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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:41 UTC

Update Date

2022-03-07 02:52:32 UTC

HMDB ID

HMDB0030420

Secondary Accession Numbers

HMDB30420

Metabolite Identification

Common Name

Strobilurin A

Description

Strobilurin A, also known as mucidin, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review a significant number of articles have been published on Strobilurin A.

Structure

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

HMDB0030420
     RDKit          3D
Strobilurin A
 37 37  0  0  0  0  0  0  0  0999 V2000
   -3.8336   -3.6014    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -2.3466    0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -1.8702    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -1.0615   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -0.2095   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -0.7982   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    0.9201   -1.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    1.6984   -2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -0.0646   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.5106   -2.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.2253   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    1.2063   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.5607   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.0141    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.2253    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.5508    2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    0.3627    3.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    1.6224    2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    1.9394    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -4.4285    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732   -3.6957    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   -3.7602   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -2.6575    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    1.6595   -3.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    1.3444   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485    2.7402   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -0.0491   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.5895   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    0.3361   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -0.3036    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    1.7401   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    2.3706   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -1.0037    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -1.5441    3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    0.0471    4.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244    2.3584    3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    2.9246    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END


  Mrv0541 05061305132D          

 19 19  0  0  0  0            999 V2000
   -1.4289    3.3000    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
   -1.4289    0.0000    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    0.0000    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
    0.0000    2.4750    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
    1.4289    0.8250    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
    0.7145    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
   -1.4289    2.4750    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
   -2.1434    2.0625    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18  2  1  0  0  0  0
 18 12  1  0  0  0  0
 19  3  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030420

> <DATABASE_NAME>
hmdb

> <SMILES>
CO\C=C(\C(\C)=C\C=C/C1=CC=CC=C1)/C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O3/c1-13(15(12-18-2)16(17)19-3)8-7-11-14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7-,13-8+,15-12-

> <INCHI_KEY>
JSCQSBGXKRTPHZ-VTCBNAHJSA-N

> <FORMULA>
C16H18O3

> <MOLECULAR_WEIGHT>
258.3123

> <EXACT_MASS>
258.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.548788686769512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2Z,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.344436680666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.770133666253392

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
78.16069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030420
     RDKit          3D
Strobilurin A
 37 37  0  0  0  0  0  0  0  0999 V2000
   -3.8336   -3.6014    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -2.3466    0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -1.8702    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -1.0615   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -0.2095   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -0.7982   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    0.9201   -1.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    1.6984   -2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -0.0646   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.5106   -2.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.2253   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    1.2063   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.5607   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.0141    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.2253    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.5508    2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    0.3627    3.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    1.6224    2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    1.9394    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -4.4285    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732   -3.6957    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   -3.7602   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -2.6575    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    1.6595   -3.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    1.3444   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485    2.7402   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -0.0491   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.5895   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    0.3361   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -0.3036    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    1.7401   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    2.3706   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -1.0037    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -1.5441    3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    0.0471    4.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244    2.3584    3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    2.9246    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   13                                                       
CONECT    9    5   14                                                       
CONECT   10    6   14                                                       
CONECT   11    7   14                                                       
CONECT   12   15   18                                                       
CONECT   13    1    8   15                                                  
CONECT   14    9   10   11                                                  
CONECT   15   12   13   16                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16                                                            
CONECT   18    2   12                                                       
CONECT   19    3   16                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0030420
HETATM    1  C1  UNL     1      -3.834  -3.601   0.080  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.301  -2.347   0.339  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.088  -1.870   0.097  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.394  -1.061  -0.380  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.859  -0.210  -1.000  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.838  -0.798  -0.769  1.00  0.00           O  
HETATM    7  O3  UNL     1      -2.689   0.920  -1.603  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.797   1.698  -2.136  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.542  -0.065  -0.970  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.664   0.511  -2.309  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.627   0.225  -0.277  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.499   1.206  -0.816  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.635   1.561  -0.294  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.204   1.014   0.895  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.054  -0.225   1.439  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.591  -0.551   2.695  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.297   0.363   3.438  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.464   1.622   2.905  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.939   1.939   1.678  1.00  0.00           C  
HETATM   20  H1  UNL     1      -3.278  -4.428   0.594  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.873  -3.696   0.421  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.840  -3.760  -1.028  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.289  -2.657   0.630  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.796   1.660  -3.239  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.758   1.344  -1.750  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.649   2.740  -1.776  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.381  -0.049  -2.949  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.758   1.589  -2.279  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.367   0.336  -2.791  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.732  -0.304   0.653  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.194   1.740  -1.759  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.230   2.371  -0.837  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.574  -1.004   0.867  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.439  -1.544   3.075  1.00  0.00           H  
HETATM   35  H16 UNL     1       4.682   0.047   4.395  1.00  0.00           H  
HETATM   36  H17 UNL     1       5.024   2.358   3.488  1.00  0.00           H  
HETATM   37  H18 UNL     1       4.075   2.925   1.275  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5    9
CONECT    5    6    6    7
CONECT    7    8
CONECT    8   24   25   26
CONECT    9   10   11   11
CONECT   10   27   28   29
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   32
CONECT   14   15   15   19
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   17   18   35
CONECT   18   19   19   36
CONECT   19   37
END

HMDB0030420
     RDKit          3D
Strobilurin A
 37 37  0  0  0  0  0  0  0  0999 V2000
   -3.8336   -3.6014    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -2.3466    0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -1.8702    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -1.0615   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -0.2095   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -0.7982   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    0.9201   -1.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    1.6984   -2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -0.0646   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.5106   -2.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.2253   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    1.2063   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.5607   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.0141    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.2253    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.5508    2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    0.3627    3.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    1.6224    2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    1.9394    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -4.4285    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732   -3.6957    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   -3.7602   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -2.6575    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    1.6595   -3.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    1.3444   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485    2.7402   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -0.0491   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.5895   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    0.3361   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -0.3036    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    1.7401   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    2.3706   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -1.0037    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -1.5441    3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    0.0471    4.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244    2.3584    3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    2.9246    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2-(methoxymethylene)-3-methyl-6-phenyl-3,5-hexadienoate, 9ci	HMDB
Mucidermin	HMDB
Mucidin	HMDB
Mucidin b	HMDB
Methyl (2Z,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoic acid	HMDB
Strobilurin a	MeSH

Chemical Formula

C₁₆H₁₈O₃

Average Molecular Weight

258.3123

Monoisotopic Molecular Weight

258.125594442

IUPAC Name

methyl (2Z,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate

Traditional Name

methyl (2Z,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate

CAS Registry Number

52110-55-1

SMILES

CO\C=C(\C(\C)=C\C=C/C1=CC=CC=C1)/C(=O)OC

InChI Identifier

InChI=1S/C16H18O3/c1-13(15(12-18-2)16(17)19-3)8-7-11-14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7-,13-8+,15-12-

InChI Key

JSCQSBGXKRTPHZ-VTCBNAHJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Fatty acid ester
Fatty acyl
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030420)
Cell membrane (HMDB: HMDB0030420)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030420)

Source

Endogenous

Endogenous (HMDB: HMDB0030420)

Plant

Plant (HMDB: HMDB0030420)

Exogenous

Food

Food (HMDB: HMDB0030420)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0030420)

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	13.89 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0065 g/L	ALOGPS
logP	4.18	ALOGPS
logP	3.34	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.16 m³·mol⁻¹	ChemAxon
Polarizability	28.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	166.748	31661259
DarkChem	[M-H]-	166.859	31661259
DeepCCS	[M+H]+	174.133	30932474
DeepCCS	[M-H]-	171.775	30932474
DeepCCS	[M-2H]-	204.662	30932474
DeepCCS	[M+Na]+	180.226	30932474
AllCCS	[M+H]+	161.5	32859911
AllCCS	[M+H-H2O]+	157.8	32859911
AllCCS	[M+NH4]+	165.0	32859911
AllCCS	[M+Na]+	166.0	32859911
AllCCS	[M-H]-	163.9	32859911
AllCCS	[M+Na-2H]-	164.1	32859911
AllCCS	[M+HCOO]-	164.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.01 minutes	32390414
Predicted by Siyang on May 30, 2022	20.2484 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3310.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	674.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	264.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	416.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	731.4 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	944.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1855.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	725.7 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	1504.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	561.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	594.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	473.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	539.1 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	10.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Strobilurin A	CO\C=C(\C(\C)=C\C=C/C1=CC=CC=C1)/C(=O)OC	3000.8	Standard polar	33892256
Strobilurin A	CO\C=C(\C(\C)=C\C=C/C1=CC=CC=C1)/C(=O)OC	2086.3	Standard non polar	33892256
Strobilurin A	CO\C=C(\C(\C)=C\C=C/C1=CC=CC=C1)/C(=O)OC	2027.0	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

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

FDB002284

KNApSAcK ID

C00018154

Chemspider ID

30776832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Strobilurin

METLIN ID

Not Available

PubChem Compound

131751015

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1440381

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Strobilurin A (HMDB0030420)

MOL for HMDB0030420 (Strobilurin A)

3D MOL for HMDB0030420 (Strobilurin A)

3D SDF for HMDB0030420 (Strobilurin A)

3D-SDF for HMDB0030420 (Strobilurin A)

PDB for HMDB0030420 (Strobilurin A)

3D PDB for HMDB0030420 (Strobilurin A)

SMILES for HMDB0030420 (Strobilurin A)

INCHI for HMDB0030420 (Strobilurin A)

Structure for HMDB0030420 (Strobilurin A)

3D Structure for HMDB0030420 (Strobilurin A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized