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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:57:29 UTC

Update Date

2021-09-26 23:16:55 UTC

HMDB ID

HMDB0259400

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ulixertinib

Description

4-{5-chloro-2-[(propan-2-yl)amino]pyridin-4-yl}-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. Based on a literature review very few articles have been published on 4-{5-chloro-2-[(propan-2-yl)amino]pyridin-4-yl}-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ulixertinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ulixertinib 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


  Mrv1652309112123572D          

 29 31  0  0  0  0            999 V2000
   -1.8741   -6.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -6.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -5.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -4.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -4.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -2.8145    0.0000 Cl  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
  2  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
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END

HMDB0259400
     RDKit          3D
Ulixertinib
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.6365   -0.6199    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    0.5827   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    1.7286   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.9023   -0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211   -0.0040   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    0.3184   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.5602   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -0.1950   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    0.9776   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.9564   -0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.2291    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -0.6372    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -1.7846    1.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.2004    1.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089   -0.1721    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679    0.8115    2.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    2.0492    2.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.2860    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -0.9673   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3096   -1.1035   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5567   -0.5509   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8878    0.1331   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4813    0.8442   -0.3438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744    0.2657    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -0.9565    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -1.8086   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.9907   -1.3716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -2.1188   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -1.2204   -1.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259   -1.3628   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280   -1.0850    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763   -0.3249    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954    0.4017   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554    2.6924   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131    1.5546   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016    1.8823    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    1.8408   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    1.2953    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    1.8107   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    1.7263   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    1.1329    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057   -1.2086    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    0.8837    3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165    0.4844    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    2.6557    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -1.4080   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308   -1.6506   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2586   -0.6585   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2907    0.8155    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181   -1.9501    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -3.0934   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 11 25  2  0
  7 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29  5  1  0
 25  8  1  0
 24 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
M  END


  Mrv1652309112123572D          

 29 31  0  0  0  0            999 V2000
   -1.8741   -6.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -6.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -5.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -4.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -4.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -2.8145    0.0000 Cl  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
  2  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
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259400

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NC1=NC=C(Cl)C(=C1)C1=CNC(=C1)C(=O)NC(CO)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)

> <INCHI_KEY>
KSERXGMCDHOLSS-UHFFFAOYSA-N

> <FORMULA>
C21H22Cl2N4O2

> <MOLECULAR_WEIGHT>
433.33

> <EXACT_MASS>
432.1119814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.200811300010514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5-chloro-2-[(propan-2-yl)amino]pyridin-4-yl}-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.6198465120000005

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.714937923030579

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.445792097039202

> <JCHEM_PKA_STRONGEST_BASIC>
4.64945014053922

> <JCHEM_POLAR_SURFACE_AREA>
90.04

> <JCHEM_REFRACTIVITY>
117.50809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-chloro-2-(isopropylamino)pyridin-4-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259400
     RDKit          3D
Ulixertinib
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.6365   -0.6199    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    0.5827   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    1.7286   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.9023   -0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211   -0.0040   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    0.3184   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.5602   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -0.1950   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    0.9776   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.9564   -0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.2291    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -0.6372    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -1.7846    1.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.2004    1.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089   -0.1721    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679    0.8115    2.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    2.0492    2.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.2860    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -0.9673   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3096   -1.1035   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5567   -0.5509   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8878    0.1331   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4813    0.8442   -0.3438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744    0.2657    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -0.9565    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -1.8086   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.9907   -1.3716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -2.1188   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -1.2204   -1.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259   -1.3628   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280   -1.0850    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763   -0.3249    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954    0.4017   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554    2.6924   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131    1.5546   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016    1.8823    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    1.8408   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    1.2953    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    1.8107   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    1.7263   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    1.1329    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057   -1.2086    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    0.8837    3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165    0.4844    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    2.6557    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -1.4080   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308   -1.6506   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2586   -0.6585   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2907    0.8155    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181   -1.9501    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -3.0934   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 11 25  2  0
  7 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29  5  1  0
 25  8  1  0
 24 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  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      -3.498 -12.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.403 -11.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.935 -11.805   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.777 -10.237   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.682  -8.991   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.214  -9.152   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.119  -7.906   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.493  -6.500   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.961  -6.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.056  -7.584   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.105  -3.598   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.074  -2.454   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.828  -4.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   29 Cl   UNK     0      -7.398  -5.254   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   24                                                            
CONECT   29    8                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0259400
HETATM    1  C1  UNL     1       7.636  -0.620   0.192  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.268   0.583  -0.674  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.144   1.729  -0.221  1.00  0.00           C  
HETATM    4  N1  UNL     1       5.908   0.902  -0.408  1.00  0.00           N  
HETATM    5  C4  UNL     1       4.821  -0.004  -0.625  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.509   0.318  -0.363  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.465  -0.560  -0.574  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.082  -0.195  -0.288  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.430   0.978  -0.608  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.845   0.956  -0.183  1.00  0.00           N  
HETATM   11  C9  UNL     1      -1.038  -0.229   0.419  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.299  -0.637   1.015  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.402  -1.785   1.570  1.00  0.00           O  
HETATM   14  N3  UNL     1      -3.443   0.200   1.008  1.00  0.00           N  
HETATM   15  C11 UNL     1      -4.709  -0.172   1.590  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.168   0.812   2.617  1.00  0.00           C  
HETATM   17  O2  UNL     1      -5.317   2.049   2.001  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.715  -0.286   0.504  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.434  -0.967  -0.677  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.310  -1.104  -1.706  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.557  -0.551  -1.615  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.888   0.133  -0.470  1.00  0.00           C  
HETATM   23 CL1  UNL     1      -9.481   0.844  -0.344  1.00  0.00          CL  
HETATM   24  C18 UNL     1      -6.974   0.266   0.583  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.132  -0.957   0.367  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.809  -1.809  -1.072  1.00  0.00           C  
HETATM   27 CL2  UNL     1       1.555  -2.991  -1.372  1.00  0.00          CL  
HETATM   28  C21 UNL     1       4.123  -2.119  -1.329  1.00  0.00           C  
HETATM   29  N4  UNL     1       5.125  -1.220  -1.106  1.00  0.00           N  
HETATM   30  H1  UNL     1       8.226  -1.363  -0.383  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.728  -1.085   0.647  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.276  -0.325   1.052  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.495   0.402  -1.739  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.855   2.692  -0.702  1.00  0.00           H  
HETATM   35  H6  UNL     1       9.213   1.555  -0.448  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.002   1.882   0.874  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.655   1.841  -0.035  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.307   1.295   0.020  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.876   1.811  -1.132  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.570   1.726  -0.296  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.356   1.133   0.556  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.606  -1.209   2.027  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.448   0.884   3.479  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.116   0.484   3.051  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.633   2.656   2.362  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.455  -1.408  -0.762  1.00  0.00           H  
HETATM   47  H18 UNL     1      -6.031  -1.651  -2.609  1.00  0.00           H  
HETATM   48  H19 UNL     1      -8.259  -0.658  -2.436  1.00  0.00           H  
HETATM   49  H20 UNL     1      -7.291   0.816   1.456  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.318  -1.950   0.758  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.386  -3.093  -1.717  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6    6   29
CONECT    6    7   38
CONECT    7    8   26   26
CONECT    8    9    9   25
CONECT    9   10   39
CONECT   10   11   40
CONECT   11   12   25   25
CONECT   12   13   13   14
CONECT   14   15   41
CONECT   15   16   18   42
CONECT   16   17   43   44
CONECT   17   45
CONECT   18   19   19   24
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   22   48
CONECT   22   23   24   24
CONECT   24   49
CONECT   25   50
CONECT   26   27   28
CONECT   28   29   29   51
END

HMDB0259400
     RDKit          3D
Ulixertinib
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.6365   -0.6199    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    0.5827   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    1.7286   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.9023   -0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211   -0.0040   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    0.3184   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.5602   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -0.1950   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    0.9776   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.9564   -0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.2291    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -0.6372    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -1.7846    1.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.2004    1.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089   -0.1721    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679    0.8115    2.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    2.0492    2.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.2860    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -0.9673   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3096   -1.1035   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5567   -0.5509   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8878    0.1331   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4813    0.8442   -0.3438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744    0.2657    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -0.9565    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -1.8086   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.9907   -1.3716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -2.1188   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -1.2204   -1.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259   -1.3628   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280   -1.0850    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763   -0.3249    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954    0.4017   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554    2.6924   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131    1.5546   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016    1.8823    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    1.8408   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    1.2953    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    1.8107   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    1.7263   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    1.1329    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057   -1.2086    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    0.8837    3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165    0.4844    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    2.6557    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -1.4080   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308   -1.6506   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2586   -0.6585   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2907    0.8155    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181   -1.9501    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -3.0934   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 11 25  2  0
  7 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29  5  1  0
 25  8  1  0
 24 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂Cl₂N₄O₂

Average Molecular Weight

433.33

Monoisotopic Molecular Weight

432.1119814

IUPAC Name

4-{5-chloro-2-[(propan-2-yl)amino]pyridin-4-yl}-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

Traditional Name

4-[5-chloro-2-(isopropylamino)pyridin-4-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)NC1=NC=C(Cl)C(=C1)C1=CNC(=C1)C(=O)NC(CO)C1=CC(Cl)=CC=C1

InChI Identifier

InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)

InChI Key

KSERXGMCDHOLSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

2-heteroaryl carboxamides

Alternative Parents

Substituents

2-heteroaryl carboxamide
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
Aminopyridine
Chlorobenzene
Halobenzene
Secondary aliphatic/aromatic amine
Imidolactam
Benzenoid
Substituted pyrrole
Aryl chloride
Pyridine
Aryl halide
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Amino acid or derivatives
Organoheterocyclic compound
Secondary amine
Azacycle
Organic oxide
Organochloride
Organohalogen compound
Organonitrogen compound
Amine
Organooxygen compound
Primary alcohol
Organic nitrogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	4.09	ALOGPS
logP	3.62	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	4.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.51 m³·mol⁻¹	ChemAxon
Polarizability	45.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.869	30932474
DeepCCS	[M-H]-	200.511	30932474
DeepCCS	[M-2H]-	233.831	30932474
DeepCCS	[M+Na]+	209.059	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ulixertinib	CC(C)NC1=NC=C(Cl)C(=C1)C1=CNC(=C1)C(=O)NC(CO)C1=CC(Cl)=CC=C1	4814.1	Standard polar	33892256
Ulixertinib	CC(C)NC1=NC=C(Cl)C(=C1)C1=CNC(=C1)C(=O)NC(CO)C1=CC(Cl)=CC=C1	3519.6	Standard non polar	33892256
Ulixertinib	CC(C)NC1=NC=C(Cl)C(=C1)C1=CNC(=C1)C(=O)NC(CO)C1=CC(Cl)=CC=C1	3808.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ulixertinib,2TMS,isomer #1	CC(C)N(C1=CC(C2=C[NH]C(C(=O)NC(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C	3430.8	Semi standard non polar	33892256
Ulixertinib,2TMS,isomer #1	CC(C)N(C1=CC(C2=C[NH]C(C(=O)NC(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C	3424.4	Standard non polar	33892256
Ulixertinib,2TMS,isomer #1	CC(C)N(C1=CC(C2=C[NH]C(C(=O)NC(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C	4639.5	Standard polar	33892256
Ulixertinib,2TMS,isomer #2	CC(C)NC1=CC(C2=CN([Si](C)(C)C)C(C(=O)NC(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1	3579.9	Semi standard non polar	33892256
Ulixertinib,2TMS,isomer #2	CC(C)NC1=CC(C2=CN([Si](C)(C)C)C(C(=O)NC(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1	3460.0	Standard non polar	33892256
Ulixertinib,2TMS,isomer #2	CC(C)NC1=CC(C2=CN([Si](C)(C)C)C(C(=O)NC(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1	4476.4	Standard polar	33892256
Ulixertinib,2TMS,isomer #3	CC(C)NC1=CC(C2=C[NH]C(C(=O)N(C(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1	3489.2	Semi standard non polar	33892256
Ulixertinib,2TMS,isomer #3	CC(C)NC1=CC(C2=C[NH]C(C(=O)N(C(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1	3453.2	Standard non polar	33892256
Ulixertinib,2TMS,isomer #3	CC(C)NC1=CC(C2=C[NH]C(C(=O)N(C(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1	4424.1	Standard polar	33892256
Ulixertinib,2TMS,isomer #4	CC(C)N(C1=CC(C2=CN([Si](C)(C)C)C(C(=O)NC(CO)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C	3517.0	Semi standard non polar	33892256
Ulixertinib,2TMS,isomer #4	CC(C)N(C1=CC(C2=CN([Si](C)(C)C)C(C(=O)NC(CO)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C	3453.9	Standard non polar	33892256
Ulixertinib,2TMS,isomer #4	CC(C)N(C1=CC(C2=CN([Si](C)(C)C)C(C(=O)NC(CO)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C	4500.6	Standard polar	33892256
Ulixertinib,2TMS,isomer #5	CC(C)N(C1=CC(C2=C[NH]C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C	3393.5	Semi standard non polar	33892256
Ulixertinib,2TMS,isomer #5	CC(C)N(C1=CC(C2=C[NH]C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C	3416.6	Standard non polar	33892256
Ulixertinib,2TMS,isomer #5	CC(C)N(C1=CC(C2=C[NH]C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C	4430.9	Standard polar	33892256
Ulixertinib,2TMS,isomer #6	CC(C)NC1=CC(C2=CN([Si](C)(C)C)C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1	3545.3	Semi standard non polar	33892256
Ulixertinib,2TMS,isomer #6	CC(C)NC1=CC(C2=CN([Si](C)(C)C)C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1	3356.0	Standard non polar	33892256
Ulixertinib,2TMS,isomer #6	CC(C)NC1=CC(C2=CN([Si](C)(C)C)C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1	4443.9	Standard polar	33892256
Ulixertinib,3TMS,isomer #1	CC(C)N(C1=CC(C2=CN([Si](C)(C)C)C(C(=O)NC(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C	3483.7	Semi standard non polar	33892256
Ulixertinib,3TMS,isomer #1	CC(C)N(C1=CC(C2=CN([Si](C)(C)C)C(C(=O)NC(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C	3484.6	Standard non polar	33892256
Ulixertinib,3TMS,isomer #1	CC(C)N(C1=CC(C2=CN([Si](C)(C)C)C(C(=O)NC(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C	4182.2	Standard polar	33892256
Ulixertinib,3TMS,isomer #2	CC(C)N(C1=CC(C2=C[NH]C(C(=O)N(C(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C	3408.8	Semi standard non polar	33892256
Ulixertinib,3TMS,isomer #2	CC(C)N(C1=CC(C2=C[NH]C(C(=O)N(C(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C	3461.6	Standard non polar	33892256
Ulixertinib,3TMS,isomer #2	CC(C)N(C1=CC(C2=C[NH]C(C(=O)N(C(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C	4111.9	Standard polar	33892256
Ulixertinib,3TMS,isomer #3	CC(C)NC1=CC(C2=CN([Si](C)(C)C)C(C(=O)N(C(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1	3525.8	Semi standard non polar	33892256
Ulixertinib,3TMS,isomer #3	CC(C)NC1=CC(C2=CN([Si](C)(C)C)C(C(=O)N(C(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1	3410.7	Standard non polar	33892256
Ulixertinib,3TMS,isomer #3	CC(C)NC1=CC(C2=CN([Si](C)(C)C)C(C(=O)N(C(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1	4150.5	Standard polar	33892256
Ulixertinib,3TMS,isomer #4	CC(C)N(C1=CC(C2=CN([Si](C)(C)C)C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C	3448.5	Semi standard non polar	33892256
Ulixertinib,3TMS,isomer #4	CC(C)N(C1=CC(C2=CN([Si](C)(C)C)C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C	3382.7	Standard non polar	33892256
Ulixertinib,3TMS,isomer #4	CC(C)N(C1=CC(C2=CN([Si](C)(C)C)C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C	4164.4	Standard polar	33892256
Ulixertinib,4TMS,isomer #1	CC(C)N(C1=CC(C2=CN([Si](C)(C)C)C(C(=O)N(C(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C	3495.6	Semi standard non polar	33892256
Ulixertinib,4TMS,isomer #1	CC(C)N(C1=CC(C2=CN([Si](C)(C)C)C(C(=O)N(C(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C	3425.3	Standard non polar	33892256
Ulixertinib,4TMS,isomer #1	CC(C)N(C1=CC(C2=CN([Si](C)(C)C)C(C(=O)N(C(CO[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C	3910.3	Standard polar	33892256
Ulixertinib,2TBDMS,isomer #1	CC(C)N(C1=CC(C2=C[NH]C(C(=O)NC(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	3845.5	Semi standard non polar	33892256
Ulixertinib,2TBDMS,isomer #1	CC(C)N(C1=CC(C2=C[NH]C(C(=O)NC(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	3868.0	Standard non polar	33892256
Ulixertinib,2TBDMS,isomer #1	CC(C)N(C1=CC(C2=C[NH]C(C(=O)NC(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4667.4	Standard polar	33892256
Ulixertinib,2TBDMS,isomer #2	CC(C)NC1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)NC(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1	3974.6	Semi standard non polar	33892256
Ulixertinib,2TBDMS,isomer #2	CC(C)NC1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)NC(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1	3837.0	Standard non polar	33892256
Ulixertinib,2TBDMS,isomer #2	CC(C)NC1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)NC(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1	4512.7	Standard polar	33892256
Ulixertinib,2TBDMS,isomer #3	CC(C)NC1=CC(C2=C[NH]C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1	3873.4	Semi standard non polar	33892256
Ulixertinib,2TBDMS,isomer #3	CC(C)NC1=CC(C2=C[NH]C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1	3881.9	Standard non polar	33892256
Ulixertinib,2TBDMS,isomer #3	CC(C)NC1=CC(C2=C[NH]C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1	4478.6	Standard polar	33892256
Ulixertinib,2TBDMS,isomer #4	CC(C)N(C1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)NC(CO)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	3935.2	Semi standard non polar	33892256
Ulixertinib,2TBDMS,isomer #4	CC(C)N(C1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)NC(CO)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	3873.6	Standard non polar	33892256
Ulixertinib,2TBDMS,isomer #4	CC(C)N(C1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)NC(CO)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4506.7	Standard polar	33892256
Ulixertinib,2TBDMS,isomer #5	CC(C)N(C1=CC(C2=C[NH]C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	3795.5	Semi standard non polar	33892256
Ulixertinib,2TBDMS,isomer #5	CC(C)N(C1=CC(C2=C[NH]C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	3874.8	Standard non polar	33892256
Ulixertinib,2TBDMS,isomer #5	CC(C)N(C1=CC(C2=C[NH]C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4457.0	Standard polar	33892256
Ulixertinib,2TBDMS,isomer #6	CC(C)NC1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1	3946.8	Semi standard non polar	33892256
Ulixertinib,2TBDMS,isomer #6	CC(C)NC1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1	3774.3	Standard non polar	33892256
Ulixertinib,2TBDMS,isomer #6	CC(C)NC1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1	4472.6	Standard polar	33892256
Ulixertinib,3TBDMS,isomer #1	CC(C)N(C1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)NC(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4079.8	Semi standard non polar	33892256
Ulixertinib,3TBDMS,isomer #1	CC(C)N(C1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)NC(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4093.8	Standard non polar	33892256
Ulixertinib,3TBDMS,isomer #1	CC(C)N(C1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)NC(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4306.6	Standard polar	33892256
Ulixertinib,3TBDMS,isomer #2	CC(C)N(C1=CC(C2=C[NH]C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	3953.8	Semi standard non polar	33892256
Ulixertinib,3TBDMS,isomer #2	CC(C)N(C1=CC(C2=C[NH]C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4122.9	Standard non polar	33892256
Ulixertinib,3TBDMS,isomer #2	CC(C)N(C1=CC(C2=C[NH]C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4237.7	Standard polar	33892256
Ulixertinib,3TBDMS,isomer #3	CC(C)NC1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1	4105.7	Semi standard non polar	33892256
Ulixertinib,3TBDMS,isomer #3	CC(C)NC1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1	4028.0	Standard non polar	33892256
Ulixertinib,3TBDMS,isomer #3	CC(C)NC1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1	4285.0	Standard polar	33892256
Ulixertinib,3TBDMS,isomer #4	CC(C)N(C1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4047.2	Semi standard non polar	33892256
Ulixertinib,3TBDMS,isomer #4	CC(C)N(C1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4030.0	Standard non polar	33892256
Ulixertinib,3TBDMS,isomer #4	CC(C)N(C1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)N(C(CO)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4269.6	Standard polar	33892256
Ulixertinib,4TBDMS,isomer #1	CC(C)N(C1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4236.3	Semi standard non polar	33892256
Ulixertinib,4TBDMS,isomer #1	CC(C)N(C1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4248.4	Standard non polar	33892256
Ulixertinib,4TBDMS,isomer #1	CC(C)N(C1=CC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2)=C(Cl)C=N1)[Si](C)(C)C(C)(C)C	4124.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ulixertinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0942400000-5e6b38b2c321e135a1a1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulixertinib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulixertinib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulixertinib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulixertinib GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulixertinib GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulixertinib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulixertinib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulixertinib GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulixertinib GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	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

35143273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58641927

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 Ulixertinib (HMDB0259400)

MOL for HMDB0259400 (Ulixertinib)

3D MOL for HMDB0259400 (Ulixertinib)

3D SDF for HMDB0259400 (Ulixertinib)

3D-SDF for HMDB0259400 (Ulixertinib)

PDB for HMDB0259400 (Ulixertinib)

3D PDB for HMDB0259400 (Ulixertinib)

SMILES for HMDB0259400 (Ulixertinib)

INCHI for HMDB0259400 (Ulixertinib)

Structure for HMDB0259400 (Ulixertinib)

3D Structure for HMDB0259400 (Ulixertinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra