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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:10:54 UTC

Update Date

2022-11-23 22:11:26 UTC

HMDB ID

HMDB0252303

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flestolol

Description

FLESTOLOL, also known as flestolol sulfate, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on FLESTOLOL. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flestolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flestolol 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

HMDB0252303
     RDKit          3D
FLESTOLOL
 45 45  0  0  0  0  0  0  0  0999 V2000
   -3.4655    0.9367   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -0.3174   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -1.4698   -2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.6141   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064    0.4515    0.8558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695    0.3604    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    1.4369    2.8070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -0.6726    1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -0.2477   -0.4455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.1317   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -0.0697   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.2046    0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.2775   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    0.4958   -0.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -0.4503   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -1.6040   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -0.1417    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394    1.1213    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837    1.4172    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    0.4139    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495   -0.8608    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -1.1035    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -2.3507    1.2298 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    0.9092   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    0.9942   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    1.8532   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -2.2417   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -1.9033   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -1.0908   -3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.8060   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624   -1.5610    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    1.2968    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480    2.4002    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    1.2500    3.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    0.4129    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    0.8209   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -0.9547   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.7706    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.9084   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506    1.2478   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -0.4464   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    1.9001   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234    2.4074    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371    0.6168    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816   -1.6402    2.2203 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  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END


  Mrv1652309112112112D          

 23 23  0  0  0  0            999 V2000
   -1.8414   -3.1895    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
   -1.0164   -1.7605    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
   -2.8579   -2.4750    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
    2.8579   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252303

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CNC(N)=O)NCC(O)COC(=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H22FN3O4/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22)

> <INCHI_KEY>
ZPLOQFLCMVIWRY-UHFFFAOYSA-N

> <FORMULA>
C15H22FN3O4

> <MOLECULAR_WEIGHT>
327.356

> <EXACT_MASS>
327.159434363

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.84384685741014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[1-(carbamoylamino)-2-methylpropan-2-yl]amino}-2-hydroxypropyl 2-fluorobenzoate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.5101553129999992

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.942932346516951

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.000753259110276

> <JCHEM_PKA_STRONGEST_BASIC>
9.169563394171618

> <JCHEM_POLAR_SURFACE_AREA>
113.68000000000002

> <JCHEM_REFRACTIVITY>
82.11390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[1-(carbamoylamino)-2-methylpropan-2-yl]amino}-2-hydroxypropyl 2-fluorobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252303
     RDKit          3D
FLESTOLOL
 45 45  0  0  0  0  0  0  0  0999 V2000
   -3.4655    0.9367   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -0.3174   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -1.4698   -2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.6141   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064    0.4515    0.8558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695    0.3604    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    1.4369    2.8070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -0.6726    1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -0.2477   -0.4455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.1317   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -0.0697   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.2046    0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.2775   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    0.4958   -0.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -0.4503   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -1.6040   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -0.1417    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394    1.1213    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837    1.4172    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    0.4139    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495   -0.8608    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -1.1035    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -2.3507    1.2298 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    0.9092   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    0.9942   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    1.8532   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -2.2417   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -1.9033   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -1.0908   -3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.8060   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624   -1.5610    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    1.2968    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480    2.4002    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    1.2500    3.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    0.4129    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    0.8209   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -0.9547   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.7706    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.9084   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506    1.2478   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -0.4464   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    1.9001   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234    2.4074    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371    0.6168    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816   -1.6402    2.2203 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  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.437  -5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.897  -3.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.335  -4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   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  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -5.390   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       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0       5.335  -7.700   0.000  0.00  0.00           F+0
HETATM   23  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   11                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0252303
HETATM    1  C1  UNL     1      -3.465   0.937  -1.900  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.155  -0.317  -1.106  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.098  -1.470  -2.094  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.240  -0.614  -0.093  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.406   0.451   0.856  1.00  0.00           N  
HETATM    6  C5  UNL     1      -5.369   0.360   1.879  1.00  0.00           C  
HETATM    7  N2  UNL     1      -5.511   1.437   2.807  1.00  0.00           N  
HETATM    8  O1  UNL     1      -6.082  -0.673   1.947  1.00  0.00           O  
HETATM    9  N3  UNL     1      -1.880  -0.248  -0.445  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.776  -0.132  -1.351  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.506  -0.070  -0.506  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.621  -1.205   0.239  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.639   0.277  -1.407  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.873   0.496  -0.837  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.578  -0.450  -0.155  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.125  -1.604  -0.014  1.00  0.00           O  
HETATM   17  C10 UNL     1       4.899  -0.142   0.439  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.439   1.121   0.318  1.00  0.00           C  
HETATM   19  C12 UNL     1       6.684   1.417   0.876  1.00  0.00           C  
HETATM   20  C13 UNL     1       7.355   0.414   1.549  1.00  0.00           C  
HETATM   21  C14 UNL     1       6.849  -0.861   1.692  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.606  -1.104   1.118  1.00  0.00           C  
HETATM   23  F1  UNL     1       5.058  -2.351   1.230  1.00  0.00           F  
HETATM   24  H1  UNL     1      -2.958   0.909  -2.897  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.572   0.994  -2.060  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.127   1.853  -1.373  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.366  -2.242  -1.730  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.126  -1.903  -2.189  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.733  -1.091  -3.068  1.00  0.00           H  
HETATM   30  H7  UNL     1      -5.171  -0.806  -0.693  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.962  -1.561   0.414  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.812   1.297   0.787  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.348   2.400   2.434  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.763   1.250   3.793  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.832   0.413   0.338  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.813   0.821  -1.909  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.761  -0.955  -2.068  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.306   0.771   0.226  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.001  -1.908  -0.079  1.00  0.00           H  
HETATM   40  H17 UNL     1       1.351   1.248  -1.925  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.679  -0.446  -2.280  1.00  0.00           H  
HETATM   42  H19 UNL     1       4.916   1.900  -0.206  1.00  0.00           H  
HETATM   43  H20 UNL     1       7.123   2.407   0.790  1.00  0.00           H  
HETATM   44  H21 UNL     1       8.337   0.617   1.999  1.00  0.00           H  
HETATM   45  H22 UNL     1       7.382  -1.640   2.220  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4    9
CONECT    3   27   28   29
CONECT    4    5   30   31
CONECT    5    6   32
CONECT    6    7    8    8
CONECT    7   33   34
CONECT    9   10   35
CONECT   10   11   36   37
CONECT   11   12   13   38
CONECT   12   39
CONECT   13   14   40   41
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   22
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23
END

HMDB0252303
     RDKit          3D
FLESTOLOL
 45 45  0  0  0  0  0  0  0  0999 V2000
   -3.4655    0.9367   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -0.3174   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -1.4698   -2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.6141   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064    0.4515    0.8558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695    0.3604    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    1.4369    2.8070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -0.6726    1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -0.2477   -0.4455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.1317   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -0.0697   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.2046    0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.2775   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    0.4958   -0.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -0.4503   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -1.6040   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -0.1417    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394    1.1213    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837    1.4172    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    0.4139    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495   -0.8608    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -1.1035    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -2.3507    1.2298 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    0.9092   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    0.9942   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    1.8532   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -2.2417   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -1.9033   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -1.0908   -3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.8060   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624   -1.5610    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    1.2968    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480    2.4002    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    1.2500    3.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    0.4129    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    0.8209   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -0.9547   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.7706    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.9084   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506    1.2478   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -0.4464   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    1.9001   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234    2.4074    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371    0.6168    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816   -1.6402    2.2203 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  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Flestolol sulfate	MeSH

Chemical Formula

C₁₅H₂₂FN₃O₄

Average Molecular Weight

327.356

Monoisotopic Molecular Weight

327.159434363

IUPAC Name

3-{[1-(carbamoylamino)-2-methylpropan-2-yl]amino}-2-hydroxypropyl 2-fluorobenzoate

Traditional Name

3-{[1-(carbamoylamino)-2-methylpropan-2-yl]amino}-2-hydroxypropyl 2-fluorobenzoate

CAS Registry Number

Not Available

SMILES

CC(C)(CNC(N)=O)NCC(O)COC(=O)C1=CC=CC=C1F

InChI Identifier

InChI=1S/C15H22FN3O4/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22)

InChI Key

ZPLOQFLCMVIWRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoyl
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Vinylogous halide
Amino acid or derivatives
1,2-aminoalcohol
Carboxylic acid ester
Urea
Carbonic acid derivative
Secondary alcohol
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Secondary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Amine
Organic oxide
Carbonyl group
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
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)

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	0.35	ALOGPS
logP	0.51	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	82.11 m³·mol⁻¹	ChemAxon
Polarizability	32.84 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]+	173.491	30932474
DeepCCS	[M-H]-	171.133	30932474
DeepCCS	[M-2H]-	204.144	30932474
DeepCCS	[M+Na]+	179.585	30932474
AllCCS	[M+H]+	175.2	32859911
AllCCS	[M+H-H2O]+	172.5	32859911
AllCCS	[M+NH4]+	177.8	32859911
AllCCS	[M+Na]+	178.5	32859911
AllCCS	[M-H]-	176.3	32859911
AllCCS	[M+Na-2H]-	176.8	32859911
AllCCS	[M+HCOO]-	177.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
FLESTOLOL	CC(C)(CNC(N)=O)NCC(O)COC(=O)C1=CC=CC=C1F	3744.7	Standard polar	33892256
FLESTOLOL	CC(C)(CNC(N)=O)NCC(O)COC(=O)C1=CC=CC=C1F	2241.1	Standard non polar	33892256
FLESTOLOL	CC(C)(CNC(N)=O)NCC(O)COC(=O)C1=CC=CC=C1F	2704.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
FLESTOLOL,2TMS,isomer #1	CC(C)(CNC(=O)N[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	2707.3	Semi standard non polar	33892256
FLESTOLOL,2TMS,isomer #1	CC(C)(CNC(=O)N[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	2371.7	Standard non polar	33892256
FLESTOLOL,2TMS,isomer #1	CC(C)(CNC(=O)N[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	3372.7	Standard polar	33892256
FLESTOLOL,2TMS,isomer #2	CC(C)(CN(C(N)=O)[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	2616.6	Semi standard non polar	33892256
FLESTOLOL,2TMS,isomer #2	CC(C)(CN(C(N)=O)[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	2442.2	Standard non polar	33892256
FLESTOLOL,2TMS,isomer #2	CC(C)(CN(C(N)=O)[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	3616.4	Standard polar	33892256
FLESTOLOL,2TMS,isomer #3	CC(C)(CNC(N)=O)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2797.0	Semi standard non polar	33892256
FLESTOLOL,2TMS,isomer #3	CC(C)(CNC(N)=O)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2485.2	Standard non polar	33892256
FLESTOLOL,2TMS,isomer #3	CC(C)(CNC(N)=O)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	3794.6	Standard polar	33892256
FLESTOLOL,2TMS,isomer #4	CC(C)(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	2666.4	Semi standard non polar	33892256
FLESTOLOL,2TMS,isomer #4	CC(C)(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	2471.8	Standard non polar	33892256
FLESTOLOL,2TMS,isomer #4	CC(C)(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	3308.2	Standard polar	33892256
FLESTOLOL,2TMS,isomer #5	CC(C)(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	2708.0	Semi standard non polar	33892256
FLESTOLOL,2TMS,isomer #5	CC(C)(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	2453.1	Standard non polar	33892256
FLESTOLOL,2TMS,isomer #5	CC(C)(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	3432.2	Standard polar	33892256
FLESTOLOL,2TMS,isomer #6	CC(C)(CNC(=O)N[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	2829.7	Semi standard non polar	33892256
FLESTOLOL,2TMS,isomer #6	CC(C)(CNC(=O)N[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	2457.7	Standard non polar	33892256
FLESTOLOL,2TMS,isomer #6	CC(C)(CNC(=O)N[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	3514.8	Standard polar	33892256
FLESTOLOL,2TMS,isomer #7	CC(C)(CN(C(N)=O)[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	2701.0	Semi standard non polar	33892256
FLESTOLOL,2TMS,isomer #7	CC(C)(CN(C(N)=O)[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	2585.1	Standard non polar	33892256
FLESTOLOL,2TMS,isomer #7	CC(C)(CN(C(N)=O)[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	3733.7	Standard polar	33892256
FLESTOLOL,3TMS,isomer #1	CC(C)(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	2653.7	Semi standard non polar	33892256
FLESTOLOL,3TMS,isomer #1	CC(C)(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	2502.4	Standard non polar	33892256
FLESTOLOL,3TMS,isomer #1	CC(C)(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	3032.8	Standard polar	33892256
FLESTOLOL,3TMS,isomer #2	CC(C)(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	2634.3	Semi standard non polar	33892256
FLESTOLOL,3TMS,isomer #2	CC(C)(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	2508.9	Standard non polar	33892256
FLESTOLOL,3TMS,isomer #2	CC(C)(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	3127.7	Standard polar	33892256
FLESTOLOL,3TMS,isomer #3	CC(C)(CNC(=O)N[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2812.4	Semi standard non polar	33892256
FLESTOLOL,3TMS,isomer #3	CC(C)(CNC(=O)N[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2504.8	Standard non polar	33892256
FLESTOLOL,3TMS,isomer #3	CC(C)(CNC(=O)N[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	3258.7	Standard polar	33892256
FLESTOLOL,3TMS,isomer #4	CC(C)(CN(C(N)=O)[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2738.1	Semi standard non polar	33892256
FLESTOLOL,3TMS,isomer #4	CC(C)(CN(C(N)=O)[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2577.0	Standard non polar	33892256
FLESTOLOL,3TMS,isomer #4	CC(C)(CN(C(N)=O)[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	3558.5	Standard polar	33892256
FLESTOLOL,3TMS,isomer #5	CC(C)(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	2656.7	Semi standard non polar	33892256
FLESTOLOL,3TMS,isomer #5	CC(C)(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	2616.5	Standard non polar	33892256
FLESTOLOL,3TMS,isomer #5	CC(C)(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	3029.8	Standard polar	33892256
FLESTOLOL,3TMS,isomer #6	CC(C)(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	2754.4	Semi standard non polar	33892256
FLESTOLOL,3TMS,isomer #6	CC(C)(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	2615.8	Standard non polar	33892256
FLESTOLOL,3TMS,isomer #6	CC(C)(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	3190.2	Standard polar	33892256
FLESTOLOL,3TMS,isomer #7	CC(C)(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	2829.7	Semi standard non polar	33892256
FLESTOLOL,3TMS,isomer #7	CC(C)(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	2603.6	Standard non polar	33892256
FLESTOLOL,3TMS,isomer #7	CC(C)(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	3276.8	Standard polar	33892256
FLESTOLOL,4TMS,isomer #1	CC(C)(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	2686.9	Semi standard non polar	33892256
FLESTOLOL,4TMS,isomer #1	CC(C)(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	2653.9	Standard non polar	33892256
FLESTOLOL,4TMS,isomer #1	CC(C)(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C	2794.5	Standard polar	33892256
FLESTOLOL,4TMS,isomer #2	CC(C)(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2815.7	Semi standard non polar	33892256
FLESTOLOL,4TMS,isomer #2	CC(C)(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2627.5	Standard non polar	33892256
FLESTOLOL,4TMS,isomer #2	CC(C)(CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2942.7	Standard polar	33892256
FLESTOLOL,4TMS,isomer #3	CC(C)(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2846.0	Semi standard non polar	33892256
FLESTOLOL,4TMS,isomer #3	CC(C)(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2640.7	Standard non polar	33892256
FLESTOLOL,4TMS,isomer #3	CC(C)(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	3031.9	Standard polar	33892256
FLESTOLOL,4TMS,isomer #4	CC(C)(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	2817.4	Semi standard non polar	33892256
FLESTOLOL,4TMS,isomer #4	CC(C)(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	2775.5	Standard non polar	33892256
FLESTOLOL,4TMS,isomer #4	CC(C)(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C	2936.7	Standard polar	33892256
FLESTOLOL,5TMS,isomer #1	CC(C)(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2902.3	Semi standard non polar	33892256
FLESTOLOL,5TMS,isomer #1	CC(C)(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2783.2	Standard non polar	33892256
FLESTOLOL,5TMS,isomer #1	CC(C)(CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C)[Si](C)(C)C	2768.3	Standard polar	33892256
FLESTOLOL,2TBDMS,isomer #1	CC(C)(CNC(=O)N[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3118.3	Semi standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #1	CC(C)(CNC(=O)N[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	2767.7	Standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #1	CC(C)(CNC(=O)N[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3422.6	Standard polar	33892256
FLESTOLOL,2TBDMS,isomer #2	CC(C)(CN(C(N)=O)[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3069.5	Semi standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #2	CC(C)(CN(C(N)=O)[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	2812.3	Standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #2	CC(C)(CN(C(N)=O)[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3687.7	Standard polar	33892256
FLESTOLOL,2TBDMS,isomer #3	CC(C)(CNC(N)=O)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3258.5	Semi standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #3	CC(C)(CNC(N)=O)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2867.8	Standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #3	CC(C)(CNC(N)=O)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3794.6	Standard polar	33892256
FLESTOLOL,2TBDMS,isomer #4	CC(C)(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	3111.6	Semi standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #4	CC(C)(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	2839.6	Standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #4	CC(C)(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	3399.2	Standard polar	33892256
FLESTOLOL,2TBDMS,isomer #5	CC(C)(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	3125.8	Semi standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #5	CC(C)(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	2848.4	Standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #5	CC(C)(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	3425.9	Standard polar	33892256
FLESTOLOL,2TBDMS,isomer #6	CC(C)(CNC(=O)N[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3273.8	Semi standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #6	CC(C)(CNC(=O)N[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	2846.1	Standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #6	CC(C)(CNC(=O)N[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3521.4	Standard polar	33892256
FLESTOLOL,2TBDMS,isomer #7	CC(C)(CN(C(N)=O)[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3185.6	Semi standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #7	CC(C)(CN(C(N)=O)[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	2931.0	Standard non polar	33892256
FLESTOLOL,2TBDMS,isomer #7	CC(C)(CN(C(N)=O)[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3768.8	Standard polar	33892256
FLESTOLOL,3TBDMS,isomer #1	CC(C)(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3273.2	Semi standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #1	CC(C)(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3026.4	Standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #1	CC(C)(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3233.4	Standard polar	33892256
FLESTOLOL,3TBDMS,isomer #2	CC(C)(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3289.4	Semi standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #2	CC(C)(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3043.0	Standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #2	CC(C)(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3245.1	Standard polar	33892256
FLESTOLOL,3TBDMS,isomer #3	CC(C)(CNC(=O)N[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3457.6	Semi standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #3	CC(C)(CNC(=O)N[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3033.4	Standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #3	CC(C)(CNC(=O)N[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3375.5	Standard polar	33892256
FLESTOLOL,3TBDMS,isomer #4	CC(C)(CN(C(N)=O)[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3413.9	Semi standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #4	CC(C)(CN(C(N)=O)[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3088.5	Standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #4	CC(C)(CN(C(N)=O)[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3677.9	Standard polar	33892256
FLESTOLOL,3TBDMS,isomer #5	CC(C)(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	3349.2	Semi standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #5	CC(C)(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	3112.6	Standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #5	CC(C)(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(O)COC(=O)C1=CC=CC=C1F	3213.4	Standard polar	33892256
FLESTOLOL,3TBDMS,isomer #6	CC(C)(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3428.9	Semi standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #6	CC(C)(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3121.2	Standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #6	CC(C)(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3346.9	Standard polar	33892256
FLESTOLOL,3TBDMS,isomer #7	CC(C)(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3498.9	Semi standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #7	CC(C)(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3138.8	Standard non polar	33892256
FLESTOLOL,3TBDMS,isomer #7	CC(C)(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3348.0	Standard polar	33892256
FLESTOLOL,4TBDMS,isomer #1	CC(C)(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3538.1	Semi standard non polar	33892256
FLESTOLOL,4TBDMS,isomer #1	CC(C)(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3309.6	Standard non polar	33892256
FLESTOLOL,4TBDMS,isomer #1	CC(C)(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C	3109.4	Standard polar	33892256
FLESTOLOL,4TBDMS,isomer #2	CC(C)(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3641.9	Semi standard non polar	33892256
FLESTOLOL,4TBDMS,isomer #2	CC(C)(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3295.3	Standard non polar	33892256
FLESTOLOL,4TBDMS,isomer #2	CC(C)(CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.6	Standard polar	33892256
FLESTOLOL,4TBDMS,isomer #3	CC(C)(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3697.0	Semi standard non polar	33892256
FLESTOLOL,4TBDMS,isomer #3	CC(C)(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.0	Standard non polar	33892256
FLESTOLOL,4TBDMS,isomer #3	CC(C)(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3231.0	Standard polar	33892256
FLESTOLOL,4TBDMS,isomer #4	CC(C)(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3693.2	Semi standard non polar	33892256
FLESTOLOL,4TBDMS,isomer #4	CC(C)(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3400.9	Standard non polar	33892256
FLESTOLOL,4TBDMS,isomer #4	CC(C)(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(O)COC(=O)C1=CC=CC=C1F)[Si](C)(C)C(C)(C)C	3205.1	Standard polar	33892256
FLESTOLOL,5TBDMS,isomer #1	CC(C)(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3905.8	Semi standard non polar	33892256
FLESTOLOL,5TBDMS,isomer #1	CC(C)(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3570.7	Standard non polar	33892256
FLESTOLOL,5TBDMS,isomer #1	CC(C)(CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(COC(=O)C1=CC=CC=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3185.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flestolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-1c9c22be1b0ef3fd2823	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flestolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flestolol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flestolol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flestolol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flestolol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flestolol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flestolol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flestolol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flestolol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	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 - Flestolol 10V, Positive-QTOF	splash10-0200-0339000000-4481a784a0c50370a0fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flestolol 20V, Positive-QTOF	splash10-0100-8941000000-acade4a070ff169e6e36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flestolol 40V, Positive-QTOF	splash10-06di-9810000000-5baf178116adca8d2a60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flestolol 10V, Negative-QTOF	splash10-005a-6398000000-9e749bf58edccb17b44d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flestolol 20V, Negative-QTOF	splash10-0006-9300000000-4ca5f1d899db510557bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flestolol 40V, Negative-QTOF	splash10-0005-9300000000-1d8045a32b0770457975	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

50465

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

55885

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 Flestolol (HMDB0252303)

MOL for HMDB0252303 (Flestolol)

3D MOL for HMDB0252303 (Flestolol)

3D SDF for HMDB0252303 (Flestolol)

3D-SDF for HMDB0252303 (Flestolol)

PDB for HMDB0252303 (Flestolol)

3D PDB for HMDB0252303 (Flestolol)

SMILES for HMDB0252303 (Flestolol)

INCHI for HMDB0252303 (Flestolol)

Structure for HMDB0252303 (Flestolol)

3D Structure for HMDB0252303 (Flestolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra