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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:13:49 UTC

Update Date

2021-09-26 23:07:51 UTC

HMDB ID

HMDB0254084

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lifibrate

Description

Lifibrate, also known as lifibric 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. Lifibrate is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Lifibrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lifibrate 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

  Mrv1572004221605112D          

 27 29  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
   -0.7145    3.7125    0.0000 C   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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  2  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  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  1  0  0  0  0
 18 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 19  2  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0254084
     RDKit          3D
Lifibrate
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.4102   -1.0261    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.5797    2.7341 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.7305    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    0.7107    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -0.5024    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -0.0979    0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -0.4251   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -1.1150   -1.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    0.0147   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.4275   -2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -1.2551   -2.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -1.7904   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -2.6235   -2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -2.9366   -3.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5411   -3.9805   -4.2711 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -2.4167   -4.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -1.5971   -4.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    1.4207   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    2.1785   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    3.5658   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    4.4625    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    4.0117    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    5.1098    2.2248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067    2.6514    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    1.7486    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -1.3412    2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.5371    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -0.3053    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606   -2.0163    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -0.9312    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.3909    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    1.0950    3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    0.8164    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.6558    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -1.1024    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -0.3770   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -1.5488   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494   -3.0135   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -2.6783   -5.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -1.2090   -4.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    3.9714   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    5.5361    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    2.3020    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    0.7046    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -2.3498    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -0.9108    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -1.4325    4.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -2.5498    2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 27  2  1  0
 17 11  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
M  END

  Mrv1572004221605112D          

 27 29  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
   -0.7145    3.7125    0.0000 C   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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  2  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  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  1  0  0  0  0
 18 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 19  2  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254084

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC(CC1)OC(=O)C(OC1=CC=C(Cl)C=C1)OC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21Cl2NO4/c1-23-12-10-18(11-13-23)25-19(24)20(26-16-6-2-14(21)3-7-16)27-17-8-4-15(22)5-9-17/h2-9,18,20H,10-13H2,1H3

> <INCHI_KEY>
QDGIAPPCJRFVEK-UHFFFAOYSA-N

> <FORMULA>
C20H21Cl2NO4

> <MOLECULAR_WEIGHT>
410.29

> <EXACT_MASS>
409.0847636

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.414646341423676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methylpiperidin-4-yl 2,2-bis(4-chlorophenoxy)acetate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.7197593263333335

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.716973990585853

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
103.89389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lifibrate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254084
     RDKit          3D
Lifibrate
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.4102   -1.0261    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.5797    2.7341 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.7305    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    0.7107    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -0.5024    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -0.0979    0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -0.4251   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -1.1150   -1.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    0.0147   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.4275   -2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -1.2551   -2.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -1.7904   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -2.6235   -2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -2.9366   -3.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5411   -3.9805   -4.2711 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -2.4167   -4.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -1.5971   -4.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    1.4207   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    2.1785   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    3.5658   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    4.4625    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    4.0117    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    5.1098    2.2248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067    2.6514    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    1.7486    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -1.3412    2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.5371    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -0.3053    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606   -2.0163    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -0.9312    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.3909    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    1.0950    3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    0.8164    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.6558    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -1.1024    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -0.3770   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -1.5488   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494   -3.0135   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -2.6783   -5.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -1.2090   -4.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    3.9714   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    5.5361    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    2.3020    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    0.7046    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -2.3498    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -0.9108    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -1.4325    4.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -2.5498    2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 27  2  1  0
 17 11  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0     -10.669   4.620   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0       1.334   6.930   0.000  0.00  0.00          Cl+0
HETATM   23  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    6   14                                                       
CONECT    3    7   14                                                       
CONECT    4    8   15                                                       
CONECT    5    9   15                                                       
CONECT    6    2   16                                                       
CONECT    7    3   16                                                       
CONECT    8    4   17                                                       
CONECT    9    5   17                                                       
CONECT   10   12   18                                                       
CONECT   11   13   18                                                       
CONECT   12   10   23                                                       
CONECT   13   11   23                                                       
CONECT   14    2    3   21                                                  
CONECT   15    4    5   22                                                  
CONECT   16    6    7   26                                                  
CONECT   17    8    9   27                                                  
CONECT   18   10   11   25                                                  
CONECT   19   20   24   25                                                  
CONECT   20   19   26   27                                                  
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    1   12   13                                                  
CONECT   24   19                                                            
CONECT   25   18   19                                                       
CONECT   26   16   20                                                       
CONECT   27   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0254084
HETATM    1  C1  UNL     1       5.410  -1.026   1.905  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.336  -0.580   2.734  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.859   0.730   2.429  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.126   0.711   1.130  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.267  -0.502   0.924  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.989  -0.098   0.456  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.490  -0.425  -0.773  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.168  -1.115  -1.550  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.865   0.015  -1.246  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.161  -0.428  -2.510  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.205  -1.255  -2.819  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.131  -1.790  -1.968  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.154  -2.623  -2.401  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.261  -2.937  -3.723  1.00  0.00           C  
HETATM   15 CL1  UNL     1      -5.541  -3.980  -4.271  1.00  0.00          CL  
HETATM   16  C11 UNL     1      -3.349  -2.417  -4.606  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.346  -1.597  -4.168  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.928   1.421  -1.170  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.698   2.179  -0.344  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.562   3.566  -0.480  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.270   4.463   0.281  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.162   4.012   1.228  1.00  0.00           C  
HETATM   23 CL2  UNL     1      -4.090   5.110   2.225  1.00  0.00          CL  
HETATM   24  C17 UNL     1      -3.307   2.651   1.374  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.582   1.749   0.596  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.078  -1.341   2.132  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.308  -1.537   2.967  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.499  -0.305   1.044  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.261  -2.016   1.447  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.362  -0.931   2.462  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.760   1.391   2.306  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.251   1.095   3.278  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.881   0.816   0.310  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.517   1.656   1.074  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.717  -1.102   0.104  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.568  -0.377  -0.497  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.057  -1.549  -0.914  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.849  -3.014  -1.694  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.453  -2.678  -5.650  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.648  -1.209  -4.894  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.864   3.971  -1.222  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.172   5.536   0.182  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.007   2.302   2.119  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.723   0.705   0.739  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.731  -2.350   1.811  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.223  -0.911   2.721  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.987  -1.433   4.041  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.733  -2.550   2.879  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   26   35
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   18   36
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   16
CONECT   16   17   17   39
CONECT   17   40
CONECT   18   19
CONECT   19   20   20   25
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23   24
CONECT   24   25   25   43
CONECT   25   44
CONECT   26   27   45   46
CONECT   27   47   48
END

HMDB0254084
     RDKit          3D
Lifibrate
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.4102   -1.0261    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.5797    2.7341 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.7305    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    0.7107    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -0.5024    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -0.0979    0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -0.4251   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -1.1150   -1.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    0.0147   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.4275   -2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -1.2551   -2.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -1.7904   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -2.6235   -2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -2.9366   -3.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5411   -3.9805   -4.2711 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -2.4167   -4.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -1.5971   -4.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    1.4207   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    2.1785   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    3.5658   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    4.4625    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    4.0117    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    5.1098    2.2248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067    2.6514    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    1.7486    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -1.3412    2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.5371    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -0.3053    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606   -2.0163    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -0.9312    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.3909    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    1.0950    3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    0.8164    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.6558    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -1.1024    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -0.3770   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -1.5488   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494   -3.0135   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -2.6783   -5.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -1.2090   -4.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    3.9714   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    5.5361    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    2.3020    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    0.7046    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -2.3498    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -0.9108    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -1.4325    4.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -2.5498    2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 27  2  1  0
 17 11  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lifibric acid	Generator
1-Methyl-4-piperidyl bis(4-chlorophenoxy)acetate	MeSH
Lifibrate	MeSH
1-Methylpiperidin-4-yl 2,2-bis(4-chlorophenoxy)acetic acid	Generator

Chemical Formula

C₂₀H₂₁Cl₂NO₄

Average Molecular Weight

410.29

Monoisotopic Molecular Weight

409.0847636

IUPAC Name

1-methylpiperidin-4-yl 2,2-bis(4-chlorophenoxy)acetate

Traditional Name

lifibrate

CAS Registry Number

Not Available

SMILES

CN1CCC(CC1)OC(=O)C(OC1=CC=C(Cl)C=C1)OC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C20H21Cl2NO4/c1-23-12-10-18(11-13-23)25-19(24)20(26-16-6-2-14(21)3-7-16)27-17-8-4-15(22)5-9-17/h2-9,18,20H,10-13H2,1H3

InChI Key

QDGIAPPCJRFVEK-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
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Piperidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Acetal
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Carbonyl group
Organopnictogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.32	ALOGPS
logP	4.72	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	8.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.89 m³·mol⁻¹	ChemAxon
Polarizability	41.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	191.931	30932474
DeepCCS	[M-H]-	189.367	30932474
DeepCCS	[M-2H]-	223.99	30932474
DeepCCS	[M+Na]+	199.605	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.7	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	188.0	32859911
AllCCS	[M+Na-2H]-	187.6	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lifibrate	CN1CCC(CC1)OC(=O)C(OC1=CC=C(Cl)C=C1)OC1=CC=C(Cl)C=C1	4017.4	Standard polar	33892256
Lifibrate	CN1CCC(CC1)OC(=O)C(OC1=CC=C(Cl)C=C1)OC1=CC=C(Cl)C=C1	2824.4	Standard non polar	33892256
Lifibrate	CN1CCC(CC1)OC(=O)C(OC1=CC=C(Cl)C=C1)OC1=CC=C(Cl)C=C1	2900.3	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 - Lifibrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00vi-9550000000-7172dcfca2307cf00f6d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lifibrate 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 - Lifibrate 10V, Positive-QTOF	splash10-00or-2900200000-ab233af85b013c30615c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lifibrate 20V, Positive-QTOF	splash10-004i-1900000000-ec2fde545b3ac25d70cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lifibrate 40V, Positive-QTOF	splash10-004s-9600000000-1583c3e1bf230c9afa28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lifibrate 10V, Negative-QTOF	splash10-0btc-1971600000-636cf4169d5562ea4a63	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lifibrate 20V, Negative-QTOF	splash10-01t9-1900000000-5e6f065d26c1da718306	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lifibrate 40V, Negative-QTOF	splash10-004i-6900000000-9ac45a6171db95d0b053	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lifibrate 10V, Positive-QTOF	splash10-03di-0040900000-df3d5f4991f2eeb96e66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lifibrate 20V, Positive-QTOF	splash10-01ot-9331400000-1c9ccaca2687aecb8c55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lifibrate 40V, Positive-QTOF	splash10-0002-9400000000-77198c9b0eaf0d9aa584	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lifibrate 10V, Negative-QTOF	splash10-0a4i-0430900000-1d08a2c005da630342f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lifibrate 20V, Negative-QTOF	splash10-005i-1920100000-f5c18477dd208a64a05d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lifibrate 40V, Negative-QTOF	splash10-004i-1900000000-700a7c5db5428ab4f57c	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31060

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 Lifibrate (HMDB0254084)

MOL for HMDB0254084 (Lifibrate)

3D MOL for HMDB0254084 (Lifibrate)

3D SDF for HMDB0254084 (Lifibrate)

3D-SDF for HMDB0254084 (Lifibrate)

PDB for HMDB0254084 (Lifibrate)

3D PDB for HMDB0254084 (Lifibrate)

SMILES for HMDB0254084 (Lifibrate)

INCHI for HMDB0254084 (Lifibrate)

Structure for HMDB0254084 (Lifibrate)

3D Structure for HMDB0254084 (Lifibrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra