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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:08:42 UTC

Update Date

2021-09-26 23:13:29 UTC

HMDB ID

HMDB0257245

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ritobegron

Description

Ritobegron belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review a significant number of articles have been published on Ritobegron. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ritobegron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ritobegron 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


  Mrv1652309112120092D          

 27 28  0  0  0  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    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
   -2.1434   -2.0625    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
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    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
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   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
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  1  0  0  0  0
  5 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0257245
     RDKit          3D
Ritobegron
 54 55  0  0  0  0  0  0  0  0999 V2000
   -1.6227    1.8106   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.7370   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    0.4345   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009   -0.5486    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708   -0.8304   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2871   -0.1329   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -0.3267   -2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126   -1.0873   -2.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127    0.3922   -3.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -1.2842    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -2.3431    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.9798    1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    0.0023    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.2568    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.3504    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -0.1894    0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    1.1498    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    1.7371   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    1.1278    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.6430    2.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.4302    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    1.1383   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    0.5058   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -0.8715   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1729   -1.5119   -2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -1.6192   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -0.9367    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    2.2456   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    1.4781   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    2.6418   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    1.0476   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3233   -0.5184   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597    0.9516   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    0.8450   -3.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -3.1530    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7982   -1.9162    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -2.7879    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -1.5459    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -0.2783    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.3252    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -1.4641    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -0.0906   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -0.6638    1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    1.8607    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360    1.3544   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    1.5203   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    2.8616   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    2.1904    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.3435    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    2.2346   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    1.0670   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095   -1.6794   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -2.7196   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -1.5808    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 13  2  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END


  Mrv1652309112120092D          

 27 28  0  0  0  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    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
   -2.1434   -2.0625    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
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    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
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   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
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  1  0  0  0  0
  5 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257245

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NCCC1=CC(C)=C(OCC(O)=O)C=C1C)C(O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)

> <INCHI_KEY>
VMMYRRFPMAGXNP-UHFFFAOYSA-N

> <FORMULA>
C21H27NO5

> <MOLECULAR_WEIGHT>
373.449

> <EXACT_MASS>
373.188922973

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.26197699215702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2-{[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)-2,5-dimethylphenoxy]acetic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
0.9010047507158356

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.216177182925863

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.734903953415511

> <JCHEM_PKA_STRONGEST_BASIC>
10.00733012977074

> <JCHEM_POLAR_SURFACE_AREA>
99.02

> <JCHEM_REFRACTIVITY>
103.666

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)-2,5-dimethylphenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257245
     RDKit          3D
Ritobegron
 54 55  0  0  0  0  0  0  0  0999 V2000
   -1.6227    1.8106   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.7370   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    0.4345   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009   -0.5486    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708   -0.8304   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2871   -0.1329   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -0.3267   -2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126   -1.0873   -2.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127    0.3922   -3.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -1.2842    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -2.3431    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.9798    1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    0.0023    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.2568    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.3504    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -0.1894    0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    1.1498    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    1.7371   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    1.1278    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.6430    2.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.4302    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    1.1383   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    0.5058   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -0.8715   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1729   -1.5119   -2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -1.6192   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -0.9367    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    2.2456   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    1.4781   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    2.6418   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    1.0476   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3233   -0.5184   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597    0.9516   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    0.8450   -3.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -3.1530    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7982   -1.9162    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -2.7879    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -1.5459    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -0.2783    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.3252    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -1.4641    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -0.0906   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -0.6638    1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    1.8607    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360    1.3544   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    1.5203   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    2.8616   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    2.1904    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.3435    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    2.2346   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    1.0670   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095   -1.6794   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -2.7196   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -1.5808    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 13  2  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  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      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   13                                                            
CONECT   22    5                                                            
CONECT   23    4   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0257245
HETATM    1  C1  UNL     1      -1.623   1.811  -0.727  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.429   0.737  -0.082  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.709   0.435  -0.547  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.501  -0.549   0.008  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.771  -0.830  -0.472  1.00  0.00           O  
HETATM    6  C5  UNL     1      -6.287  -0.133  -1.557  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.511  -0.327  -2.793  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.513  -1.087  -2.919  1.00  0.00           O  
HETATM    9  O3  UNL     1      -5.913   0.392  -3.928  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.005  -1.284   1.095  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.861  -2.343   1.692  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.755  -0.980   1.540  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.962   0.002   0.985  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.612   0.257   1.547  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.380  -0.350   0.581  1.00  0.00           C  
HETATM   16  N1  UNL     1       1.743  -0.189   0.971  1.00  0.00           N  
HETATM   17  C13 UNL     1       2.235   1.150   0.940  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.211   1.737  -0.452  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.665   1.128   1.486  1.00  0.00           C  
HETATM   20  O4  UNL     1       3.680   0.643   2.791  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.579   0.430   0.569  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.381   1.138  -0.287  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.236   0.506  -1.151  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.291  -0.872  -1.156  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.173  -1.512  -2.046  1.00  0.00           O  
HETATM   26  C20 UNL     1       5.501  -1.619  -0.309  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.639  -0.937   0.558  1.00  0.00           C  
HETATM   28  H1  UNL     1      -0.870   2.246  -0.061  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.188   1.478  -1.690  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.324   2.642  -0.990  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.037   1.048  -1.378  1.00  0.00           H  
HETATM   32  H5  UNL     1      -7.323  -0.518  -1.777  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.360   0.952  -1.287  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.815   0.845  -3.979  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.082  -3.153   0.966  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.798  -1.916   2.142  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.308  -2.788   2.550  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.369  -1.546   2.378  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.471  -0.278   2.513  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.503   1.325   1.712  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.178  -1.464   0.632  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.152  -0.091  -0.467  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.923  -0.664   1.859  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.670   1.861   1.593  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.036   1.354  -1.087  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.268   1.520  -0.989  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.259   2.862  -0.397  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.046   2.190   1.581  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.722  -0.344   2.760  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.348   2.235  -0.294  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.885   1.067  -1.843  1.00  0.00           H  
HETATM   52  H25 UNL     1       8.110  -1.679  -1.663  1.00  0.00           H  
HETATM   53  H26 UNL     1       5.543  -2.720  -0.312  1.00  0.00           H  
HETATM   54  H27 UNL     1       4.048  -1.581   1.192  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   13
CONECT    3    4   31
CONECT    4    5   10   10
CONECT    5    6
CONECT    6    7   32   33
CONECT    7    8    8    9
CONECT    9   34
CONECT   10   11   12
CONECT   11   35   36   37
CONECT   12   13   13   38
CONECT   13   14
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43
CONECT   17   18   19   44
CONECT   18   45   46   47
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   22   27
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   26
CONECT   25   52
CONECT   26   27   27   53
CONECT   27   54
END

HMDB0257245
     RDKit          3D
Ritobegron
 54 55  0  0  0  0  0  0  0  0999 V2000
   -1.6227    1.8106   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.7370   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    0.4345   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009   -0.5486    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708   -0.8304   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2871   -0.1329   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -0.3267   -2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126   -1.0873   -2.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127    0.3922   -3.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -1.2842    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -2.3431    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.9798    1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    0.0023    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.2568    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.3504    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -0.1894    0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    1.1498    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    1.7371   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    1.1278    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.6430    2.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.4302    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    1.1383   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    0.5058   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -0.8715   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1729   -1.5119   -2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -1.6192   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -0.9367    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    2.2456   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    1.4781   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    2.6418   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    1.0476   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3233   -0.5184   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597    0.9516   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    0.8450   -3.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -3.1530    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7982   -1.9162    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -2.7879    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -1.5459    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -0.2783    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.3252    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -1.4641    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -0.0906   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -0.6638    1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    1.8607    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360    1.3544   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    1.5203   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    2.8616   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    2.1904    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.3435    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    2.2346   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    1.0670   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095   -1.6794   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -2.7196   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -1.5808    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 13  2  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4-(2-{[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)-2,5-dimethylphenoxy]acetate	HMDB

Chemical Formula

C₂₁H₂₇NO₅

Average Molecular Weight

373.449

Monoisotopic Molecular Weight

373.188922973

IUPAC Name

2-[4-(2-{[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)-2,5-dimethylphenoxy]acetic acid

Traditional Name

4-(2-{[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)-2,5-dimethylphenoxyacetic acid

CAS Registry Number

Not Available

SMILES

CC(NCCC1=CC(C)=C(OCC(O)=O)C=C1C)C(O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)

InChI Key

VMMYRRFPMAGXNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Phenethylamine
Phenylpropane
Phenoxy compound
Phenol ether
P-xylene
Xylene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Amine
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 (HMDB: HMDB0257245)

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	1.79	ALOGPS
logP	0.9	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	10.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.02 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	103.67 m³·mol⁻¹	ChemAxon
Polarizability	41.26 Å³	ChemAxon
Number of Rings	2	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]+	193.769	30932474
DeepCCS	[M-H]-	191.212	30932474
DeepCCS	[M-2H]-	225.827	30932474
DeepCCS	[M+Na]+	201.815	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ritobegron	CC(NCCC1=CC(C)=C(OCC(O)=O)C=C1C)C(O)C1=CC=C(O)C=C1	4763.2	Standard polar	33892256
Ritobegron	CC(NCCC1=CC(C)=C(OCC(O)=O)C=C1C)C(O)C1=CC=C(O)C=C1	3204.2	Standard non polar	33892256
Ritobegron	CC(NCCC1=CC(C)=C(OCC(O)=O)C=C1C)C(O)C1=CC=C(O)C=C1	3338.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ritobegron,4TMS,isomer #1	CC1=CC(OCC(=O)O[Si](C)(C)C)=C(C)C=C1CCN(C(C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3163.0	Semi standard non polar	33892256
Ritobegron,4TMS,isomer #1	CC1=CC(OCC(=O)O[Si](C)(C)C)=C(C)C=C1CCN(C(C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2978.3	Standard non polar	33892256
Ritobegron,4TMS,isomer #1	CC1=CC(OCC(=O)O[Si](C)(C)C)=C(C)C=C1CCN(C(C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3421.4	Standard polar	33892256
Ritobegron,4TBDMS,isomer #1	CC1=CC(OCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C=C1CCN(C(C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4089.8	Semi standard non polar	33892256
Ritobegron,4TBDMS,isomer #1	CC1=CC(OCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C=C1CCN(C(C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3659.3	Standard non polar	33892256
Ritobegron,4TBDMS,isomer #1	CC1=CC(OCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C=C1CCN(C(C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3710.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-6921000000-e898325c3131d54ca08d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritobegron GC-MS (TBDMS_2_5) - 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

4938301

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6433113

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 Ritobegron (HMDB0257245)

MOL for HMDB0257245 (Ritobegron)

3D MOL for HMDB0257245 (Ritobegron)

3D SDF for HMDB0257245 (Ritobegron)

3D-SDF for HMDB0257245 (Ritobegron)

PDB for HMDB0257245 (Ritobegron)

3D PDB for HMDB0257245 (Ritobegron)

SMILES for HMDB0257245 (Ritobegron)

INCHI for HMDB0257245 (Ritobegron)

Structure for HMDB0257245 (Ritobegron)

3D Structure for HMDB0257245 (Ritobegron)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra