4602   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    1.3378   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294    2.3868   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377    3.1854   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    3.7052    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020    3.9070    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    2.3077    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.0934   -2.1973 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  3  0
  7 26  2  0
 26 27  1  0
 27 28  1  0
 28  2  2  0
 27  4  1  0
 23 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
M  END


  Mrv1652309112103412D          

 28 30  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3738   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8217   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9933   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648   -2.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248378

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N1CCCC1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)

> <INCHI_KEY>
LDXYBEHACFJIEL-UHFFFAOYSA-N

> <FORMULA>
C19H25N7O2

> <MOLECULAR_WEIGHT>
383.456

> <EXACT_MASS>
383.206973073

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.13099908811955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino}-2-methylpropyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.5365138166666661

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.296158869185646

> <JCHEM_PKA_STRONGEST_BASIC>
8.289985543012172

> <JCHEM_POLAR_SURFACE_AREA>
115.42000000000002

> <JCHEM_REFRACTIVITY>
114.17199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino}-2-methylpropyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248378
     RDKit          3D
Anagliptin
 53 55  0  0  0  0  0  0  0  0999 V2000
    8.3538    2.5481   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688    1.9578    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0911    1.9681    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262    1.3110    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    1.0341    1.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.3501    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -0.0638   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -0.8255   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.8738   -2.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.5129   -0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -2.2612   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -2.8960   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -3.6937   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -3.8528    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -1.8903    0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.9826   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.0186    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -0.0475    2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.0566    0.4504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    1.2791   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346    2.5674   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    3.2397    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    2.0669    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    1.5803    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748    1.1918    2.3727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.2370   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    0.9155   -0.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481    1.3016   -0.9625 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3325    3.6516    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9072    2.1781    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474    2.2816   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    2.4105    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.1365    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -1.4736    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -1.5914   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -3.0695   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -4.2777   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -3.0535   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -4.3956   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -4.4549    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -4.4967    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -3.2888    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -1.4963    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.4349   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -1.5455   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    0.4602   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    1.3378   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294    2.3868   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377    3.1854   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    3.7052    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020    3.9070    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    2.3077    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.0934   -2.1973 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  3  0
  7 26  2  0
 26 27  1  0
 27 28  1  0
 28  2  2  0
 27  4  1  0
 23 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  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      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       3.590  -0.533   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.591   1.777   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       8.925  -0.533   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.592  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.822  -1.867   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.362   0.801   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.926  -1.303   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      14.260  -0.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.593  -1.303   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.593  -2.843   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      16.927  -0.533   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      17.088   0.999   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.594   1.319   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.364  -0.015   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.334  -1.159   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.654  -2.666   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      18.974  -4.172   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    2                                                       
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0248378
HETATM    1  C1  UNL     1       8.354   2.548  -0.025  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.969   1.958   0.034  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.091   1.968   1.085  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.926   1.311   0.722  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.770   1.034   1.355  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.760   0.350   0.754  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.943  -0.064  -0.541  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.911  -0.826  -1.250  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.906  -0.874  -2.507  1.00  0.00           O  
HETATM   10  N2  UNL     1       0.917  -1.513  -0.522  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.089  -2.261  -1.247  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.017  -2.896  -0.228  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.079  -3.694  -0.993  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.289  -3.853   0.687  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.636  -1.890   0.582  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.497  -0.983  -0.094  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.025   0.019   0.857  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.656  -0.048   2.064  1.00  0.00           O  
HETATM   19  N4  UNL     1      -3.938   1.057   0.450  1.00  0.00           N  
HETATM   20  C14 UNL     1      -4.474   1.279  -0.862  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.235   2.567  -0.818  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.677   3.240   0.412  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.466   2.067   1.344  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.702   1.580   1.911  1.00  0.00           C  
HETATM   25  N5  UNL     1      -6.675   1.192   2.373  1.00  0.00           N  
HETATM   26  C19 UNL     1       4.150   0.237  -1.176  1.00  0.00           C  
HETATM   27  N6  UNL     1       5.126   0.915  -0.548  1.00  0.00           N  
HETATM   28  N7  UNL     1       6.348   1.302  -0.963  1.00  0.00           N  
HETATM   29  H1  UNL     1       8.333   3.652   0.072  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.907   2.178   0.875  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.847   2.282  -0.977  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.260   2.410   2.051  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.835   0.137   1.271  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.922  -1.474   0.517  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.672  -1.591  -1.890  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.402  -3.070  -1.823  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.685  -4.278  -0.278  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.649  -3.054  -1.671  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.474  -4.396  -1.642  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.054  -4.455   1.211  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.401  -4.497   0.137  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.240  -3.289   1.483  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.029  -1.496   1.311  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.054  -0.435  -0.947  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.376  -1.545  -0.520  1.00  0.00           H  
HETATM   46  H18 UNL     1      -5.202   0.460  -1.118  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.671   1.338  -1.639  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.329   2.387  -0.609  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.138   3.185  -1.731  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.687   3.705   0.220  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.402   3.907   0.891  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.724   2.308   2.133  1.00  0.00           H  
HETATM   53  H25 UNL     1       4.284  -0.093  -2.197  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   28   28
CONECT    3    4    4   32
CONECT    4    5   27
CONECT    5    6    6
CONECT    6    7   33
CONECT    7    8   26   26
CONECT    8    9    9   10
CONECT   10   11   34
CONECT   11   12   35   36
CONECT   12   13   14   15
CONECT   13   37   38   39
CONECT   14   40   41   42
CONECT   15   16   43
CONECT   16   17   44   45
CONECT   17   18   18   19
CONECT   19   20   23
CONECT   20   21   46   47
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   24   52
CONECT   24   25   25   25
CONECT   26   27   53
CONECT   27   28
END

HMDB0248378
     RDKit          3D
Anagliptin
 53 55  0  0  0  0  0  0  0  0999 V2000
    8.3538    2.5481   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688    1.9578    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0911    1.9681    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262    1.3110    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    1.0341    1.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.3501    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -0.0638   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -0.8255   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.8738   -2.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.5129   -0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -2.2612   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -2.8960   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -3.6937   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -3.8528    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -1.8903    0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.9826   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.0186    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -0.0475    2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.0566    0.4504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    1.2791   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346    2.5674   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    3.2397    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    2.0669    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    1.5803    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748    1.1918    2.3727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.2370   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    0.9155   -0.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481    1.3016   -0.9625 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3325    3.6516    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9072    2.1781    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474    2.2816   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    2.4105    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.1365    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -1.4736    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -1.5914   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -3.0695   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -4.2777   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -3.0535   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -4.3956   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -4.4549    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -4.4967    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -3.2888    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -1.4963    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.4349   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -1.5455   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    0.4602   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    1.3378   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294    2.3868   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377    3.1854   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    3.7052    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020    3.9070    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    2.3077    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.0934   -2.1973 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  3  0
  7 26  2  0
 26 27  1  0
 27 28  1  0
 28  2  2  0
 27  4  1  0
 23 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₅N₇O₂

Average Molecular Weight

383.456

Monoisotopic Molecular Weight

383.206973073

IUPAC Name

N-(2-{[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino}-2-methylpropyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

Traditional Name

N-(2-{[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino}-2-methylpropyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CAS Registry Number

Not Available

SMILES

CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N1CCCC1C#N

InChI Identifier

InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)

InChI Key

LDXYBEHACFJIEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Pyrazolopyrimidine
Pyrimidinecarboxamide
Pyrazolo[1,5-a]pyrimidine
Pyrimidine-5-carboxylic acid or derivatives
N-acylpyrrolidine
Pyrimidine
Heteroaromatic compound
Azole
Vinylogous amide
Tertiary carboxylic acid amide
Pyrazole
Pyrrolidine
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Secondary aliphatic amine
Carbonitrile
Nitrile
Secondary amine
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Cyanide
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.7	ALOGPS
logP	-0.54	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	8.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.17 m³·mol⁻¹	ChemAxon
Polarizability	41.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.737	30932474
DeepCCS	[M-H]-	180.35	30932474
DeepCCS	[M-2H]-	214.724	30932474
DeepCCS	[M+Na]+	189.898	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anagliptin	CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N1CCCC1C#N	3623.9	Standard polar	33892256
Anagliptin	CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N1CCCC1C#N	3452.1	Standard non polar	33892256
Anagliptin	CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N1CCCC1C#N	3682.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anagliptin,1TMS,isomer #1	CC1=NN2C=C(C(=O)N(CC(C)(C)NCC(=O)N3CCCC3C#N)[Si](C)(C)C)C=NC2=C1	3335.2	Semi standard non polar	33892256
Anagliptin,1TMS,isomer #1	CC1=NN2C=C(C(=O)N(CC(C)(C)NCC(=O)N3CCCC3C#N)[Si](C)(C)C)C=NC2=C1	3414.5	Standard non polar	33892256
Anagliptin,1TMS,isomer #1	CC1=NN2C=C(C(=O)N(CC(C)(C)NCC(=O)N3CCCC3C#N)[Si](C)(C)C)C=NC2=C1	5239.1	Standard polar	33892256
Anagliptin,1TMS,isomer #2	CC1=NN2C=C(C(=O)NCC(C)(C)N(CC(=O)N3CCCC3C#N)[Si](C)(C)C)C=NC2=C1	3490.8	Semi standard non polar	33892256
Anagliptin,1TMS,isomer #2	CC1=NN2C=C(C(=O)NCC(C)(C)N(CC(=O)N3CCCC3C#N)[Si](C)(C)C)C=NC2=C1	3521.3	Standard non polar	33892256
Anagliptin,1TMS,isomer #2	CC1=NN2C=C(C(=O)NCC(C)(C)N(CC(=O)N3CCCC3C#N)[Si](C)(C)C)C=NC2=C1	5339.2	Standard polar	33892256
Anagliptin,2TMS,isomer #1	CC1=NN2C=C(C(=O)N(CC(C)(C)N(CC(=O)N3CCCC3C#N)[Si](C)(C)C)[Si](C)(C)C)C=NC2=C1	3399.3	Semi standard non polar	33892256
Anagliptin,2TMS,isomer #1	CC1=NN2C=C(C(=O)N(CC(C)(C)N(CC(=O)N3CCCC3C#N)[Si](C)(C)C)[Si](C)(C)C)C=NC2=C1	3545.7	Standard non polar	33892256
Anagliptin,2TMS,isomer #1	CC1=NN2C=C(C(=O)N(CC(C)(C)N(CC(=O)N3CCCC3C#N)[Si](C)(C)C)[Si](C)(C)C)C=NC2=C1	4992.1	Standard polar	33892256
Anagliptin,1TBDMS,isomer #1	CC1=NN2C=C(C(=O)N(CC(C)(C)NCC(=O)N3CCCC3C#N)[Si](C)(C)C(C)(C)C)C=NC2=C1	3564.4	Semi standard non polar	33892256
Anagliptin,1TBDMS,isomer #1	CC1=NN2C=C(C(=O)N(CC(C)(C)NCC(=O)N3CCCC3C#N)[Si](C)(C)C(C)(C)C)C=NC2=C1	3632.8	Standard non polar	33892256
Anagliptin,1TBDMS,isomer #1	CC1=NN2C=C(C(=O)N(CC(C)(C)NCC(=O)N3CCCC3C#N)[Si](C)(C)C(C)(C)C)C=NC2=C1	5194.7	Standard polar	33892256
Anagliptin,1TBDMS,isomer #2	CC1=NN2C=C(C(=O)NCC(C)(C)N(CC(=O)N3CCCC3C#N)[Si](C)(C)C(C)(C)C)C=NC2=C1	3695.0	Semi standard non polar	33892256
Anagliptin,1TBDMS,isomer #2	CC1=NN2C=C(C(=O)NCC(C)(C)N(CC(=O)N3CCCC3C#N)[Si](C)(C)C(C)(C)C)C=NC2=C1	3729.8	Standard non polar	33892256
Anagliptin,1TBDMS,isomer #2	CC1=NN2C=C(C(=O)NCC(C)(C)N(CC(=O)N3CCCC3C#N)[Si](C)(C)C(C)(C)C)C=NC2=C1	5272.2	Standard polar	33892256
Anagliptin,2TBDMS,isomer #1	CC1=NN2C=C(C(=O)N(CC(C)(C)N(CC(=O)N3CCCC3C#N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=NC2=C1	3845.6	Semi standard non polar	33892256
Anagliptin,2TBDMS,isomer #1	CC1=NN2C=C(C(=O)N(CC(C)(C)N(CC(=O)N3CCCC3C#N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=NC2=C1	3940.5	Standard non polar	33892256
Anagliptin,2TBDMS,isomer #1	CC1=NN2C=C(C(=O)N(CC(C)(C)N(CC(=O)N3CCCC3C#N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=NC2=C1	4891.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Anagliptin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05tp-5943000000-11586389cd1cfc62db04	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anagliptin 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 - Anagliptin 10V, Positive-QTOF	splash10-001i-0119000000-371028735e2f30b3c5c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anagliptin 20V, Positive-QTOF	splash10-001i-4492000000-35efbe43302d0e13d812	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anagliptin 40V, Positive-QTOF	splash10-03dj-5901000000-efe454cc6b6c32bffd97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anagliptin 10V, Negative-QTOF	splash10-001i-0009000000-50dedec5000c3195f4c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anagliptin 20V, Negative-QTOF	splash10-003r-8934000000-cf8bac3eb4e05a23cf81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anagliptin 40V, Negative-QTOF	splash10-0f7p-9702000000-d8d1dbb14564249f63aa	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

64881546

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Anagliptin

METLIN ID

Not Available

PubChem Compound

67068474

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 Anagliptin (HMDB0248378)

MOL for HMDB0248378 (Anagliptin)

3D MOL for HMDB0248378 (Anagliptin)

3D SDF for HMDB0248378 (Anagliptin)

3D-SDF for HMDB0248378 (Anagliptin)

PDB for HMDB0248378 (Anagliptin)

3D PDB for HMDB0248378 (Anagliptin)

SMILES for HMDB0248378 (Anagliptin)

INCHI for HMDB0248378 (Anagliptin)

Structure for HMDB0248378 (Anagliptin)

3D Structure for HMDB0248378 (Anagliptin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra