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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:43:14 UTC

Update Date

2021-09-26 23:00:55 UTC

HMDB ID

HMDB0249829

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cetamolol

Description

Cetamolol, also known as betacor or cetamolol HCL, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on Cetamolol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cetamolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cetamolol 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

HMDB0249829
     RDKit          3D
Cetamolol
 48 48  0  0  0  0  0  0  0  0999 V2000
    6.8593    1.6078   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    0.9545   -0.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    1.5743    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062    2.7128    0.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    0.9695    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.1570    0.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -1.3141    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -2.4661    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -3.6519   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -3.7125   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.6111   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -1.4103   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -0.2858   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    0.3462   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.0316    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.3110   -0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.9564   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    0.6316   -0.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158    0.7074    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693   -0.0576   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    0.1062    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519    2.1337    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    1.8874   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    0.8985   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1687    2.5026   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    0.0393   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    0.9794    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.8177    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -2.3649    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -4.4969   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -4.6419   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -2.7136   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.4883   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.4517   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    0.0697    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -1.7457   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    1.0258   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    1.9758   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.5285   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -1.1016   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    0.4438   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628   -0.0630    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.7789    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -0.9146    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413    0.0291    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    2.2243    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515    2.3286   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    2.8816    0.3479 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 12  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END


  Mrv1652309112108432D          

 22 22  0  0  0  0            999 V2000
   -3.5724    2.0625    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
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
   -0.7145    1.2375    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
    0.7145    1.2375    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.1434    1.2375    0.0000 C   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
    2.8579    0.0000    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   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
   -0.7145    0.4125    0.0000 O   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
  2  5  1  0  0  0  0
  5  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249829

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)COC1=CC=CC=C1OCC(O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)

> <INCHI_KEY>
UWCBNAVPISMFJZ-UHFFFAOYSA-N

> <FORMULA>
C16H26N2O4

> <MOLECULAR_WEIGHT>
310.394

> <EXACT_MASS>
310.189257325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.41306182146216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy}-N-methylacetamide

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.6118413356666663

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.074791882085183

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.028071291772296

> <JCHEM_PKA_STRONGEST_BASIC>
9.759515484795772

> <JCHEM_POLAR_SURFACE_AREA>
79.82000000000001

> <JCHEM_REFRACTIVITY>
84.2804

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetamolol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249829
     RDKit          3D
Cetamolol
 48 48  0  0  0  0  0  0  0  0999 V2000
    6.8593    1.6078   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    0.9545   -0.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    1.5743    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062    2.7128    0.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    0.9695    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.1570    0.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -1.3141    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -2.4661    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -3.6519   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -3.7125   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.6111   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -1.4103   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -0.2858   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    0.3462   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.0316    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.3110   -0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.9564   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    0.6316   -0.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158    0.7074    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693   -0.0576   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    0.1062    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519    2.1337    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    1.8874   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    0.8985   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1687    2.5026   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    0.0393   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    0.9794    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.8177    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -2.3649    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -4.4969   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -4.6419   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -2.7136   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.4883   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.4517   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    0.0697    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -1.7457   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    1.0258   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    1.9758   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.5285   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -1.1016   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    0.4438   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628   -0.0630    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.7789    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -0.9146    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413    0.0291    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    2.2243    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515    2.3286   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    2.8816    0.3479 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 12  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  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      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.105   1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.565   4.414   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22    7                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0249829
HETATM    1  C1  UNL     1       6.859   1.608  -1.192  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.694   0.954  -0.559  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.029   1.574   0.489  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.406   2.713   0.928  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.844   0.970   1.183  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.433  -0.157   0.763  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.034  -1.314   0.339  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.834  -2.466   0.293  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.346  -3.652  -0.177  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.054  -3.713  -0.609  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.201  -2.611  -0.599  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.658  -1.410  -0.134  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.955  -0.286  -0.085  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.135   0.346  -0.374  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.545  -0.032   0.036  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.811  -1.311  -0.470  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.446   0.956  -0.784  1.00  0.00           C  
HETATM   18  N2  UNL     1      -3.762   0.632  -0.784  1.00  0.00           N  
HETATM   19  C13 UNL     1      -4.716   0.707   0.200  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.969  -0.058  -0.328  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.434   0.106   1.544  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.252   2.134   0.381  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.625   1.887  -2.240  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.723   0.899  -1.097  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.169   2.503  -0.612  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.434   0.039  -0.960  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.202   0.979   2.293  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.033   1.818   1.182  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.887  -2.365   0.651  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.022  -4.497  -0.188  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.668  -4.642  -0.987  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.181  -2.714  -0.958  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.024   1.488  -0.132  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.256   0.452  -1.566  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.773   0.070   1.057  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.583  -1.746  -0.062  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.989   1.026  -1.823  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.209   1.976  -0.369  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.225   0.528  -1.729  1.00  0.00           H  
HETATM   40  H18 UNL     1      -5.624  -1.102  -0.607  1.00  0.00           H  
HETATM   41  H19 UNL     1      -6.215   0.444  -1.278  1.00  0.00           H  
HETATM   42  H20 UNL     1      -6.763  -0.063   0.393  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.828   0.779   2.207  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.082  -0.915   1.524  1.00  0.00           H  
HETATM   45  H23 UNL     1      -5.441   0.029   2.111  1.00  0.00           H  
HETATM   46  H24 UNL     1      -5.811   2.224   1.312  1.00  0.00           H  
HETATM   47  H25 UNL     1      -5.952   2.329  -0.473  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.448   2.882   0.348  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26
CONECT    3    4    4    5
CONECT    5    6   27   28
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13
CONECT   13   14
CONECT   14   15   33   34
CONECT   15   16   17   35
CONECT   16   36
CONECT   17   18   37   38
CONECT   18   19   39
CONECT   19   20   21   22
CONECT   20   40   41   42
CONECT   21   43   44   45
CONECT   22   46   47   48
END

HMDB0249829
     RDKit          3D
Cetamolol
 48 48  0  0  0  0  0  0  0  0999 V2000
    6.8593    1.6078   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    0.9545   -0.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    1.5743    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062    2.7128    0.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    0.9695    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.1570    0.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -1.3141    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -2.4661    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -3.6519   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -3.7125   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.6111   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -1.4103   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -0.2858   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    0.3462   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.0316    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.3110   -0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.9564   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    0.6316   -0.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158    0.7074    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693   -0.0576   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    0.1062    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519    2.1337    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    1.8874   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    0.8985   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1687    2.5026   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    0.0393   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    0.9794    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.8177    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -2.3649    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -4.4969   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -4.6419   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -2.7136   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.4883   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.4517   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    0.0697    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -1.7457   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    1.0258   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    1.9758   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.5285   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -1.1016   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    0.4438   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628   -0.0630    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.7789    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -0.9146    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413    0.0291    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    2.2243    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515    2.3286   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    2.8816    0.3479 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 12  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy}-N-methylethanimidate	HMDB
Betacor	HMDB
Cetamolol HCL	HMDB

Chemical Formula

C₁₆H₂₆N₂O₄

Average Molecular Weight

310.394

Monoisotopic Molecular Weight

310.189257325

IUPAC Name

2-{2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy}-N-methylacetamide

Traditional Name

cetamolol

CAS Registry Number

Not Available

SMILES

CNC(=O)COC1=CC=CC=C1OCC(O)CNC(C)(C)C

InChI Identifier

InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)

InChI Key

UWCBNAVPISMFJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
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	1.05	ALOGPS
logP	0.61	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	84.28 m³·mol⁻¹	ChemAxon
Polarizability	34.41 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]+	172.31	30932474
DeepCCS	[M-H]-	169.952	30932474
DeepCCS	[M-2H]-	202.838	30932474
DeepCCS	[M+Na]+	178.403	30932474
AllCCS	[M+H]+	175.7	32859911
AllCCS	[M+H-H2O]+	172.9	32859911
AllCCS	[M+NH4]+	178.4	32859911
AllCCS	[M+Na]+	179.1	32859911
AllCCS	[M-H]-	176.2	32859911
AllCCS	[M+Na-2H]-	176.9	32859911
AllCCS	[M+HCOO]-	177.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.1683 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.25 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cetamolol,1TMS,isomer #1	CNC(=O)COC1=CC=CC=C1OCC(CNC(C)(C)C)O[Si](C)(C)C	2380.3	Semi standard non polar	33892256
Cetamolol,1TMS,isomer #1	CNC(=O)COC1=CC=CC=C1OCC(CNC(C)(C)C)O[Si](C)(C)C	2424.9	Standard non polar	33892256
Cetamolol,1TMS,isomer #1	CNC(=O)COC1=CC=CC=C1OCC(CNC(C)(C)C)O[Si](C)(C)C	3059.7	Standard polar	33892256
Cetamolol,2TMS,isomer #1	CN(C(=O)COC1=CC=CC=C1OCC(CNC(C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2411.3	Semi standard non polar	33892256
Cetamolol,2TMS,isomer #1	CN(C(=O)COC1=CC=CC=C1OCC(CNC(C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2520.3	Standard non polar	33892256
Cetamolol,2TMS,isomer #1	CN(C(=O)COC1=CC=CC=C1OCC(CNC(C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2866.4	Standard polar	33892256
Cetamolol,2TMS,isomer #2	CNC(=O)COC1=CC=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2590.4	Semi standard non polar	33892256
Cetamolol,2TMS,isomer #2	CNC(=O)COC1=CC=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2586.4	Standard non polar	33892256
Cetamolol,2TMS,isomer #2	CNC(=O)COC1=CC=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2973.1	Standard polar	33892256
Cetamolol,2TMS,isomer #3	CN(C(=O)COC1=CC=CC=C1OCC(O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2565.3	Semi standard non polar	33892256
Cetamolol,2TMS,isomer #3	CN(C(=O)COC1=CC=CC=C1OCC(O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2687.0	Standard non polar	33892256
Cetamolol,2TMS,isomer #3	CN(C(=O)COC1=CC=CC=C1OCC(O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3002.9	Standard polar	33892256
Cetamolol,3TMS,isomer #1	CN(C(=O)COC1=CC=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2630.1	Semi standard non polar	33892256
Cetamolol,3TMS,isomer #1	CN(C(=O)COC1=CC=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2680.4	Standard non polar	33892256
Cetamolol,3TMS,isomer #1	CN(C(=O)COC1=CC=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2792.6	Standard polar	33892256
Cetamolol,2TBDMS,isomer #1	CN(C(=O)COC1=CC=CC=C1OCC(CNC(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2871.7	Semi standard non polar	33892256
Cetamolol,2TBDMS,isomer #1	CN(C(=O)COC1=CC=CC=C1OCC(CNC(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2948.8	Standard non polar	33892256
Cetamolol,2TBDMS,isomer #1	CN(C(=O)COC1=CC=CC=C1OCC(CNC(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3049.4	Standard polar	33892256
Cetamolol,2TBDMS,isomer #2	CNC(=O)COC1=CC=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3089.4	Semi standard non polar	33892256
Cetamolol,2TBDMS,isomer #2	CNC(=O)COC1=CC=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2996.6	Standard non polar	33892256
Cetamolol,2TBDMS,isomer #2	CNC(=O)COC1=CC=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3110.3	Standard polar	33892256
Cetamolol,2TBDMS,isomer #3	CN(C(=O)COC1=CC=CC=C1OCC(O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3079.4	Semi standard non polar	33892256
Cetamolol,2TBDMS,isomer #3	CN(C(=O)COC1=CC=CC=C1OCC(O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3071.3	Standard non polar	33892256
Cetamolol,2TBDMS,isomer #3	CN(C(=O)COC1=CC=CC=C1OCC(O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3144.5	Standard polar	33892256
Cetamolol,3TBDMS,isomer #1	CN(C(=O)COC1=CC=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3332.7	Semi standard non polar	33892256
Cetamolol,3TBDMS,isomer #1	CN(C(=O)COC1=CC=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3253.5	Standard non polar	33892256
Cetamolol,3TBDMS,isomer #1	CN(C(=O)COC1=CC=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cetamolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-9340000000-829f4f0f82cb7cde7654	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetamolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetamolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetamolol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetamolol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetamolol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetamolol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetamolol 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetamolol 10V, Positive-QTOF	splash10-03di-2029000000-64bed13bdad8b46d39d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetamolol 20V, Positive-QTOF	splash10-00di-9341000000-cecd8a23a3b05df62a57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetamolol 40V, Positive-QTOF	splash10-0a4i-9100000000-2bf9400890843098f494	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetamolol 10V, Negative-QTOF	splash10-0a6r-3897000000-f3184367fcda13825739	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetamolol 20V, Negative-QTOF	splash10-0a4l-6900000000-e646d94580a4027b6278	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetamolol 40V, Negative-QTOF	splash10-0bta-5900000000-10b76619e576414a6f5e	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

48483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cetamolol

METLIN ID

Not Available

PubChem Compound

53698

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 Cetamolol (HMDB0249829)

MOL for HMDB0249829 (Cetamolol)

3D MOL for HMDB0249829 (Cetamolol)

3D SDF for HMDB0249829 (Cetamolol)

3D-SDF for HMDB0249829 (Cetamolol)

PDB for HMDB0249829 (Cetamolol)

3D PDB for HMDB0249829 (Cetamolol)

SMILES for HMDB0249829 (Cetamolol)

INCHI for HMDB0249829 (Cetamolol)

Structure for HMDB0249829 (Cetamolol)

3D Structure for HMDB0249829 (Cetamolol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra