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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:51:11 UTC

Update Date

2021-09-26 23:07:33 UTC

HMDB ID

HMDB0253946

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lactofen

Description

Lactofen belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Lactofen is an extremely weak basic (essentially neutral) compound (based on its pKa). Lactofen is a potentially toxic compound. It is used in postemergence applications to certain crops which are resistant to its action. The name 'Lactofen' is approved by the American National Standards Institute and the Weed Science Society of America, and is also approved in China (乳氟禾草灵). Lactofen is a complex ester of acifluorfen and is a nitrophenyl ether selective herbicide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lactofen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lactofen 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 04251301032D          

 31 32  0  0  0  0            999 V2000
   -4.2868    0.8250    0.0000 Cl  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
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 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
   -2.8579    0.8250    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    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  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
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  CHG  2  25   1  26  -1
M  END

HMDB0253946
     RDKit          3D
Lactofen
 46 47  0  0  0  0  0  0  0  0999 V2000
    7.7582    0.8334    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498   -0.5123    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259   -1.1042    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -0.4611    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660    0.6490    1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -1.2141   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -1.5259   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.5629   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -0.9485    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387   -2.0977    0.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -0.2079   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -0.8219    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.2286    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -0.8524    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -0.4208    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -1.1815   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -0.8537   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089    0.2531    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6534    0.5804   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7896    1.9165   -0.4361 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4182    0.1391    0.8888 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0859   -0.0967   -1.2895 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048    1.0159    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.6663    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.6359    2.0955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    1.0007   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    1.6531   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847    1.0114   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    1.7707   -1.0380 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4661    1.8095   -0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    2.5824   -2.1784 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.7845    0.8560    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598    0.9797   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040    1.6155    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -0.5215    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101   -1.1932    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -2.2259    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966   -0.5684   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -2.1752   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -1.9084   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -1.8075    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895   -2.0608   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314   -1.4452   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626    1.8898    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    1.5311   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    2.6069   -1.2904 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 11  1  0
 24 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
 12 41  1  0
 16 42  1  0
 17 43  1  0
 23 44  1  0
 26 45  1  0
 27 46  1  0
M  CHG  2  29   1  31  -1
M  END


  Mrv0541 04251301032D          

 31 32  0  0  0  0            999 V2000
   -4.2868    0.8250    0.0000 Cl  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
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 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
   -2.8579    0.8250    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    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  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
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  CHG  2  25   1  26  -1
M  END
> <DATABASE_ID>
HMDB0253946

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(C)OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3

> <INCHI_KEY>
CONWAEURSVPLRM-UHFFFAOYSA-N

> <FORMULA>
C19H15ClF3NO7

> <MOLECULAR_WEIGHT>
461.773

> <EXACT_MASS>
461.048914161

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49282096476546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyloxy}propanoate

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
5.448336871666667

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.893467727489483

> <JCHEM_POLAR_SURFACE_AREA>
107.64999999999998

> <JCHEM_REFRACTIVITY>
102.52350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactofen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253946
     RDKit          3D
Lactofen
 46 47  0  0  0  0  0  0  0  0999 V2000
    7.7582    0.8334    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498   -0.5123    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259   -1.1042    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -0.4611    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660    0.6490    1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -1.2141   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -1.5259   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.5629   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -0.9485    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387   -2.0977    0.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -0.2079   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -0.8219    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.2286    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -0.8524    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -0.4208    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -1.1815   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -0.8537   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089    0.2531    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6534    0.5804   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7896    1.9165   -0.4361 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4182    0.1391    0.8888 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0859   -0.0967   -1.2895 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048    1.0159    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.6663    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.6359    2.0955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    1.0007   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    1.6531   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847    1.0114   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    1.7707   -1.0380 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4661    1.8095   -0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    2.5824   -2.1784 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.7845    0.8560    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598    0.9797   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040    1.6155    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -0.5215    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101   -1.1932    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -2.2259    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966   -0.5684   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -2.1752   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -1.9084   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -1.8075    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895   -2.0608   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314   -1.4452   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626    1.8898    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    1.5311   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    2.6069   -1.2904 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 11  1  0
 24 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
 12 41  1  0
 16 42  1  0
 17 43  1  0
 23 44  1  0
 26 45  1  0
 27 46  1  0
M  CHG  2  29   1  31  -1
M  END

HEADER    PROTEIN                                 25-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-13         0                                  
HETATM    1 Cl   UNK     0      -8.002   1.540   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+1
HETATM   26  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  F   UNK     0     -14.671   0.770   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0     -14.107   2.874   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0     -12.567   0.206   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   11   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23    9                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    4   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0253946
HETATM    1  C1  UNL     1       7.758   0.833   0.607  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.450  -0.512   1.227  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.326  -1.104   0.585  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.075  -0.461   0.540  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.966   0.649   1.069  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.005  -1.214  -0.160  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.486  -1.526  -1.562  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.785  -0.563  -0.262  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.560  -0.949   0.154  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.539  -2.098   0.744  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.337  -0.208  -0.016  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.859  -0.822   0.360  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.076  -0.229   0.154  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.233  -0.852   0.531  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.511  -0.421   0.442  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.362  -1.182  -0.374  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.680  -0.854  -0.553  1.00  0.00           C  
HETATM   18  C13 UNL     1      -7.209   0.253   0.078  1.00  0.00           C  
HETATM   19  C14 UNL     1      -8.653   0.580  -0.147  1.00  0.00           C  
HETATM   20  F1  UNL     1      -8.790   1.916  -0.436  1.00  0.00           F  
HETATM   21  F2  UNL     1      -9.418   0.139   0.889  1.00  0.00           F  
HETATM   22  F3  UNL     1      -9.086  -0.097  -1.290  1.00  0.00           F  
HETATM   23  C15 UNL     1      -6.405   1.016   0.881  1.00  0.00           C  
HETATM   24  C16 UNL     1      -5.087   0.666   1.045  1.00  0.00           C  
HETATM   25 CL1  UNL     1      -4.101   1.636   2.096  1.00  0.00          CL  
HETATM   26  C17 UNL     1      -2.113   1.001  -0.438  1.00  0.00           C  
HETATM   27  C18 UNL     1      -0.965   1.653  -0.827  1.00  0.00           C  
HETATM   28  C19 UNL     1       0.285   1.011  -0.599  1.00  0.00           C  
HETATM   29  N1  UNL     1       1.396   1.771  -1.038  1.00  0.00           N1+
HETATM   30  O6  UNL     1       2.466   1.809  -0.457  1.00  0.00           O  
HETATM   31  O7  UNL     1       1.282   2.582  -2.178  1.00  0.00           O1-
HETATM   32  H1  UNL     1       8.784   0.856   0.189  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.060   0.980  -0.242  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.604   1.615   1.395  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.405  -0.522   2.315  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.310  -1.193   0.940  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.867  -2.226   0.336  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.797  -0.568  -2.024  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.385  -2.175  -1.562  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.653  -1.908  -2.194  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.801  -1.807   0.838  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.989  -2.061  -0.887  1.00  0.00           H  
HETATM   43  H12 UNL     1      -7.331  -1.445  -1.185  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.863   1.890   1.368  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.056   1.531  -0.642  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.991   2.607  -1.290  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   37
CONECT    7   38   39   40
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   28
CONECT   12   13   41
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   16   24
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   23
CONECT   19   20   21   22
CONECT   23   24   24   44
CONECT   24   25
CONECT   26   27   45
CONECT   27   28   28   46
CONECT   28   29
CONECT   29   30   30   31
END

HMDB0253946
     RDKit          3D
Lactofen
 46 47  0  0  0  0  0  0  0  0999 V2000
    7.7582    0.8334    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498   -0.5123    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259   -1.1042    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -0.4611    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660    0.6490    1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -1.2141   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -1.5259   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.5629   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -0.9485    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387   -2.0977    0.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -0.2079   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -0.8219    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.2286    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -0.8524    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -0.4208    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -1.1815   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -0.8537   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089    0.2531    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6534    0.5804   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7896    1.9165   -0.4361 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4182    0.1391    0.8888 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0859   -0.0967   -1.2895 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048    1.0159    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.6663    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.6359    2.0955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    1.0007   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    1.6531   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847    1.0114   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    1.7707   -1.0380 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4661    1.8095   -0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    2.5824   -2.1784 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.7845    0.8560    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598    0.9797   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040    1.6155    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -0.5215    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101   -1.1932    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -2.2259    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966   -0.5684   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -2.1752   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -1.9084   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -1.8075    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895   -2.0608   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314   -1.4452   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626    1.8898    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    1.5311   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    2.6069   -1.2904 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 11  1  0
 24 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
 12 41  1  0
 16 42  1  0
 17 43  1  0
 23 44  1  0
 26 45  1  0
 27 46  1  0
M  CHG  2  29   1  31  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1'-(Carboethoxy)ethyl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate	MeSH

Chemical Formula

C₁₉H₁₅ClF₃NO₇

Average Molecular Weight

461.773

Monoisotopic Molecular Weight

461.048914161

IUPAC Name

ethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyloxy}propanoate

Traditional Name

lactofen

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(C)OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3

InChI Key

CONWAEURSVPLRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Nitrobenzoate
Diaryl ether
Trifluoromethylbenzene
Benzoate ester
Nitrobenzene
Benzoic acid or derivatives
Phenoxy compound
Nitroaromatic compound
Benzoyl
Phenol ether
Halobenzene
Chlorobenzene
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Organic nitro compound
C-nitro compound
Carboxylic acid ester
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Ether
Organic oxoazanium
Organooxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl fluoride
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organopnictogen compound
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0253946)

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	4.37	ALOGPS
logP	5.45	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	107.65 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	102.52 m³·mol⁻¹	ChemAxon
Polarizability	39.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.58	30932474
DeepCCS	[M-H]-	195.222	30932474
DeepCCS	[M-2H]-	228.374	30932474
DeepCCS	[M+Na]+	204.611	30932474
AllCCS	[M+H]+	196.5	32859911
AllCCS	[M+H-H2O]+	194.3	32859911
AllCCS	[M+NH4]+	198.5	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	184.3	32859911
AllCCS	[M+HCOO]-	183.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	22.1652 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3755.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	665.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	236.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	371.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	409.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1038.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1136.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	179.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1883.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	784.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2110.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	689.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	666.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	557.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	424.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lactofen	CCOC(=O)C(C)OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O	3946.3	Standard polar	33892256
Lactofen	CCOC(=O)C(C)OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O	2621.7	Standard non polar	33892256
Lactofen	CCOC(=O)C(C)OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O	2524.2	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 - Lactofen GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-7109200000-e2e7a70c1be98beb6141	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactofen 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 - Lactofen 10V, Positive-QTOF	splash10-03di-1100900000-4ffca2f7ace27d23dea0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactofen 20V, Positive-QTOF	splash10-03di-3200900000-1f7ac3138ce6d0fff83a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactofen 40V, Positive-QTOF	splash10-002b-9301000000-85ab21dffcd9691ee92b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactofen 10V, Negative-QTOF	splash10-03di-4100900000-27439bae2c413fefad6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactofen 20V, Negative-QTOF	splash10-01ot-9100400000-6c2d38f32f5f50ad3933	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactofen 40V, Negative-QTOF	splash10-0002-9100000000-9cad6db929f08d96c5e1	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

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

Lactofen

METLIN ID

Not Available

PubChem Compound

62276

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 Lactofen (HMDB0253946)

MOL for HMDB0253946 (Lactofen)

3D MOL for HMDB0253946 (Lactofen)

3D SDF for HMDB0253946 (Lactofen)

3D-SDF for HMDB0253946 (Lactofen)

PDB for HMDB0253946 (Lactofen)

3D PDB for HMDB0253946 (Lactofen)

SMILES for HMDB0253946 (Lactofen)

INCHI for HMDB0253946 (Lactofen)

Structure for HMDB0253946 (Lactofen)

3D Structure for HMDB0253946 (Lactofen)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra