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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:37:03 UTC

Update Date

2021-09-26 22:59:23 UTC

HMDB ID

HMDB0248873

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Baricitinib

Description

Baricitinib, also known as olumiant or INCB028050, belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions. Based on a literature review very few articles have been published on Baricitinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Baricitinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Baricitinib 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


  Mrv1652310201622502D          

 26 29  0  0  0  0            999 V2000
    0.2760   -6.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -5.1601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -5.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -5.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -4.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -3.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -3.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -2.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 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
 18 26  1  0  0  0  0
M  END

HMDB0248873
     RDKit          3D
Baricitinib
 43 46  0  0  0  0  0  0  0  0999 V2000
   -6.1528   -0.5648   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934    0.5269   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    1.1880   -0.0953 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.2066    1.6347    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    2.3395   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -0.0788    0.5306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.6671   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -0.6512    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -1.8842    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -1.8639    2.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -1.8563    3.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.2029    0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -0.8677    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369   -0.0737   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -0.3562   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -1.5505   -0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -1.8239   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580   -0.9390   -0.7196 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    0.2648   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    1.3572    0.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    2.3089    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.8351    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347    0.5574   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.0856   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    0.9702   -0.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.4751    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -0.9394    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2180   -1.4334   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1540   -0.1708   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    1.3310   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    0.0725   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.0209   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153   -1.6874   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -1.9268    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -2.8000    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.8498    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092   -2.8043   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904    1.4643    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    3.3071    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    2.3828    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    1.9482   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.4375    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.4844    0.8545 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  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14 24  1  0
 24 25  2  0
  8 26  1  0
 26  6  1  0
 25 12  1  0
 23 15  1  0
 23 19  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
M  END


  Mrv1652310201622502D          

 26 29  0  0  0  0            999 V2000
    0.2760   -6.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -5.1601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -5.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -5.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -4.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -3.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -3.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -2.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 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
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248873

> <DATABASE_NAME>
hmdb

> <SMILES>
CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)

> <INCHI_KEY>
XUZMWHLSFXCVMG-UHFFFAOYSA-N

> <FORMULA>
C16H17N7O2S

> <MOLECULAR_WEIGHT>
371.42

> <EXACT_MASS>
371.116443989

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.716857603146266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(ethanesulfonyl)-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl]acetonitrile

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.18857415466666694

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.893635160122486

> <JCHEM_PKA_STRONGEST_BASIC>
3.910961172002568

> <JCHEM_POLAR_SURFACE_AREA>
120.56

> <JCHEM_REFRACTIVITY>
105.5468

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-(ethanesulfonyl)-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrazol-1-yl)azetidin-3-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248873
     RDKit          3D
Baricitinib
 43 46  0  0  0  0  0  0  0  0999 V2000
   -6.1528   -0.5648   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934    0.5269   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    1.1880   -0.0953 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.2066    1.6347    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    2.3395   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -0.0788    0.5306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.6671   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -0.6512    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -1.8842    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -1.8639    2.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -1.8563    3.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.2029    0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -0.8677    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369   -0.0737   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -0.3562   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -1.5505   -0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -1.8239   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580   -0.9390   -0.7196 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    0.2648   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    1.3572    0.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    2.3089    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.8351    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347    0.5574   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.0856   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    0.9702   -0.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.4751    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -0.9394    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2180   -1.4334   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1540   -0.1708   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    1.3310   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    0.0725   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.0209   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153   -1.6874   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -1.9268    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -2.8000    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.8498    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092   -2.8043   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904    1.4643    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    3.3071    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    2.3828    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    1.9482   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.4375    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.4844    0.8545 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  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14 24  1  0
 24 25  2  0
  8 26  1  0
 26  6  1  0
 25 12  1  0
 23 15  1  0
 23 19  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       0.515 -12.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.754 -11.167   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -0.633  -9.632   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       0.902  -9.753   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.168  -9.511   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.512  -8.097   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.513  -6.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.659  -7.097   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.041  -4.554   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.579  -4.473   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.116  -4.392   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   13                                             
CONECT    9    8    6                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   15   19   26                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0248873
HETATM    1  C1  UNL     1      -6.153  -0.565  -0.819  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.293   0.527  -1.399  1.00  0.00           C  
HETATM    3  S1  UNL     1      -4.281   1.188  -0.095  1.00  0.00           S  
HETATM    4  O1  UNL     1      -5.207   1.635   1.000  1.00  0.00           O  
HETATM    5  O2  UNL     1      -3.478   2.339  -0.583  1.00  0.00           O  
HETATM    6  N1  UNL     1      -3.308  -0.079   0.531  1.00  0.00           N  
HETATM    7  C3  UNL     1      -2.393  -0.667  -0.448  1.00  0.00           C  
HETATM    8  C4  UNL     1      -1.334  -0.651   0.607  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.339  -1.884   1.467  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.315  -1.864   2.484  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.504  -1.856   3.320  1.00  0.00           N  
HETATM   12  N3  UNL     1      -0.028  -0.203   0.171  1.00  0.00           N  
HETATM   13  C7  UNL     1       1.140  -0.868   0.243  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.137  -0.074  -0.286  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.557  -0.356  -0.430  1.00  0.00           C  
HETATM   16  N4  UNL     1       3.995  -1.551  -0.915  1.00  0.00           N  
HETATM   17  C10 UNL     1       5.303  -1.824  -1.051  1.00  0.00           C  
HETATM   18  N5  UNL     1       6.258  -0.939  -0.720  1.00  0.00           N  
HETATM   19  C11 UNL     1       5.888   0.265  -0.233  1.00  0.00           C  
HETATM   20  N6  UNL     1       6.538   1.357   0.189  1.00  0.00           N  
HETATM   21  C12 UNL     1       5.675   2.309   0.587  1.00  0.00           C  
HETATM   22  C13 UNL     1       4.389   1.835   0.426  1.00  0.00           C  
HETATM   23  C14 UNL     1       4.535   0.557  -0.087  1.00  0.00           C  
HETATM   24  C15 UNL     1       1.519   1.086  -0.674  1.00  0.00           C  
HETATM   25  N7  UNL     1       0.194   0.970  -0.378  1.00  0.00           N  
HETATM   26  C16 UNL     1      -2.136   0.475   1.188  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.742  -0.939   0.161  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.218  -1.433  -1.516  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.154  -0.171  -0.620  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.869   1.331  -1.872  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.620   0.073  -2.140  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.246   0.021  -1.306  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.715  -1.687  -0.687  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.333  -1.927   1.977  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.271  -2.800   0.831  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.316  -1.850   0.635  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.609  -2.804  -1.448  1.00  0.00           H  
HETATM   38  H12 UNL     1       7.590   1.464   0.210  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.918   3.307   0.980  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.484   2.383   0.664  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.966   1.948  -1.132  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.234   0.438   2.277  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.847   1.484   0.854  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6    7   26
CONECT    7    8   32   33
CONECT    8    9   12   26
CONECT    9   10   34   35
CONECT   10   11   11   11
CONECT   12   13   25
CONECT   13   14   14   36
CONECT   14   15   24
CONECT   15   16   16   23
CONECT   16   17
CONECT   17   18   18   37
CONECT   18   19
CONECT   19   20   23   23
CONECT   20   21   38
CONECT   21   22   22   39
CONECT   22   23   40
CONECT   24   25   25   41
CONECT   26   42   43
END

HMDB0248873
     RDKit          3D
Baricitinib
 43 46  0  0  0  0  0  0  0  0999 V2000
   -6.1528   -0.5648   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934    0.5269   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    1.1880   -0.0953 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.2066    1.6347    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    2.3395   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -0.0788    0.5306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.6671   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -0.6512    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -1.8842    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -1.8639    2.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -1.8563    3.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.2029    0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -0.8677    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369   -0.0737   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -0.3562   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -1.5505   -0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -1.8239   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580   -0.9390   -0.7196 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    0.2648   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    1.3572    0.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    2.3089    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.8351    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347    0.5574   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.0856   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    0.9702   -0.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.4751    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -0.9394    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2180   -1.4334   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1540   -0.1708   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    1.3310   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    0.0725   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.0209   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153   -1.6874   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -1.9268    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -2.8000    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.8498    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092   -2.8043   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904    1.4643    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    3.3071    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    2.3828    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    1.9482   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.4375    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.4844    0.8545 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  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14 24  1  0
 24 25  2  0
  8 26  1  0
 26  6  1  0
 25 12  1  0
 23 15  1  0
 23 19  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Olumiant	Kegg
INCB-28050ly3009104	HMDB
INCB028050	HMDB
2-[1-(Ethanesulphonyl)-3-(4-{1h-pyrrolo[2,3-D]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl]acetonitrile	HMDB

Chemical Formula

C₁₆H₁₇N₇O₂S

Average Molecular Weight

371.42

Monoisotopic Molecular Weight

371.116443989

IUPAC Name

2-[1-(ethanesulfonyl)-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl]acetonitrile

Traditional Name

2-[1-(ethanesulfonyl)-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrazol-1-yl)azetidin-3-yl]acetonitrile

CAS Registry Number

Not Available

SMILES

CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1

InChI Identifier

InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)

InChI Key

XUZMWHLSFXCVMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyrimidines

Sub Class

Pyrrolo[2,3-d]pyrimidines

Direct Parent

Pyrrolo[2,3-d]pyrimidines

Alternative Parents

Substituents

Pyrrolo[2,3-d]pyrimidine
Pyrimidine
Organic sulfonic acid amide
Organosulfonic acid amide
Azole
Pyrazole
Pyrrole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Heteroaromatic compound
Azetidine
Carbonitrile
Nitrile
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organosulfur compound
Hydrocarbon derivative
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	1.08	ALOGPS
logP	-0.19	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.56 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.55 m³·mol⁻¹	ChemAxon
Polarizability	36.72 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]+	179.574	30932474
DeepCCS	[M-H]-	177.216	30932474
DeepCCS	[M-2H]-	211.362	30932474
DeepCCS	[M+Na]+	186.828	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	181.2	32859911
AllCCS	[M+NH4]+	186.5	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	182.4	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	182.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Baricitinib	CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1	5020.7	Standard polar	33892256
Baricitinib	CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1	3489.9	Standard non polar	33892256
Baricitinib	CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1	3726.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Baricitinib,1TMS,isomer #1	CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC=NC4=C3C=CN4[Si](C)(C)C)C=N2)C1	3462.8	Semi standard non polar	33892256
Baricitinib,1TMS,isomer #1	CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC=NC4=C3C=CN4[Si](C)(C)C)C=N2)C1	3506.3	Standard non polar	33892256
Baricitinib,1TMS,isomer #1	CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC=NC4=C3C=CN4[Si](C)(C)C)C=N2)C1	5134.0	Standard polar	33892256
Baricitinib,1TBDMS,isomer #1	CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC=NC4=C3C=CN4[Si](C)(C)C(C)(C)C)C=N2)C1	3645.3	Semi standard non polar	33892256
Baricitinib,1TBDMS,isomer #1	CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC=NC4=C3C=CN4[Si](C)(C)C(C)(C)C)C=N2)C1	3755.7	Standard non polar	33892256
Baricitinib,1TBDMS,isomer #1	CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC=NC4=C3C=CN4[Si](C)(C)C(C)(C)C)C=N2)C1	5079.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Baricitinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9362000000-0e97820f52a9991d1419	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baricitinib 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 - Baricitinib 10V, Positive-QTOF	splash10-00di-1219000000-6fa31e49e108be908483	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baricitinib 20V, Positive-QTOF	splash10-0a4l-3964000000-754d812e94a1407aa203	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baricitinib 40V, Positive-QTOF	splash10-0002-9720000000-a83fecb42ab025ba86fa	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baricitinib 10V, Negative-QTOF	splash10-0300-1294000000-afb84db266bf6933b5c0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baricitinib 20V, Negative-QTOF	splash10-052f-3719000000-97cbc394ce7d41ae5da9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baricitinib 40V, Negative-QTOF	splash10-01ox-9201000000-2f1faf038cc61eced687	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baricitinib 10V, Positive-QTOF	splash10-00di-0009000000-940be979c20cb493c494	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baricitinib 20V, Positive-QTOF	splash10-00di-0149000000-0b93b8bf2be133cc1167	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baricitinib 40V, Positive-QTOF	splash10-0f79-2290000000-6d5cf4bbb18553e6f58c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baricitinib 10V, Negative-QTOF	splash10-00di-0009000000-4b69070afb65176af304	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baricitinib 20V, Negative-QTOF	splash10-00b9-1295000000-e3fe9c9696ca39d3f781	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baricitinib 40V, Negative-QTOF	splash10-03e9-9720000000-bf065631db0fec4ae515	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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	¹H NMR Spectrum (1D, 1000 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	¹³C NMR Spectrum (1D, 200 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, 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	¹³C NMR Spectrum (1D, 700 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	¹H NMR Spectrum (1D, 800 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, 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

DB11817

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26373084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Baricitinib

METLIN ID

Not Available

PubChem Compound

44205240

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 Baricitinib (HMDB0248873)

MOL for HMDB0248873 (Baricitinib)

3D MOL for HMDB0248873 (Baricitinib)

3D SDF for HMDB0248873 (Baricitinib)

3D-SDF for HMDB0248873 (Baricitinib)

PDB for HMDB0248873 (Baricitinib)

3D PDB for HMDB0248873 (Baricitinib)

SMILES for HMDB0248873 (Baricitinib)

INCHI for HMDB0248873 (Baricitinib)

Structure for HMDB0248873 (Baricitinib)

3D Structure for HMDB0248873 (Baricitinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra