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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:30:49 UTC

Update Date

2022-03-07 02:55:15 UTC

HMDB ID

HMDB0037270

Secondary Accession Numbers

HMDB37270

Metabolite Identification

Common Name

Fenpropimorph

Description

Fenpropimorph (CAS: 67564-91-4) belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Fenpropimorph is possibly neutral. Fenpropimorph is an agricultural fungicide used against powdery mildews on sugar beets, beans, and leek.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037270
     RDKit          3D
Fenpropimorph
 55 56  0  0  0  0  0  0  0  0999 V2000
   -0.5857    0.8903    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    0.0177   -0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1119   -1.2051   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.8699   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -0.6538    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -0.3458    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352   -0.2527   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    0.0693   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436   -1.2001    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    1.1200    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    0.6705   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -0.4615   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -0.7681   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -0.5110   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.3810   -0.8524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -0.4912   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418   -0.8850    0.0589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0306   -2.0243   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434    0.2038    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    1.3536    0.6378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6766    2.4656   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    1.1959    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    0.4063    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    1.0897    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    1.9194    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    0.5762   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -1.7472    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.9335   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -0.7388    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -0.1973    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535   -1.0093    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -2.0548    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -1.4493   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8000    1.6681    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    0.6893    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    1.7833    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -0.1287   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    1.2960   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    1.3091   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -0.3755   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -0.9244   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796   -1.2342    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -1.2233   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -1.3864   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    0.0550   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -1.2356    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227   -2.4128    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539   -1.6656   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340   -2.8160   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.6659    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    3.4421    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7075    2.5139    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041    2.3643   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    0.8201    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    2.2349    0.0285 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 13  4  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  6
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  1
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  1
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
M  END

  Mrv1652303182019522D          

 22 23  0  0  0  0            999 V2000
10000.9969 9999.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2827 9999.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.5691 9999.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.282710000.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.850110001.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7127 9999.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.141910001.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.564910000.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.262110001.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.438110001.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.140610001.0371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.426010000.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4260 9999.7995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.1406 9999.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8551 9999.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.855110000.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.138410000.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.423910001.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.709310000.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7093 9999.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4238 9999.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1384 9999.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 20  1  0  0  0  0
 17  5  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 15  1  0  0  0  0
 13  6  1  1  0  0  0
 11  7  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0037270

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1

> <INCHI_KEY>
RYAUSSKQMZRMAI-YESZJQIVSA-N

> <FORMULA>
C20H33NO

> <MOLECULAR_WEIGHT>
303.49

> <EXACT_MASS>
303.256214687

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.14551725600478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S)-4-[(2S)-2-[(4-tert-butylphenyl)methyl]propyl]-2,6-dimethylmorpholine

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.172551147666666

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.492169975590736

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
95.0063

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
power task

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037270
     RDKit          3D
Fenpropimorph
 55 56  0  0  0  0  0  0  0  0999 V2000
   -0.5857    0.8903    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    0.0177   -0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1119   -1.2051   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.8699   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -0.6538    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -0.3458    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352   -0.2527   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    0.0693   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436   -1.2001    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    1.1200    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    0.6705   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -0.4615   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -0.7681   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -0.5110   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.3810   -0.8524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -0.4912   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418   -0.8850    0.0589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0306   -2.0243   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434    0.2038    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    1.3536    0.6378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6766    2.4656   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    1.1959    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    0.4063    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    1.0897    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    1.9194    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    0.5762   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -1.7472    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.9335   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -0.7388    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -0.1973    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535   -1.0093    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -2.0548    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -1.4493   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8000    1.6681    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    0.6893    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    1.7833    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -0.1287   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    1.2960   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    1.3091   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -0.3755   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -0.9244   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796   -1.2342    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -1.2233   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -1.3864   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    0.0550   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -1.2356    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227   -2.4128    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539   -1.6656   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340   -2.8160   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.6659    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    3.4421    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7075    2.5139    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041    2.3643   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    0.8201    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    2.2349    0.0285 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 13  4  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  6
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  1
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  1
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
M  END

HEADER    PROTEIN                                 18-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-20         0                                  
HETATM    1  C   UNK     0    8668.5288665.524   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.1948666.295   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.8628665.524   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8667.1948667.831   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8673.8548668.600   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8660.5308665.524   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.1988670.138   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8675.1888667.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8674.6238669.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8673.0848669.931   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.1968668.603   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8661.8628667.833   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8661.8628666.292   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.1968665.522   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    8664.5308666.292   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    8664.5308667.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8672.5258667.833   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8671.1918668.603   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8669.8578667.833   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8669.8578666.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8671.1918665.522   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8672.5258666.293   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   15                                                       
CONECT    4    2                                                            
CONECT    5    8    9   10   17                                             
CONECT    6   13                                                            
CONECT    7   11                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11   16   12    7                                                  
CONECT   12   11   13                                                       
CONECT   13   14   12    6                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16    3                                                  
CONECT   16   11   15                                                       
CONECT   17   18   22    5                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21    1                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0037270
HETATM    1  C1  UNL     1      -0.586   0.890   0.766  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.807   0.018  -0.413  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.112  -1.205  -0.262  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.538  -0.870  -0.205  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.198  -0.654   1.004  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.528  -0.346   1.106  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.235  -0.253  -0.077  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.675   0.069  -0.058  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.444  -1.200   0.274  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.876   1.120   1.021  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.076   0.670  -1.370  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.606  -0.462  -1.283  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.271  -0.768  -1.356  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.159  -0.511  -0.655  1.00  0.00           C  
HETATM   15  N1  UNL     1      -3.248   0.381  -0.852  1.00  0.00           N  
HETATM   16  C15 UNL     1      -4.394  -0.491  -1.218  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.042  -0.885   0.059  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.031  -2.024  -0.102  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.743   0.204   0.550  1.00  0.00           O  
HETATM   20  C18 UNL     1      -4.983   1.354   0.638  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.677   2.466  -0.121  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.548   1.196   0.268  1.00  0.00           C  
HETATM   23  H1  UNL     1      -0.756   0.406   1.750  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.548   1.090   0.788  1.00  0.00           H  
HETATM   25  H3  UNL     1      -0.989   1.919   0.695  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.389   0.576  -1.302  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.172  -1.747   0.682  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.126  -1.933  -1.087  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.618  -0.739   1.912  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.961  -0.197   2.080  1.00  0.00           H  
HETATM   31  H9  UNL     1       7.053  -1.009   1.172  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.782  -2.055   0.502  1.00  0.00           H  
HETATM   33  H11 UNL     1       7.031  -1.449  -0.620  1.00  0.00           H  
HETATM   34  H12 UNL     1       6.800   1.668   0.770  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.974   0.689   2.020  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.991   1.783   0.967  1.00  0.00           H  
HETATM   37  H15 UNL     1       6.358  -0.129  -2.083  1.00  0.00           H  
HETATM   38  H16 UNL     1       6.981   1.296  -1.169  1.00  0.00           H  
HETATM   39  H17 UNL     1       5.253   1.309  -1.763  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.204  -0.376  -2.195  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.805  -0.924  -2.298  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.380  -1.234   0.192  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.072  -1.223  -1.533  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.011  -1.386  -1.737  1.00  0.00           H  
HETATM   45  H23 UNL     1      -5.082   0.055  -1.881  1.00  0.00           H  
HETATM   46  H24 UNL     1      -4.303  -1.236   0.805  1.00  0.00           H  
HETATM   47  H25 UNL     1      -6.223  -2.413   0.915  1.00  0.00           H  
HETATM   48  H26 UNL     1      -6.954  -1.666  -0.572  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.534  -2.816  -0.701  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.020   1.666   1.721  1.00  0.00           H  
HETATM   51  H29 UNL     1      -5.172   3.442   0.133  1.00  0.00           H  
HETATM   52  H30 UNL     1      -6.707   2.514   0.273  1.00  0.00           H  
HETATM   53  H31 UNL     1      -5.604   2.364  -1.206  1.00  0.00           H  
HETATM   54  H32 UNL     1      -3.017   0.820   1.165  1.00  0.00           H  
HETATM   55  H33 UNL     1      -3.188   2.235   0.029  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   14   26
CONECT    3    4   27   28
CONECT    4    5    5   13
CONECT    5    6   29
CONECT    6    7    7   30
CONECT    7    8   12
CONECT    8    9   10   11
CONECT    9   31   32   33
CONECT   10   34   35   36
CONECT   11   37   38   39
CONECT   12   13   13   40
CONECT   13   41
CONECT   14   15   42   43
CONECT   15   16   22
CONECT   16   17   44   45
CONECT   17   18   19   46
CONECT   18   47   48   49
CONECT   19   20
CONECT   20   21   22   50
CONECT   21   51   52   53
CONECT   22   54   55
END

HMDB0037270
     RDKit          3D
Fenpropimorph
 55 56  0  0  0  0  0  0  0  0999 V2000
   -0.5857    0.8903    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    0.0177   -0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1119   -1.2051   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.8699   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -0.6538    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -0.3458    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352   -0.2527   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    0.0693   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436   -1.2001    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    1.1200    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    0.6705   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -0.4615   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -0.7681   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -0.5110   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.3810   -0.8524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -0.4912   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418   -0.8850    0.0589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0306   -2.0243   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434    0.2038    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    1.3536    0.6378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6766    2.4656   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    1.1959    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    0.4063    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    1.0897    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    1.9194    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    0.5762   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -1.7472    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.9335   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -0.7388    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -0.1973    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535   -1.0093    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -2.0548    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -1.4493   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8000    1.6681    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    0.6893    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    1.7833    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -0.1287   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    1.2960   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    1.3091   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -0.3755   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -0.9244   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796   -1.2342    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -1.2233   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -1.3864   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    0.0550   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -1.2356    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227   -2.4128    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539   -1.6656   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340   -2.8160   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.6659    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    3.4421    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7075    2.5139    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041    2.3643   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    0.8201    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    2.2349    0.0285 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 13  4  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  6
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  1
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  1
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-(-)-Fenpropimorph	ChEBI
(S)-cis-Fenpropimorph	ChEBI
(2R,6S)-4-[(2S)-3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine	HMDB
(S)-Fenpropimorph	HMDB
4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine	HMDB
cis-4-[3-(4-Tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine	HMDB
cis-Fenpropimorph	HMDB
Fenpropimorph	HMDB

Chemical Formula

C₂₀H₃₃NO

Average Molecular Weight

303.49

Monoisotopic Molecular Weight

303.256214687

IUPAC Name

(2R,6S)-4-[(2S)-2-[(4-tert-butylphenyl)methyl]propyl]-2,6-dimethylmorpholine

Traditional Name

power task

CAS Registry Number

76492-90-5

SMILES

C[C@H](CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C

InChI Identifier

InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1

InChI Key

RYAUSSKQMZRMAI-YESZJQIVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aralkylamine
Morpholine
Oxazinane
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Ether
Dialkyl ether
Azacycle
Oxacycle
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine (CHEBI:50146 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0037270)

Exogenous

Food

Food (HMDB: HMDB0037270)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0037270)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0037270)

Role

Biological role

Energy source (HMDB: HMDB0037270)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037270)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	5.7	ALOGPS
logP	5.17	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	8.49	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.01 m³·mol⁻¹	ChemAxon
Polarizability	38.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.209	30932474
DeepCCS	[M-H]-	181.851	30932474
DeepCCS	[M-2H]-	215.919	30932474
DeepCCS	[M+Na]+	191.024	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenpropimorph	C[C@H](CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C	2341.5	Standard polar	33892256
Fenpropimorph	C[C@H](CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C	2032.9	Standard non polar	33892256
Fenpropimorph	C[C@H](CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C	2038.4	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 - Fenpropimorph GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenpropimorph 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 - Fenpropimorph 10V, Negative-QTOF	splash10-0udi-0009000000-5d1b755e72ad09db567a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropimorph 20V, Negative-QTOF	splash10-004i-0901000000-0630898cf1601552e994	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropimorph 40V, Negative-QTOF	splash10-0udi-1976000000-25e57e2ba9dba1374d5f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropimorph 10V, Positive-QTOF	splash10-0udi-1109000000-4ef1ff6466396c600547	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropimorph 20V, Positive-QTOF	splash10-0udi-2493000000-185c2d5184f3a664b51a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropimorph 40V, Positive-QTOF	splash10-0aou-7940000000-25175d64c01d7c7e9b39	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016288

KNApSAcK ID

Not Available

Chemspider ID

10008267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fenpropimorph

METLIN ID

Not Available

PubChem Compound

11833620

PDB ID

Not Available

ChEBI ID

50146

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

Stolz J, Sauer N: The fenpropimorph resistance gene FEN2 from Saccharomyces cerevisiae encodes a plasma membrane H+-pantothenate symporter. J Biol Chem. 1999 Jun 25;274(26):18747-52. [PubMed:10373490 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Fenpropimorph (HMDB0037270)

MOL for HMDB0037270 (Fenpropimorph)

3D MOL for HMDB0037270 (Fenpropimorph)

3D SDF for HMDB0037270 (Fenpropimorph)

3D-SDF for HMDB0037270 (Fenpropimorph)

PDB for HMDB0037270 (Fenpropimorph)

3D PDB for HMDB0037270 (Fenpropimorph)

SMILES for HMDB0037270 (Fenpropimorph)

INCHI for HMDB0037270 (Fenpropimorph)

Structure for HMDB0037270 (Fenpropimorph)

3D Structure for HMDB0037270 (Fenpropimorph)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra