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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:41:09 UTC

Update Date

2022-11-23 22:29:19 UTC

HMDB ID

HMDB0258298

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Simfibrate

Description

Simfibrate, also known as cholesolvin or simfibric acid, 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 very few articles have been published on Simfibrate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Simfibrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Simfibrate 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


  Mrv1572004221606542D          

 31 32  0  0  0  0            999 V2000
   11.8440    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  0  0  0  0
 31 19  1  0  0  0  0
 31 23  1  0  0  0  0
M  END

HMDB0258298
     RDKit          3D
simfibrate
 57 58  0  0  0  0  0  0  0  0999 V2000
    3.9489   -1.2411    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    0.2795    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.8145    2.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    0.7927    1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    0.5045    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106    1.1811   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.7780   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6251   -0.2759   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0599   -0.7357   -1.5011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2402   -0.9510    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136   -0.5693    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.6218    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    1.3634   -0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    0.1254   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    0.4898   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -0.2084   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    0.0855   -2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.5935   -2.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -0.4024   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.4385   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -1.2393   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -1.1623   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -2.6856   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261   -1.0015    0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943    0.1169    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022    0.0832    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5143    1.1662    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180    2.3390    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111    3.7560    1.8108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    2.4096    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086    1.3030   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -1.5663    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -1.4539    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -1.6711    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.7834    3.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    1.8430    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    0.1499    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    2.0312   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1707    1.3165   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709   -1.7825    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -1.1203    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.0668   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    1.5732   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.3066   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.0228   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    1.1720   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -0.3921   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2938   -1.0992   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595   -0.2351   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -1.9970   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -2.7607    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -2.8239   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -3.4040   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8978   -0.8418    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1555    1.1560    2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320    3.3438   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    1.4133   -1.1738 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 11  5  1  0
 31 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 30 56  1  0
 31 57  1  0
M  END


  Mrv1572004221606542D          

 31 32  0  0  0  0            999 V2000
   11.8440    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  0  0  0  0
 31 19  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258298

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3

> <INCHI_KEY>
JLRNKCZRCMIVKA-UHFFFAOYSA-N

> <FORMULA>
C23H26Cl2O6

> <MOLECULAR_WEIGHT>
469.36

> <EXACT_MASS>
468.110644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.66594279521584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy}propyl 2-(4-chlorophenoxy)-2-methylpropanoate

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
5.978488234333334

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.616377291294113

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
117.67019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
simfibrate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258298
     RDKit          3D
simfibrate
 57 58  0  0  0  0  0  0  0  0999 V2000
    3.9489   -1.2411    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    0.2795    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.8145    2.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    0.7927    1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    0.5045    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106    1.1811   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.7780   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6251   -0.2759   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0599   -0.7357   -1.5011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2402   -0.9510    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136   -0.5693    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.6218    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    1.3634   -0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    0.1254   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    0.4898   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -0.2084   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    0.0855   -2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.5935   -2.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -0.4024   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.4385   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -1.2393   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -1.1623   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -2.6856   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261   -1.0015    0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943    0.1169    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022    0.0832    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5143    1.1662    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180    2.3390    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111    3.7560    1.8108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    2.4096    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086    1.3030   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -1.5663    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -1.4539    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -1.6711    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.7834    3.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    1.8430    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    0.1499    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    2.0312   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1707    1.3165   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709   -1.7825    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -1.1203    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.0668   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    1.5732   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.3066   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.0228   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    1.1720   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -0.3921   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2938   -1.0992   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595   -0.2351   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -1.9970   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -2.7607    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -2.8239   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -3.4040   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8978   -0.8418    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1555    1.1560    2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320    3.3438   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    1.4133   -1.1738 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 11  5  1  0
 31 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 30 56  1  0
 31 57  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      22.109   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.569   5.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.214  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.134  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.341  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007  17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675  17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007  16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674  12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      20.005  -2.310   0.000  0.00  0.00          Cl+0
HETATM   25 Cl   UNK     0      32.008  18.480   0.000  0.00  0.00          Cl+0
HETATM   26  O   UNK     0      24.006   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      28.007  11.550   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      22.673   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      25.340  11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      26.674  15.400   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   23                                                            
CONECT    5   14   15                                                       
CONECT    6   10   16                                                       
CONECT    7   11   16                                                       
CONECT    8   12   17                                                       
CONECT    9   13   17                                                       
CONECT   10    6   18                                                       
CONECT   11    7   18                                                       
CONECT   12    8   19                                                       
CONECT   13    9   19                                                       
CONECT   14    5   28                                                       
CONECT   15    5   29                                                       
CONECT   16    6    7   24                                                  
CONECT   17    8    9   25                                                  
CONECT   18   10   11   30                                                  
CONECT   19   12   13   31                                                  
CONECT   20   22   26   28                                                  
CONECT   21   23   27   29                                                  
CONECT   22    1    2   20   30                                             
CONECT   23    3    4   21   31                                             
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   14   20                                                       
CONECT   29   15   21                                                       
CONECT   30   18   22                                                       
CONECT   31   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0258298
HETATM    1  C1  UNL     1       3.949  -1.241   1.562  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.955   0.279   1.353  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.143   0.815   2.563  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.229   0.793   1.442  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.335   0.505   0.703  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.711   1.181  -0.413  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.865   0.778  -1.075  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.625  -0.276  -0.632  1.00  0.00           C  
HETATM    9 CL1  UNL     1      10.060  -0.736  -1.501  1.00  0.00          CL  
HETATM   10  C8  UNL     1       8.240  -0.951   0.492  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.114  -0.569   1.152  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.155   0.622   0.174  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.593   1.363  -0.715  1.00  0.00           O  
HETATM   14  O3  UNL     1       1.856   0.125  -0.001  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.111   0.490  -1.174  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.231  -0.208  -1.049  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.127   0.085  -2.221  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.344  -0.593  -2.038  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.234  -0.402  -0.997  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.966   0.439  -0.130  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.461  -1.239  -1.005  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.195  -1.162  -2.320  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.968  -2.686  -0.854  1.00  0.00           C  
HETATM   24  O6  UNL     1      -5.326  -1.002   0.039  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.994   0.117   0.411  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.802   0.083   1.526  1.00  0.00           C  
HETATM   27  C20 UNL     1      -7.514   1.166   1.973  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.418   2.339   1.278  1.00  0.00           C  
HETATM   29 CL2  UNL     1      -8.311   3.756   1.811  1.00  0.00          CL  
HETATM   30  C22 UNL     1      -6.620   2.410   0.158  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.909   1.303  -0.277  1.00  0.00           C  
HETATM   32  H1  UNL     1       2.909  -1.566   1.456  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.386  -1.454   2.548  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.555  -1.671   0.723  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.815   0.783   3.445  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.808   1.843   2.320  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.265   0.150   2.670  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.157   2.031  -0.804  1.00  0.00           H  
HETATM   39  H8  UNL     1       8.171   1.317  -1.971  1.00  0.00           H  
HETATM   40  H9  UNL     1       8.871  -1.783   0.813  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.829  -1.120   2.041  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.685   0.067  -2.024  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.026   1.573  -1.291  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.006  -1.307  -1.056  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.713   0.023  -0.100  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.266   1.172  -2.392  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.627  -0.392  -3.114  1.00  0.00           H  
HETATM   48  H17 UNL     1      -6.294  -1.099  -2.184  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.859  -0.235  -2.857  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.885  -1.997  -2.965  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.590  -2.761   0.191  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.095  -2.824  -1.515  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.782  -3.404  -1.053  1.00  0.00           H  
HETATM   54  H23 UNL     1      -6.898  -0.842   2.101  1.00  0.00           H  
HETATM   55  H24 UNL     1      -8.156   1.156   2.850  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.532   3.344  -0.410  1.00  0.00           H  
HETATM   57  H26 UNL     1      -5.292   1.413  -1.174  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   12
CONECT    3   35   36   37
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9   10
CONECT   10   11   11   40
CONECT   11   41
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   23   24
CONECT   22   48   49   50
CONECT   23   51   52   53
CONECT   24   25
CONECT   25   26   26   31
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   29   30
CONECT   30   31   31   56
CONECT   31   57
END

HMDB0258298
     RDKit          3D
simfibrate
 57 58  0  0  0  0  0  0  0  0999 V2000
    3.9489   -1.2411    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    0.2795    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.8145    2.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    0.7927    1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    0.5045    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106    1.1811   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.7780   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6251   -0.2759   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0599   -0.7357   -1.5011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2402   -0.9510    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136   -0.5693    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.6218    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    1.3634   -0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    0.1254   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    0.4898   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -0.2084   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    0.0855   -2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.5935   -2.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -0.4024   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.4385   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -1.2393   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -1.1623   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -2.6856   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261   -1.0015    0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943    0.1169    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022    0.0832    1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5143    1.1662    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180    2.3390    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111    3.7560    1.8108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    2.4096    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086    1.3030   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -1.5663    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -1.4539    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -1.6711    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.7834    3.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    1.8430    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    0.1499    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    2.0312   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1707    1.3165   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709   -1.7825    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -1.1203    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.0668   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    1.5732   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.3066   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.0228   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    1.1720   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -0.3921   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2938   -1.0992   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595   -0.2351   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -1.9970   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -2.7607    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -2.8239   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -3.4040   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8978   -0.8418    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1555    1.1560    2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320    3.3438   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    1.4133   -1.1738 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 11  5  1  0
 31 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 30 56  1  0
 31 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholesolvin	Kegg
Simfibric acid	Generator
3-[2-(4-Chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoic acid	Generator
CLY-503	MeSH
Simfibrate	MeSH
1,3-Propanediol bis(alpha-P-chlorophenoxyisobutyrate)	MeSH
CLY 503	MeSH

Chemical Formula

C₂₃H₂₆Cl₂O₆

Average Molecular Weight

469.36

Monoisotopic Molecular Weight

468.110644

IUPAC Name

3-{[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy}propyl 2-(4-chlorophenoxy)-2-methylpropanoate

Traditional Name

simfibrate

CAS Registry Number

Not Available

SMILES

CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3

InChI Key

JLRNKCZRCMIVKA-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
Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Dicarboxylic acid or derivatives
Aryl halide
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	6.09	ALOGPS
logP	5.98	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	117.67 m³·mol⁻¹	ChemAxon
Polarizability	48.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	204.859	30932474
DeepCCS	[M-H]-	202.501	30932474
DeepCCS	[M-2H]-	236.07	30932474
DeepCCS	[M+Na]+	211.299	30932474
AllCCS	[M+H]+	210.5	32859911
AllCCS	[M+H-H2O]+	208.4	32859911
AllCCS	[M+NH4]+	212.4	32859911
AllCCS	[M+Na]+	212.9	32859911
AllCCS	[M-H]-	198.6	32859911
AllCCS	[M+Na-2H]-	198.8	32859911
AllCCS	[M+HCOO]-	199.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
simfibrate	CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1	4214.6	Standard polar	33892256
simfibrate	CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1	2859.9	Standard non polar	33892256
simfibrate	CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1	2936.9	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 - Simfibrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1910000000-12f51bd1d703434dc540	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simfibrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Simfibrate 10V, Positive-QTOF	splash10-014i-0330900000-2a4076f6dea452981932	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simfibrate 20V, Positive-QTOF	splash10-004i-1930100000-2508c944e3cc640c2f4c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simfibrate 40V, Positive-QTOF	splash10-004i-3900000000-58082a49c9c4c5c6dc62	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simfibrate 10V, Negative-QTOF	splash10-014i-0130900000-15f7617ee4b9b5af270a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simfibrate 20V, Negative-QTOF	splash10-01t9-0970200000-9d0ddb6462e64159de18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simfibrate 40V, Negative-QTOF	splash10-004i-1900000000-3c4497ec769613255a33	2016-08-03	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

DB13433

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5028

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Simfibrate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Simfibrate (HMDB0258298)

MOL for HMDB0258298 (Simfibrate)

3D MOL for HMDB0258298 (Simfibrate)

3D SDF for HMDB0258298 (Simfibrate)

3D-SDF for HMDB0258298 (Simfibrate)

PDB for HMDB0258298 (Simfibrate)

3D PDB for HMDB0258298 (Simfibrate)

SMILES for HMDB0258298 (Simfibrate)

INCHI for HMDB0258298 (Simfibrate)

Structure for HMDB0258298 (Simfibrate)

3D Structure for HMDB0258298 (Simfibrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra