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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:14:00 UTC

Update Date

2021-09-26 23:01:35 UTC

HMDB ID

HMDB0250249

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cimaterol

Description

2-amino-5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzonitrile belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. Based on a literature review very few articles have been published on 2-amino-5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cimaterol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cimaterol 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

HMDB0250249
     RDKit          3D
Cimaterol
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.0931    0.9941   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439   -0.2785   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -1.3087    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -0.0523   -0.8751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    0.4041    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    1.0533    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    1.4652    1.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    0.3425    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -0.8387   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.4204   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.7763   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -1.3077   -0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    0.4287    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.0910    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    1.6401    1.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.9791    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    0.8828    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602    1.2720   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776    1.8641   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -0.6465   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522   -0.9976    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -2.3184    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -1.4643    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -0.9908   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.5658    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    0.9812    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    1.9993   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    2.4350    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.3979   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -2.3566   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -1.0363    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -2.0038   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    1.9282    1.0652 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  3  0
 13 16  2  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 16 33  1  0
M  END

  Mrv1572004221604522D          

 16 16  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  3  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250249

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NCC(O)C1=CC(C#N)=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3

> <INCHI_KEY>
BUXRLJCGHZZYNE-UHFFFAOYSA-N

> <FORMULA>
C12H17N3O

> <MOLECULAR_WEIGHT>
219.288

> <EXACT_MASS>
219.137162179

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.120278808946104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzonitrile

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.7018129173333341

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.111284527822434

> <JCHEM_PKA_STRONGEST_BASIC>
9.574555710763502

> <JCHEM_POLAR_SURFACE_AREA>
82.07000000000001

> <JCHEM_REFRACTIVITY>
64.85790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cimaterol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250249
     RDKit          3D
Cimaterol
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.0931    0.9941   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439   -0.2785   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -1.3087    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -0.0523   -0.8751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    0.4041    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    1.0533    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    1.4652    1.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    0.3425    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -0.8387   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.4204   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.7763   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -1.3077   -0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    0.4287    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.0910    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    1.6401    1.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.9791    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    0.8828    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602    1.2720   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776    1.8641   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -0.6465   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522   -0.9976    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -2.3184    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -1.4643    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -0.9908   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.5658    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    0.9812    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    1.9993   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    2.4350    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.3979   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -2.3566   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -1.0363    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -2.0038   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    1.9282    1.0652 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  3  0
 13 16  2  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 16 33  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -10.669  -0.000   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -9.336   3.850   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -1.334   0.770   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    9                                                       
CONECT    4    3   11                                                       
CONECT    5    9   10                                                       
CONECT    6   10   13                                                       
CONECT    7   12   15                                                       
CONECT    8    1    2   15                                                  
CONECT    9    3    5   12                                                  
CONECT   10    5    6   11                                                  
CONECT   11    4   10   14                                                  
CONECT   12    7    9   16                                                  
CONECT   13    6                                                            
CONECT   14   11                                                            
CONECT   15    7    8                                                       
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0250249
HETATM    1  C1  UNL     1      -4.093   0.994  -0.491  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.344  -0.279  -0.773  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.705  -1.309   0.253  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.886  -0.052  -0.875  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.358   0.404   0.359  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.045   1.053   0.387  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.131   1.465   1.774  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.191   0.342   0.103  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.376  -0.839  -0.531  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.631  -1.420  -0.756  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.760  -0.776  -0.318  1.00  0.00           C  
HETATM   12  N2  UNL     1       5.054  -1.308  -0.516  1.00  0.00           N  
HETATM   13  C10 UNL     1       3.617   0.429   0.334  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.825   1.091   0.800  1.00  0.00           C  
HETATM   15  N3  UNL     1       5.789   1.640   1.181  1.00  0.00           N  
HETATM   16  C12 UNL     1       2.390   0.979   0.544  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.799   0.883   0.376  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.760   1.272  -1.362  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.478   1.864  -0.271  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.658  -0.646  -1.770  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.552  -0.998   1.294  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.262  -2.318   0.039  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.826  -1.464   0.151  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.506  -0.991  -1.201  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.239  -0.566   0.984  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.121   0.981   0.969  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.009   1.999  -0.229  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.116   2.435   1.828  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.545  -1.398  -0.887  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.749  -2.357  -1.261  1.00  0.00           H  
HETATM   31  H15 UNL     1       5.875  -1.036   0.068  1.00  0.00           H  
HETATM   32  H16 UNL     1       5.252  -2.004  -1.266  1.00  0.00           H  
HETATM   33  H17 UNL     1       2.339   1.928   1.065  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5   24
CONECT    5    6   25   26
CONECT    6    7    8   27
CONECT    7   28
CONECT    8    9    9   16
CONECT    9   10   29
CONECT   10   11   11   30
CONECT   11   12   13
CONECT   12   31   32
CONECT   13   14   16   16
CONECT   14   15   15   15
CONECT   16   33
END

HMDB0250249
     RDKit          3D
Cimaterol
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.0931    0.9941   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439   -0.2785   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -1.3087    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -0.0523   -0.8751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    0.4041    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    1.0533    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    1.4652    1.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    0.3425    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -0.8387   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.4204   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.7763   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -1.3077   -0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    0.4287    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.0910    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    1.6401    1.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.9791    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    0.8828    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602    1.2720   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776    1.8641   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -0.6465   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522   -0.9976    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -2.3184    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -1.4643    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -0.9908   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.5658    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    0.9812    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    1.9993   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    2.4350    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.3979   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -2.3566   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -1.0363    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -2.0038   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    1.9282    1.0652 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  3  0
 13 16  2  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 16 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AB-a-663ac-263780cimaterol	ChEMBL
5-(1-Hydroxy-2-(isopropylamino)ethyl)anthranilonitrile	MeSH
Cimatrol	MeSH

Chemical Formula

C₁₂H₁₇N₃O

Average Molecular Weight

219.288

Monoisotopic Molecular Weight

219.137162179

IUPAC Name

2-amino-5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzonitrile

Traditional Name

cimaterol

CAS Registry Number

Not Available

SMILES

CC(C)NCC(O)C1=CC(C#N)=C(N)C=C1

InChI Identifier

InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3

InChI Key

BUXRLJCGHZZYNE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzonitriles

Direct Parent

Benzonitriles

Alternative Parents

Substituents

Benzonitrile
Aniline or substituted anilines
Aralkylamine
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Carbonitrile
Nitrile
Secondary amine
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.63	ALOGPS
logP	0.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.11	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.86 m³·mol⁻¹	ChemAxon
Polarizability	24.12 Å³	ChemAxon
Number of Rings	1	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]+	157.159	30932474
DeepCCS	[M-H]-	154.801	30932474
DeepCCS	[M-2H]-	187.808	30932474
DeepCCS	[M+Na]+	163.252	30932474
AllCCS	[M+H]+	151.9	32859911
AllCCS	[M+H-H2O]+	148.2	32859911
AllCCS	[M+NH4]+	155.3	32859911
AllCCS	[M+Na]+	156.3	32859911
AllCCS	[M-H]-	153.4	32859911
AllCCS	[M+Na-2H]-	154.0	32859911
AllCCS	[M+HCOO]-	154.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cimaterol	CC(C)NCC(O)C1=CC(C#N)=C(N)C=C1	3029.8	Standard polar	33892256
Cimaterol	CC(C)NCC(O)C1=CC(C#N)=C(N)C=C1	1837.8	Standard non polar	33892256
Cimaterol	CC(C)NCC(O)C1=CC(C#N)=C(N)C=C1	2026.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cimaterol,2TMS,isomer #1	CC(C)NCC(O[Si](C)(C)C)C1=CC=C(N[Si](C)(C)C)C(C#N)=C1	2128.7	Semi standard non polar	33892256
Cimaterol,2TMS,isomer #1	CC(C)NCC(O[Si](C)(C)C)C1=CC=C(N[Si](C)(C)C)C(C#N)=C1	2120.7	Standard non polar	33892256
Cimaterol,2TMS,isomer #1	CC(C)NCC(O[Si](C)(C)C)C1=CC=C(N[Si](C)(C)C)C(C#N)=C1	2665.0	Standard polar	33892256
Cimaterol,2TMS,isomer #2	CC(C)N(CC(O[Si](C)(C)C)C1=CC=C(N)C(C#N)=C1)[Si](C)(C)C	2209.8	Semi standard non polar	33892256
Cimaterol,2TMS,isomer #2	CC(C)N(CC(O[Si](C)(C)C)C1=CC=C(N)C(C#N)=C1)[Si](C)(C)C	2193.4	Standard non polar	33892256
Cimaterol,2TMS,isomer #2	CC(C)N(CC(O[Si](C)(C)C)C1=CC=C(N)C(C#N)=C1)[Si](C)(C)C	2894.0	Standard polar	33892256
Cimaterol,2TMS,isomer #3	CC(C)N(CC(O)C1=CC=C(N[Si](C)(C)C)C(C#N)=C1)[Si](C)(C)C	2310.4	Semi standard non polar	33892256
Cimaterol,2TMS,isomer #3	CC(C)N(CC(O)C1=CC=C(N[Si](C)(C)C)C(C#N)=C1)[Si](C)(C)C	2306.7	Standard non polar	33892256
Cimaterol,2TMS,isomer #3	CC(C)N(CC(O)C1=CC=C(N[Si](C)(C)C)C(C#N)=C1)[Si](C)(C)C	2806.6	Standard polar	33892256
Cimaterol,2TMS,isomer #4	CC(C)NCC(O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C#N)=C1	2144.3	Semi standard non polar	33892256
Cimaterol,2TMS,isomer #4	CC(C)NCC(O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C#N)=C1	2229.6	Standard non polar	33892256
Cimaterol,2TMS,isomer #4	CC(C)NCC(O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C#N)=C1	2752.5	Standard polar	33892256
Cimaterol,3TMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C)C1=CC=C(N[Si](C)(C)C)C(C#N)=C1)[Si](C)(C)C	2302.3	Semi standard non polar	33892256
Cimaterol,3TMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C)C1=CC=C(N[Si](C)(C)C)C(C#N)=C1)[Si](C)(C)C	2226.2	Standard non polar	33892256
Cimaterol,3TMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C)C1=CC=C(N[Si](C)(C)C)C(C#N)=C1)[Si](C)(C)C	2600.2	Standard polar	33892256
Cimaterol,3TMS,isomer #2	CC(C)NCC(O[Si](C)(C)C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C#N)=C1	2051.1	Semi standard non polar	33892256
Cimaterol,3TMS,isomer #2	CC(C)NCC(O[Si](C)(C)C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C#N)=C1	2218.2	Standard non polar	33892256
Cimaterol,3TMS,isomer #2	CC(C)NCC(O[Si](C)(C)C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C#N)=C1	2488.1	Standard polar	33892256
Cimaterol,3TMS,isomer #3	CC(C)N(CC(O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C#N)=C1)[Si](C)(C)C	2239.4	Semi standard non polar	33892256
Cimaterol,3TMS,isomer #3	CC(C)N(CC(O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C#N)=C1)[Si](C)(C)C	2417.2	Standard non polar	33892256
Cimaterol,3TMS,isomer #3	CC(C)N(CC(O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C#N)=C1)[Si](C)(C)C	2638.2	Standard polar	33892256
Cimaterol,4TMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C#N)=C1)[Si](C)(C)C	2312.7	Semi standard non polar	33892256
Cimaterol,4TMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C#N)=C1)[Si](C)(C)C	2318.3	Standard non polar	33892256
Cimaterol,4TMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C#N)=C1)[Si](C)(C)C	2432.1	Standard polar	33892256
Cimaterol,2TBDMS,isomer #1	CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(C#N)=C1	2591.3	Semi standard non polar	33892256
Cimaterol,2TBDMS,isomer #1	CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(C#N)=C1	2553.9	Standard non polar	33892256
Cimaterol,2TBDMS,isomer #1	CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(C#N)=C1	2840.3	Standard polar	33892256
Cimaterol,2TBDMS,isomer #2	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N)C(C#N)=C1)[Si](C)(C)C(C)(C)C	2717.5	Semi standard non polar	33892256
Cimaterol,2TBDMS,isomer #2	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N)C(C#N)=C1)[Si](C)(C)C(C)(C)C	2638.2	Standard non polar	33892256
Cimaterol,2TBDMS,isomer #2	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N)C(C#N)=C1)[Si](C)(C)C(C)(C)C	3004.7	Standard polar	33892256
Cimaterol,2TBDMS,isomer #3	CC(C)N(CC(O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(C#N)=C1)[Si](C)(C)C(C)(C)C	2774.6	Semi standard non polar	33892256
Cimaterol,2TBDMS,isomer #3	CC(C)N(CC(O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(C#N)=C1)[Si](C)(C)C(C)(C)C	2738.6	Standard non polar	33892256
Cimaterol,2TBDMS,isomer #3	CC(C)N(CC(O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(C#N)=C1)[Si](C)(C)C(C)(C)C	2948.3	Standard polar	33892256
Cimaterol,2TBDMS,isomer #4	CC(C)NCC(O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C#N)=C1	2613.9	Semi standard non polar	33892256
Cimaterol,2TBDMS,isomer #4	CC(C)NCC(O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C#N)=C1	2634.5	Standard non polar	33892256
Cimaterol,2TBDMS,isomer #4	CC(C)NCC(O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C#N)=C1	2884.7	Standard polar	33892256
Cimaterol,3TBDMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(C#N)=C1)[Si](C)(C)C(C)(C)C	3006.0	Semi standard non polar	33892256
Cimaterol,3TBDMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(C#N)=C1)[Si](C)(C)C(C)(C)C	2863.0	Standard non polar	33892256
Cimaterol,3TBDMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(C#N)=C1)[Si](C)(C)C(C)(C)C	2890.6	Standard polar	33892256
Cimaterol,3TBDMS,isomer #2	CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C#N)=C1	2778.5	Semi standard non polar	33892256
Cimaterol,3TBDMS,isomer #2	CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C#N)=C1	2814.4	Standard non polar	33892256
Cimaterol,3TBDMS,isomer #2	CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C#N)=C1	2780.4	Standard polar	33892256
Cimaterol,3TBDMS,isomer #3	CC(C)N(CC(O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C#N)=C1)[Si](C)(C)C(C)(C)C	2934.0	Semi standard non polar	33892256
Cimaterol,3TBDMS,isomer #3	CC(C)N(CC(O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C#N)=C1)[Si](C)(C)C(C)(C)C	2975.8	Standard non polar	33892256
Cimaterol,3TBDMS,isomer #3	CC(C)N(CC(O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C#N)=C1)[Si](C)(C)C(C)(C)C	2890.9	Standard polar	33892256
Cimaterol,4TBDMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C#N)=C1)[Si](C)(C)C(C)(C)C	3187.0	Semi standard non polar	33892256
Cimaterol,4TBDMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C#N)=C1)[Si](C)(C)C(C)(C)C	3096.7	Standard non polar	33892256
Cimaterol,4TBDMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C#N)=C1)[Si](C)(C)C(C)(C)C	2805.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cimaterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-9810000000-5c0c2e497d7279e208ef	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimaterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimaterol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimaterol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimaterol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimaterol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimaterol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimaterol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cimaterol 30V, Positive-QTOF	splash10-0w29-0790000000-52041ee5567b4b73271d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cimaterol 60V, Positive-QTOF	splash10-01ox-0900000000-7cb55043bf16bd2afedc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cimaterol 45V, Positive-QTOF	splash10-03di-0900000000-6766c220ffbfd33206c2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cimaterol 120V, Positive-QTOF	splash10-014r-5900000000-8b2026bb64fc61489569	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cimaterol 15V, Positive-QTOF	splash10-0udi-0190000000-928e44bb2de5bba68623	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cimaterol 75V, Positive-QTOF	splash10-00kf-0900000000-a4d357968e9cf3b02e19	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cimaterol 90V, Positive-QTOF	splash10-014l-0900000000-6a3243479a4f754d0f7a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimaterol 10V, Positive-QTOF	splash10-0uk9-0490000000-f0584ef255a431b551e8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimaterol 20V, Positive-QTOF	splash10-0ikl-0920000000-9cbe36cd95305cb30f97	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimaterol 40V, Positive-QTOF	splash10-03dl-4900000000-9c3fe2f0c24ebcc3d818	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimaterol 10V, Negative-QTOF	splash10-014i-1190000000-1b987bdab24b7917c1ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimaterol 20V, Negative-QTOF	splash10-0ldi-5590000000-e84ae85eadec75e560b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimaterol 40V, Negative-QTOF	splash10-0aor-8900000000-17b4a00cad718a943ee8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimaterol 10V, Positive-QTOF	splash10-0uk9-0390000000-2c2b2e44706991a48981	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimaterol 20V, Positive-QTOF	splash10-03di-0900000000-b815f5c5941b2612bf74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimaterol 40V, Positive-QTOF	splash10-0bvi-3900000000-5c3f3a73ae8ea316c417	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimaterol 10V, Negative-QTOF	splash10-014i-0090000000-571ca92a58b554034ef4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimaterol 20V, Negative-QTOF	splash10-0aou-3910000000-21d6e822d938a0c6986f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimaterol 40V, Negative-QTOF	splash10-014i-0900000000-8d5895a10513462f0b88	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

2653

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Cimaterol (HMDB0250249)

MOL for HMDB0250249 (Cimaterol)

3D MOL for HMDB0250249 (Cimaterol)

3D SDF for HMDB0250249 (Cimaterol)

3D-SDF for HMDB0250249 (Cimaterol)

PDB for HMDB0250249 (Cimaterol)

3D PDB for HMDB0250249 (Cimaterol)

SMILES for HMDB0250249 (Cimaterol)

INCHI for HMDB0250249 (Cimaterol)

Structure for HMDB0250249 (Cimaterol)

3D Structure for HMDB0250249 (Cimaterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra