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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:03:43 UTC

Update Date

2021-09-26 23:05:50 UTC

HMDB ID

HMDB0252917

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gosogliptin

Description

PF-00734200;PF-734200 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 PF-00734200;PF-734200. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gosogliptin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gosogliptin 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


  Mrv1652309112113042D          

 26 29  0  0  0  0            999 V2000
    1.1055   -6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -7.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -7.6120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -6.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -5.6237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -5.6237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -8.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -9.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -8.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -8.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -8.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -7.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -7.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -8.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -9.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145  -10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -9.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -8.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -8.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434  -10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434  -10.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579  -11.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724  -10.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724  -10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -9.7083    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0252917
     RDKit          3D
Gosogliptin
 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.1607   -0.1379   -1.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    0.5261   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    1.4568    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    1.4213    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -0.0780    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -0.5165    0.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.2079    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.9911    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -0.5263    0.3511 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -0.2831    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -1.1809   -0.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -0.9830   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128    0.1813   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009    1.1031    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    0.8443    0.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.2388   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -0.8047   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.5497    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    0.6480    1.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    0.3520   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -0.7233   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3226   -0.5736   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4021    0.1731    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -0.7470    1.1948 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5781    0.8787    0.2361 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    1.0937    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    2.4107    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    1.9250    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    1.8755   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.4669   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541   -0.5933    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.8695    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -2.0905    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -0.9018    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -1.6749   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8645    0.3064   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256    2.0006    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    0.8745   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -0.6632   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -0.2953   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -1.8859   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.2532    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.1063    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.1975    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -0.7686   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192   -1.6856   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226   -1.5812   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7655    0.0370   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281    1.3443    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    1.9891   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 19  3  1  0
 26 20  1  0
 17  6  1  0
 15 10  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 26 49  1  0
 26 50  1  0
M  END


  Mrv1652309112113042D          

 26 29  0  0  0  0            999 V2000
    1.1055   -6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -7.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -7.6120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -6.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -5.6237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -5.6237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -8.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -9.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -8.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -8.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -8.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -7.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -7.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -8.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -9.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145  -10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -9.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -8.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -8.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434  -10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434  -10.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579  -11.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724  -10.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724  -10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -9.7083    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252917

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1(F)CCN(C1)C(=O)C1CC(CN1)N1CCN(CC1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2

> <INCHI_KEY>
QWEWGXUTRTXFRF-UHFFFAOYSA-N

> <FORMULA>
C17H24F2N6O

> <MOLECULAR_WEIGHT>
366.417

> <EXACT_MASS>
366.197965743

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.509449513410104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl}pyrimidine

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.3972533720000003

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.376867081513847

> <JCHEM_POLAR_SURFACE_AREA>
64.60000000000001

> <JCHEM_REFRACTIVITY>
93.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl}pyrimidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252917
     RDKit          3D
Gosogliptin
 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.1607   -0.1379   -1.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    0.5261   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    1.4568    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    1.4213    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -0.0780    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -0.5165    0.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.2079    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.9911    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -0.5263    0.3511 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -0.2831    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -1.1809   -0.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -0.9830   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128    0.1813   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009    1.1031    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    0.8443    0.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.2388   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -0.8047   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.5497    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    0.6480    1.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    0.3520   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -0.7233   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3226   -0.5736   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4021    0.1731    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -0.7470    1.1948 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5781    0.8787    0.2361 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    1.0937    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    2.4107    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    1.9250    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    1.8755   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.4669   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541   -0.5933    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.8695    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -2.0905    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -0.9018    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -1.6749   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8645    0.3064   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256    2.0006    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    0.8745   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -0.6632   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -0.2953   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -1.8859   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.2532    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.1063    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.1975    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -0.7686   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192   -1.6856   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226   -1.5812   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7655    0.0370   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281    1.3443    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    1.9891   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 19  3  1  0
 26 20  1  0
 17  6  1  0
 15 10  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 26 49  1  0
 26 50  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       2.064 -12.744   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.588 -14.209   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.048 -14.209   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.428 -12.744   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.818 -11.839   0.000  0.00  0.00           C+0
HETATM    6  F   UNK     0       0.062 -10.498   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       1.574 -10.498   0.000  0.00  0.00           F+0
HETATM    8  C   UNK     0      -0.857 -15.455   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.231 -16.862   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.389 -15.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.420 -16.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.826 -15.812   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.665 -14.281   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.159 -13.960   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -6.160 -16.582   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -6.160 -18.122   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.494 -18.892   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -8.827 -18.122   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -8.827 -16.582   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.494 -15.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.161 -18.892   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -10.161 -20.432   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -11.495 -21.202   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.828 -20.432   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.828 -18.892   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -11.495 -18.122   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6    7                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0252917
HETATM    1  O1  UNL     1      -2.161  -0.138  -1.440  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.797   0.526  -0.630  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.241   1.457   0.352  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.671   1.421   0.123  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.436  -0.078   0.191  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.894  -0.516   0.393  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.608  -0.208   1.528  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.955  -0.991   1.489  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.682  -0.526   0.351  1.00  0.00           N  
HETATM   10  C7  UNL     1       5.072  -0.283   0.223  1.00  0.00           C  
HETATM   11  N3  UNL     1       5.885  -1.181  -0.408  1.00  0.00           N  
HETATM   12  C8  UNL     1       7.179  -0.983  -0.621  1.00  0.00           C  
HETATM   13  C9  UNL     1       7.813   0.181  -0.197  1.00  0.00           C  
HETATM   14  C10 UNL     1       7.001   1.103   0.454  1.00  0.00           C  
HETATM   15  N4  UNL     1       5.657   0.844   0.640  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.911  -0.239  -0.873  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.534  -0.805  -0.838  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.444  -0.550   1.181  1.00  0.00           C  
HETATM   19  N5  UNL     1      -2.159   0.648   1.633  1.00  0.00           N  
HETATM   20  N6  UNL     1      -4.232   0.352  -0.633  1.00  0.00           N  
HETATM   21  C14 UNL     1      -4.859  -0.723  -1.424  1.00  0.00           C  
HETATM   22  C15 UNL     1      -6.323  -0.574  -1.154  1.00  0.00           C  
HETATM   23  C16 UNL     1      -6.402   0.173   0.158  1.00  0.00           C  
HETATM   24  F1  UNL     1      -6.277  -0.747   1.195  1.00  0.00           F  
HETATM   25  F2  UNL     1      -7.578   0.879   0.236  1.00  0.00           F  
HETATM   26  C17 UNL     1      -5.188   1.094   0.069  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.628   2.411   0.462  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.179   1.925   0.972  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.511   1.875  -0.842  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.631  -0.467  -0.872  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.054  -0.593   2.457  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.852   0.869   1.707  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.688  -2.091   1.429  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.498  -0.902   2.453  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.804  -1.675  -1.129  1.00  0.00           H  
HETATM   36  H10 UNL     1       8.865   0.306  -0.363  1.00  0.00           H  
HETATM   37  H11 UNL     1       7.426   2.001   0.813  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.954   0.874  -0.959  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.531  -0.663  -1.717  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.964  -0.295  -1.666  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.561  -1.886  -1.072  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.175  -1.253   0.685  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.972  -1.106   1.959  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.588   1.198   2.290  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.534  -0.769  -2.460  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.519  -1.686  -0.885  1.00  0.00           H  
HETATM   47  H21 UNL     1      -6.823  -1.581  -1.058  1.00  0.00           H  
HETATM   48  H22 UNL     1      -6.766   0.037  -1.956  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.828   1.344   1.095  1.00  0.00           H  
HETATM   50  H24 UNL     1      -5.465   1.989  -0.506  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4   19   27
CONECT    4    5   28   29
CONECT    5    6   18   30
CONECT    6    7   17
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   16
CONECT   10   11   11   15
CONECT   11   12
CONECT   12   13   13   35
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   16   17   38   39
CONECT   17   40   41
CONECT   18   19   42   43
CONECT   19   44
CONECT   20   21   26
CONECT   21   22   45   46
CONECT   22   23   47   48
CONECT   23   24   25   26
CONECT   26   49   50
END

HMDB0252917
     RDKit          3D
Gosogliptin
 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.1607   -0.1379   -1.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    0.5261   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    1.4568    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    1.4213    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -0.0780    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -0.5165    0.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.2079    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.9911    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -0.5263    0.3511 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -0.2831    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -1.1809   -0.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -0.9830   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128    0.1813   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009    1.1031    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    0.8443    0.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.2388   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -0.8047   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.5497    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    0.6480    1.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    0.3520   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -0.7233   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3226   -0.5736   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4021    0.1731    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -0.7470    1.1948 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5781    0.8787    0.2361 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    1.0937    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    2.4107    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    1.9250    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    1.8755   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.4669   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541   -0.5933    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.8695    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -2.0905    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -0.9018    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -1.6749   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8645    0.3064   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256    2.0006    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    0.8745   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -0.6632   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -0.2953   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -1.8859   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.2532    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.1063    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.1975    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -0.7686   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192   -1.6856   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226   -1.5812   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7655    0.0370   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281    1.3443    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    1.9891   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 19  3  1  0
 26 20  1  0
 17  6  1  0
 15 10  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 26 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄F₂N₆O

Average Molecular Weight

366.417

Monoisotopic Molecular Weight

366.197965743

IUPAC Name

2-{4-[5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl}pyrimidine

Traditional Name

2-{4-[5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl}pyrimidine

CAS Registry Number

Not Available

SMILES

FC1(F)CCN(C1)C(=O)C1CC(CN1)N1CCN(CC1)C1=NC=CC=N1

InChI Identifier

InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2

InChI Key

QWEWGXUTRTXFRF-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
N-arylpiperazine
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Dialkylarylamine
Aminopyrimidine
N-alkylpiperazine
1,4-diazinane
Piperazine
Pyrimidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary amine
Azacycle
Organoheterocyclic compound
Secondary aliphatic amine
Organofluoride
Organohalogen compound
Alkyl fluoride
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Alkyl halide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Amine
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)

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	0.17	ALOGPS
logP	0.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.03 m³·mol⁻¹	ChemAxon
Polarizability	37.51 Å³	ChemAxon
Number of Rings	4	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]+	184.87	30932474
DeepCCS	[M-H]-	182.513	30932474
DeepCCS	[M-2H]-	216.167	30932474
DeepCCS	[M+Na]+	191.394	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	187.7	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	183.4	32859911
AllCCS	[M+Na-2H]-	183.5	32859911
AllCCS	[M+HCOO]-	183.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gosogliptin	FC1(F)CCN(C1)C(=O)C1CC(CN1)N1CCN(CC1)C1=NC=CC=N1	3085.2	Standard polar	33892256
Gosogliptin	FC1(F)CCN(C1)C(=O)C1CC(CN1)N1CCN(CC1)C1=NC=CC=N1	2958.0	Standard non polar	33892256
Gosogliptin	FC1(F)CCN(C1)C(=O)C1CC(CN1)N1CCN(CC1)C1=NC=CC=N1	2967.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gosogliptin,1TMS,isomer #1	C[Si](C)(C)N1CC(N2CCN(C3=NC=CC=N3)CC2)CC1C(=O)N1CCC(F)(F)C1	2975.6	Semi standard non polar	33892256
Gosogliptin,1TMS,isomer #1	C[Si](C)(C)N1CC(N2CCN(C3=NC=CC=N3)CC2)CC1C(=O)N1CCC(F)(F)C1	3089.3	Standard non polar	33892256
Gosogliptin,1TMS,isomer #1	C[Si](C)(C)N1CC(N2CCN(C3=NC=CC=N3)CC2)CC1C(=O)N1CCC(F)(F)C1	3702.2	Standard polar	33892256
Gosogliptin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC(N2CCN(C3=NC=CC=N3)CC2)CC1C(=O)N1CCC(F)(F)C1	3134.1	Semi standard non polar	33892256
Gosogliptin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC(N2CCN(C3=NC=CC=N3)CC2)CC1C(=O)N1CCC(F)(F)C1	3353.5	Standard non polar	33892256
Gosogliptin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC(N2CCN(C3=NC=CC=N3)CC2)CC1C(=O)N1CCC(F)(F)C1	3842.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gosogliptin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3391000000-216dad147cd6837dd4f3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gosogliptin 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 - Gosogliptin 10V, Positive-QTOF	splash10-014i-0009000000-fcfa4e85768012fb92a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gosogliptin 20V, Positive-QTOF	splash10-014i-0019000000-5f71e55089e6d7ad97ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gosogliptin 40V, Positive-QTOF	splash10-0gx0-0493000000-dac6614c47a6a5cf6a1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gosogliptin 10V, Negative-QTOF	splash10-014i-0019000000-4f121b05f43713eb4503	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gosogliptin 20V, Negative-QTOF	splash10-014i-0239000000-31566bc2ca95377dfa78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gosogliptin 40V, Negative-QTOF	splash10-0zmi-3914000000-8460c0044998220a7437	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

26544696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53400847

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 Gosogliptin (HMDB0252917)

MOL for HMDB0252917 (Gosogliptin)

3D MOL for HMDB0252917 (Gosogliptin)

3D SDF for HMDB0252917 (Gosogliptin)

3D-SDF for HMDB0252917 (Gosogliptin)

PDB for HMDB0252917 (Gosogliptin)

3D PDB for HMDB0252917 (Gosogliptin)

SMILES for HMDB0252917 (Gosogliptin)

INCHI for HMDB0252917 (Gosogliptin)

Structure for HMDB0252917 (Gosogliptin)

3D Structure for HMDB0252917 (Gosogliptin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra