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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:10:59 UTC

Update Date

2021-09-26 22:55:01 UTC

HMDB ID

HMDB0246147

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Endurobol

Description

Endurobol, also known as GSK-516 or GW 1516, 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 Endurobol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Endurobol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Endurobol 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


  Mrv0541 02231218112D          

 30 32  0  0  0  0            999 V2000
    5.6101   -1.0072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    0.3587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -5.6172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1025   -4.7922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -4.7922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    3.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    5.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449   -1.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -3.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -4.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    4.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 30  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 23 26  2  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0246147
     RDKit          3D
Endurobol
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.7805    0.2815    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    0.5729    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.9930    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    1.2491   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    1.9250    0.7989 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    0.4428    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    0.3524    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    1.4080    1.6825 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    0.3019    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    0.2919    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -0.7377    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195   -0.8996    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7353   -0.0162    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9959   -0.2619   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2797    0.9122   -1.3354 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9679   -0.6756    0.1882 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7956   -1.2780   -1.6471 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195    1.0306   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935    1.2125    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -0.8770    1.2718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -0.8511    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -2.0057    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.0898   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.6592   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    0.3947   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591    0.0020   -1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -0.3913   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0831   -0.8880   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800   -1.4803   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4222   -0.7965   -1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    0.7704    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -0.7806    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    0.8287    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    1.1070    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -0.4600    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.7485    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405   -1.3927    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9397   -1.7118    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2636    1.7098   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140    1.9943    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.5874   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -2.2014    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -2.8702    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    1.2277   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    0.5459   -3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    0.4792   -3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   -1.2251   -3.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295   -0.0076   -2.2854 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  2  0
  9 20  2  0
 20 21  1  0
 21 22  1  0
  4 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25  2  1  0
 21  7  2  0
 19 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  6 35  1  0
  6 36  1  0
 11 37  1  0
 12 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 27 46  1  0
 27 47  1  0
 30 48  1  0
M  END


  Mrv0541 02231218112D          

 30 32  0  0  0  0            999 V2000
    5.6101   -1.0072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    0.3587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -5.6172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1025   -4.7922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -4.7922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    3.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    5.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449   -1.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -3.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -4.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    4.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 30  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 23 26  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246147

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CSC2=CC(C)=C(OCC(O)=O)C=C2)SC(=N1)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

> <INCHI_KEY>
YDBLKRPLXZNVNB-UHFFFAOYSA-N

> <FORMULA>
C21H18F3NO3S2

> <MOLECULAR_WEIGHT>
453.498

> <EXACT_MASS>
453.068019442

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.38743231948541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.697541455291922

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.505515725577524

> <JCHEM_PKA_STRONGEST_BASIC>
2.1439795370300034

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
121.88100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246147
     RDKit          3D
Endurobol
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.7805    0.2815    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    0.5729    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.9930    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    1.2491   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    1.9250    0.7989 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    0.4428    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    0.3524    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    1.4080    1.6825 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    0.3019    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    0.2919    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -0.7377    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195   -0.8996    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7353   -0.0162    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9959   -0.2619   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2797    0.9122   -1.3354 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9679   -0.6756    0.1882 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7956   -1.2780   -1.6471 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195    1.0306   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935    1.2125    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -0.8770    1.2718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -0.8511    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -2.0057    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.0898   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.6592   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    0.3947   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591    0.0020   -1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -0.3913   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0831   -0.8880   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800   -1.4803   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4222   -0.7965   -1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    0.7704    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -0.7806    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    0.8287    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    1.1070    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -0.4600    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.7485    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405   -1.3927    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9397   -1.7118    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2636    1.7098   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140    1.9943    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.5874   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -2.2014    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -2.8702    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    1.2277   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    0.5459   -3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    0.4792   -3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   -1.2251   -3.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295   -0.0076   -2.2854 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  2  0
  9 20  2  0
 20 21  1  0
 21 22  1  0
  4 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25  2  1  0
 21  7  2  0
 19 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  6 35  1  0
  6 36  1  0
 11 37  1  0
 12 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 27 46  1  0
 27 47  1  0
 30 48  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      10.472  -1.880   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       8.511   0.670   0.000  0.00  0.00           S+0
HETATM    3  F   UNK     0      11.718 -10.485   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0      13.258  -8.945   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0      10.178  -8.945   0.000  0.00  0.00           F+0
HETATM    6  O   UNK     0       4.890   5.653   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.238   9.713   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.080   8.145   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      12.964  -1.880   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.948  -0.415   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.043   0.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.488  -0.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.718  -2.785   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.718  -4.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.606   1.915   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.169   3.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.075   1.754   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.052  -5.095   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.384  -5.095   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.796   4.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.718  -7.405   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.393   0.830   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.233   3.322   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.052  -6.635   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.384  -6.635   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.327   4.568   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.638   2.840   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.718  -8.945   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.517   7.060   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.612   8.306   0.000  0.00  0.00           C+0
CONECT    1   10   13                                                       
CONECT    2   11   15                                                       
CONECT    3   28                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   20   29                                                       
CONECT    7   30                                                            
CONECT    8   30                                                            
CONECT    9   12   13                                                       
CONECT   10    1   11   12                                                  
CONECT   11    2   10                                                       
CONECT   12    9   10   22                                                  
CONECT   13    1    9   14                                                  
CONECT   14   13   18   19                                                  
CONECT   15    2   17   23                                                  
CONECT   16   17   20   27                                                  
CONECT   17   15   16                                                       
CONECT   18   14   24                                                       
CONECT   19   14   25                                                       
CONECT   20    6   16   26                                                  
CONECT   21   24   25   28                                                  
CONECT   22   12                                                            
CONECT   23   15   26                                                       
CONECT   24   18   21                                                       
CONECT   25   19   21                                                       
CONECT   26   20   23                                                       
CONECT   27   16                                                            
CONECT   28    3    4    5   21                                             
CONECT   29    6   30                                                       
CONECT   30    7    8   29                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0246147
HETATM    1  C1  UNL     1       5.780   0.282   1.051  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.587   0.573   0.111  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.422   0.993   0.702  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.318   1.249  -0.161  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.915   1.925   0.799  1.00  0.00           S  
HETATM    6  C5  UNL     1       0.238   0.443   1.658  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.200   0.352   1.395  1.00  0.00           C  
HETATM    8  S2  UNL     1      -2.555   1.408   1.682  1.00  0.00           S  
HETATM    9  C7  UNL     1      -3.800   0.302   1.537  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.276   0.292   1.293  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.067  -0.738   1.664  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.319  -0.900   1.045  1.00  0.00           C  
HETATM   13  C11 UNL     1      -7.735  -0.016   0.068  1.00  0.00           C  
HETATM   14  C12 UNL     1      -8.996  -0.262  -0.680  1.00  0.00           C  
HETATM   15  F1  UNL     1      -9.280   0.912  -1.335  1.00  0.00           F  
HETATM   16  F2  UNL     1      -9.968  -0.676   0.188  1.00  0.00           F  
HETATM   17  F3  UNL     1      -8.796  -1.278  -1.647  1.00  0.00           F  
HETATM   18  C13 UNL     1      -6.920   1.031  -0.289  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.694   1.212   0.304  1.00  0.00           C  
HETATM   20  N1  UNL     1      -3.125  -0.877   1.272  1.00  0.00           N  
HETATM   21  C15 UNL     1      -1.863  -0.851   1.198  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.036  -2.006   0.596  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.410   1.090  -1.471  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.629   0.659  -2.046  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.754   0.395  -1.213  1.00  0.00           C  
HETATM   26  O1  UNL     1       5.859   0.002  -1.784  1.00  0.00           O  
HETATM   27  C20 UNL     1       6.960  -0.391  -2.385  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.083  -0.888  -1.546  1.00  0.00           C  
HETATM   29  O2  UNL     1       7.780  -1.480  -0.426  1.00  0.00           O  
HETATM   30  O3  UNL     1       9.422  -0.797  -1.778  1.00  0.00           O  
HETATM   31  H1  UNL     1       6.698   0.770   0.661  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.881  -0.781   1.293  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.534   0.829   2.038  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.344   1.107   1.742  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.807  -0.460   1.543  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.346   0.749   2.791  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.740  -1.393   2.441  1.00  0.00           H  
HETATM   38  H8  UNL     1      -7.940  -1.712   1.340  1.00  0.00           H  
HETATM   39  H9  UNL     1      -7.264   1.710  -1.100  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.014   1.994   0.058  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.772  -1.587  -0.454  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.123  -2.201   1.137  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.638  -2.870   0.404  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.590   1.228  -2.128  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.699   0.546  -3.091  1.00  0.00           H  
HETATM   46  H16 UNL     1       7.452   0.479  -3.029  1.00  0.00           H  
HETATM   47  H17 UNL     1       6.780  -1.225  -3.163  1.00  0.00           H  
HETATM   48  H18 UNL     1       9.830  -0.008  -2.285  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   25
CONECT    3    4   34
CONECT    4    5   23   23
CONECT    5    6
CONECT    6    7   35   36
CONECT    7    8   21   21
CONECT    8    9
CONECT    9   10   20   20
CONECT   10   11   11   19
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   14   18
CONECT   14   15   16   17
CONECT   18   19   19   39
CONECT   19   40
CONECT   20   21
CONECT   21   22
CONECT   22   41   42   43
CONECT   23   24   44
CONECT   24   25   25   45
CONECT   25   26
CONECT   26   27
CONECT   27   28   46   47
CONECT   28   29   29   30
CONECT   30   48
END

HMDB0246147
     RDKit          3D
Endurobol
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.7805    0.2815    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    0.5729    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.9930    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    1.2491   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    1.9250    0.7989 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    0.4428    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    0.3524    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    1.4080    1.6825 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    0.3019    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    0.2919    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -0.7377    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195   -0.8996    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7353   -0.0162    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9959   -0.2619   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2797    0.9122   -1.3354 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9679   -0.6756    0.1882 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7956   -1.2780   -1.6471 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195    1.0306   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935    1.2125    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -0.8770    1.2718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -0.8511    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -2.0057    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.0898   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.6592   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    0.3947   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591    0.0020   -1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -0.3913   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0831   -0.8880   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800   -1.4803   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4222   -0.7965   -1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    0.7704    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -0.7806    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    0.8287    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    1.1070    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -0.4600    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.7485    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405   -1.3927    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9397   -1.7118    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2636    1.7098   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140    1.9943    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.5874   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -2.2014    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -2.8702    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    1.2277   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    0.5459   -3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    0.4792   -3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   -1.2251   -3.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295   -0.0076   -2.2854 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  2  0
  9 20  2  0
 20 21  1  0
 21 22  1  0
  4 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25  2  1  0
 21  7  2  0
 19 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  6 35  1  0
  6 36  1  0
 11 37  1  0
 12 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 27 46  1  0
 27 47  1  0
 30 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GSK-516	ChEBI
GW 1516	ChEBI
GW 501,516	ChEBI
GW-1516	ChEBI
GW-501,516	ChEBI
GW-501516	ChEBI
GW-516	ChEBI
GW1516	ChEBI
GW501,516	ChEBI
GW501516	ChEBI
UNII-7I2ha1nu22	ChEBI
Endurobol	ChEBI

Chemical Formula

C₂₁H₁₈F₃NO₃S₂

Average Molecular Weight

453.498

Monoisotopic Molecular Weight

453.068019442

IUPAC Name

2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid

Traditional Name

2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxyacetic acid

CAS Registry Number

Not Available

SMILES

CC1=C(CSC2=CC(C)=C(OCC(O)=O)C=C2)SC(=N1)C1=CC=C(C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

InChI Key

YDBLKRPLXZNVNB-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
Trifluoromethylbenzene
2,4,5-trisubstituted 1,3-thiazole
Phenoxy compound
Aryl thioether
Phenol ether
Thiophenol ether
Alkyl aryl ether
Toluene
Alkylarylthioether
Azole
Heteroaromatic compound
Thiazole
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Thioether
Organoheterocyclic compound
Sulfenyl compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:73726 )
aromatic ether (CHEBI:73726 )
monocarboxylic acid (CHEBI:73726 )
aryl sulfide (CHEBI:73726 )
1,3-thiazole (CHEBI:73726 )

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	5.43	ALOGPS
logP	5.7	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	2.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	121.88 m³·mol⁻¹	ChemAxon
Polarizability	43.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.443	30932474
DeepCCS	[M-H]-	200.085	30932474
DeepCCS	[M-2H]-	233.78	30932474
DeepCCS	[M+Na]+	209.939	30932474
AllCCS	[M+H]+	201.7	32859911
AllCCS	[M+H-H2O]+	199.6	32859911
AllCCS	[M+NH4]+	203.7	32859911
AllCCS	[M+Na]+	204.2	32859911
AllCCS	[M-H]-	181.1	32859911
AllCCS	[M+Na-2H]-	180.3	32859911
AllCCS	[M+HCOO]-	179.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Endurobol	CC1=C(CSC2=CC(C)=C(OCC(O)=O)C=C2)SC(=N1)C1=CC=C(C=C1)C(F)(F)F	4243.1	Standard polar	33892256
Endurobol	CC1=C(CSC2=CC(C)=C(OCC(O)=O)C=C2)SC(=N1)C1=CC=C(C=C1)C(F)(F)F	3342.1	Standard non polar	33892256
Endurobol	CC1=C(CSC2=CC(C)=C(OCC(O)=O)C=C2)SC(=N1)C1=CC=C(C=C1)C(F)(F)F	3265.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Endurobol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-8966500000-82e881b5789b0561658a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endurobol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endurobol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endurobol GC-MS (TBDMS_1_1) - 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 - Endurobol 10V, Positive-QTOF	splash10-0udi-0441900000-c1f82387b994030cc876	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endurobol 20V, Positive-QTOF	splash10-0pbi-0392500000-6acc57bdf6d5f2d30b6a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endurobol 40V, Positive-QTOF	splash10-052r-1952000000-35a557c313250ac4e622	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endurobol 10V, Negative-QTOF	splash10-0f6t-0930300000-5c3e58491a0b24318887	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endurobol 20V, Negative-QTOF	splash10-000j-0900000000-479000e8f25a0f606a27	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endurobol 40V, Negative-QTOF	splash10-000i-1920000000-e3286c796ae009465687	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endurobol 10V, Positive-QTOF	splash10-0udr-0300900000-5c37c074f85133313f7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endurobol 20V, Positive-QTOF	splash10-0a4i-1242900000-cf0b011836d60721e09c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endurobol 40V, Positive-QTOF	splash10-000i-0791000000-42c9e69c3094bbc5374b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endurobol 10V, Negative-QTOF	splash10-0udr-0040900000-3f0777ac205c9ec12543	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endurobol 20V, Negative-QTOF	splash10-0udi-0910500000-fd4a49dd84f87c2d1a61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endurobol 40V, Negative-QTOF	splash10-00di-0910000000-97a229c1d6269cec4601	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

DB05416

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7979723

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

GW_501516

METLIN ID

Not Available

PubChem Compound

9803963

PDB ID

Not Available

ChEBI ID

73726

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 Endurobol (HMDB0246147)

MOL for HMDB0246147 (Endurobol)

3D MOL for HMDB0246147 (Endurobol)

3D SDF for HMDB0246147 (Endurobol)

3D-SDF for HMDB0246147 (Endurobol)

PDB for HMDB0246147 (Endurobol)

3D PDB for HMDB0246147 (Endurobol)

SMILES for HMDB0246147 (Endurobol)

INCHI for HMDB0246147 (Endurobol)

Structure for HMDB0246147 (Endurobol)

3D Structure for HMDB0246147 (Endurobol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra