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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:23:45 UTC

Update Date

2022-03-07 02:56:22 UTC

HMDB ID

HMDB0039858

Secondary Accession Numbers

HMDB39858

Metabolite Identification

Common Name

Angeloylsenkyunolide F

Description

Angeloylsenkyunolide F belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Angeloylsenkyunolide F has been detected, but not quantified in, green vegetables. This could make angeloylsenkyunolide F a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Angeloylsenkyunolide F.

Structure

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

HMDB0039858
     RDKit          3D
Angeloylsenkyunolide F
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.7631    2.2629   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    1.7614   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    0.6909   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.0042   -2.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.2450    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    0.8926    1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -0.8517   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -1.3076    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -1.9406    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.3985   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -2.0750   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -1.1927   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632   -1.3776   -1.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181    0.0650   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.0258   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    1.0360    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    2.3554    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    2.3885    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    1.3621   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -2.5067    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -3.1464    2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    2.7564   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848    1.3680   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    3.0142   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    2.3144    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -0.5066   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.7886   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.7747   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.6640    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -3.0057   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    0.7848    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    1.1792    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    2.8213    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    3.0727    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    3.3308    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985    1.4556   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -3.2524    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.1375    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -3.9071    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -2.3397    2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -3.5118    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
 15 10  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
  9 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
M  END


  Mrv0541 05061311272D          

 21 22  0  0  0  0            999 V2000
    2.3849    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    3.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    4.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    3.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    4.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    3.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    2.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    3.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    2.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    2.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    2.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039858

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(OC(=O)C(\C)=C\C)\C=C1\OC(=O)C2=C1CCC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O4/c1-4-11(3)16(18)20-12(5-2)10-15-13-8-6-7-9-14(13)17(19)21-15/h4,7,9-10,12H,5-6,8H2,1-3H3/b11-4+,15-10+

> <INCHI_KEY>
JZZIVNUYKVAAGC-JZFHRPHZSA-N

> <FORMULA>
C17H20O4

> <MOLECULAR_WEIGHT>
288.3383

> <EXACT_MASS>
288.136159128

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.791183502743866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1E)-3-oxo-1,3,6,7-tetrahydro-2-benzofuran-1-ylidene]butan-2-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.717121434666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.656906901487175

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
83.38639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E)-3-oxo-6,7-dihydro-2-benzofuran-1-ylidene]butan-2-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039858
     RDKit          3D
Angeloylsenkyunolide F
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.7631    2.2629   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    1.7614   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    0.6909   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.0042   -2.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.2450    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    0.8926    1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -0.8517   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -1.3076    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -1.9406    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.3985   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -2.0750   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -1.1927   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632   -1.3776   -1.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181    0.0650   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.0258   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    1.0360    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    2.3554    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    2.3885    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    1.3621   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -2.5067    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -3.1464    2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    2.7564   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848    1.3680   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    3.0142   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    2.3144    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -0.5066   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.7886   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.7747   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.6640    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -3.0057   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    0.7848    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    1.1792    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    2.8213    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    3.0727    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    3.3308    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985    1.4556   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -3.2524    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.1375    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -3.9071    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -2.3397    2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -3.5118    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
 15 10  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
  9 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  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       4.452   1.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.451   6.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.452   4.641   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.118   2.331   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.883   6.181   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.157   8.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.663   9.101   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.681   7.317   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.694   7.957   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.217   3.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.118   3.871   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.883   4.641   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.711   6.172   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.218   6.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.550   4.641   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.784   4.641   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.988   5.159   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.784   6.181   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.519   4.998   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.451   3.871   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.957   4.014   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   11                                                            
CONECT    4    1   11                                                       
CONECT    5    2   12                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   13                                                       
CONECT    9    7   14                                                       
CONECT   10   12   15                                                       
CONECT   11    3    4   16                                                  
CONECT   12    5   10   20                                                  
CONECT   13    8   14   15                                                  
CONECT   14    9   13   17                                                  
CONECT   15   10   13   21                                                  
CONECT   16   11   18   20                                                  
CONECT   17   14   19   21                                                  
CONECT   18   16                                                            
CONECT   19   17                                                            
CONECT   20   12   16                                                       
CONECT   21   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0039858
HETATM    1  C1  UNL     1       4.763   2.263  -1.498  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.691   1.761  -0.572  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.992   0.691  -0.884  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.293   0.004  -2.163  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.963   0.245   0.049  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.776   0.893   1.115  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.171  -0.852  -0.163  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.142  -1.308   0.740  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.934  -1.941   0.045  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.079  -1.399  -0.284  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.118  -2.075  -0.976  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.154  -1.193  -1.146  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.263  -1.378  -1.703  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.718   0.065  -0.531  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.512  -0.026  -0.017  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.800   1.036   0.715  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.458   2.355   0.647  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.782   2.389   0.082  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.375   1.362  -0.462  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.903  -2.507   1.447  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.015  -3.146   2.461  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.535   2.756  -0.878  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.185   1.368  -2.008  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.380   3.014  -2.201  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.521   2.314   0.355  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.268  -0.507  -2.040  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.554  -0.789  -2.397  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.334   0.775  -2.946  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.009  -0.664   1.587  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.803  -3.006  -0.264  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.751   0.785   1.820  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.763   1.179   0.317  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.425   2.821   1.686  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.832   3.073   0.007  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.387   3.331   0.082  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.398   1.456  -0.884  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.177  -3.252   0.708  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.788  -2.137   1.955  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.680  -3.907   2.011  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.702  -2.340   2.839  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.524  -3.512   3.351  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   25
CONECT    3    4    5
CONECT    4   26   27   28
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   20   29
CONECT    9   10   10   30
CONECT   10   11   15
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   19
CONECT   15   16
CONECT   16   17   31   32
CONECT   17   18   33   34
CONECT   18   19   19   35
CONECT   19   36
CONECT   20   21   37   38
CONECT   21   39   40   41
END

HMDB0039858
     RDKit          3D
Angeloylsenkyunolide F
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.7631    2.2629   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    1.7614   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    0.6909   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.0042   -2.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.2450    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    0.8926    1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -0.8517   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -1.3076    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -1.9406    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.3985   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -2.0750   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -1.1927   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632   -1.3776   -1.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181    0.0650   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.0258   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    1.0360    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    2.3554    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    2.3885    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    1.3621   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -2.5067    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -3.1464    2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    2.7564   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848    1.3680   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    3.0142   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    2.3144    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -0.5066   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.7886   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.7747   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.6640    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -3.0057   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    0.7848    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    1.1792    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    2.8213    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    3.0727    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    3.3308    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985    1.4556   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -3.2524    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.1375    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -3.9071    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -2.3397    2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -3.5118    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
 15 10  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
  9 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[(1E)-3-oxo-1,3,6,7-Tetrahydro-2-benzofuran-1-ylidene]butan-2-yl (2E)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₁₇H₂₀O₄

Average Molecular Weight

288.3383

Monoisotopic Molecular Weight

288.136159128

IUPAC Name

1-[(1E)-3-oxo-1,3,6,7-tetrahydro-2-benzofuran-1-ylidene]butan-2-yl (2E)-2-methylbut-2-enoate

Traditional Name

1-[(1E)-3-oxo-6,7-dihydro-2-benzofuran-1-ylidene]butan-2-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

112899-64-6

SMILES

CCC(OC(=O)C(\C)=C\C)\C=C1\OC(=O)C2=C1CCC=C2

InChI Identifier

InChI=1S/C17H20O4/c1-4-11(3)16(18)20-12(5-2)10-15-13-8-6-7-9-14(13)17(19)21-15/h4,7,9-10,12H,5-6,8H2,1-3H3/b11-4+,15-10+

InChI Key

JZZIVNUYKVAAGC-JZFHRPHZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

Alternative Parents

Substituents

Isobenzofuran
Fatty acid ester
2-furanone
Dicarboxylic acid or derivatives
Fatty acyl
Dihydrofuran
Enol ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039858)

Cellular substructure

Extracellular (HMDB: HMDB0039858)
Membrane (HMDB: HMDB0039858)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039858)

Source

Endogenous

Endogenous (HMDB: HMDB0039858)

Plant

Plant (HMDB: HMDB0039858)

Exogenous

Food

Food (HMDB: HMDB0039858)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039858)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039858)

Nutrient

Nutrient (HMDB: HMDB0039858)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039858)

Emulsifier (HMDB: HMDB0039858)

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	7.91 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	0.033 g/L	ALOGPS
logP	3.89	ALOGPS
logP	3.72	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.39 m³·mol⁻¹	ChemAxon
Polarizability	30.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	170.968	31661259
DarkChem	[M-H]-	168.702	31661259
DeepCCS	[M+H]+	172.489	30932474
DeepCCS	[M-H]-	170.131	30932474
DeepCCS	[M-2H]-	203.613	30932474
DeepCCS	[M+Na]+	178.84	30932474
AllCCS	[M+H]+	170.2	32859911
AllCCS	[M+H-H2O]+	166.9	32859911
AllCCS	[M+NH4]+	173.3	32859911
AllCCS	[M+Na]+	174.2	32859911
AllCCS	[M-H]-	173.6	32859911
AllCCS	[M+Na-2H]-	173.7	32859911
AllCCS	[M+HCOO]-	173.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Angeloylsenkyunolide F	CCC(OC(=O)C(\C)=C\C)\C=C1\OC(=O)C2=C1CCC=C2	3437.7	Standard polar	33892256
Angeloylsenkyunolide F	CCC(OC(=O)C(\C)=C\C)\C=C1\OC(=O)C2=C1CCC=C2	2324.4	Standard non polar	33892256
Angeloylsenkyunolide F	CCC(OC(=O)C(\C)=C\C)\C=C1\OC(=O)C2=C1CCC=C2	2284.1	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 - Angeloylsenkyunolide F GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9210000000-f8569c5035c22599539d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angeloylsenkyunolide F 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 - Angeloylsenkyunolide F 10V, Positive-QTOF	splash10-000i-5590000000-4d8adfffc3eebf76d480	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeloylsenkyunolide F 20V, Positive-QTOF	splash10-0019-9320000000-420eada7b72079c626da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeloylsenkyunolide F 40V, Positive-QTOF	splash10-0fai-9000000000-6e372739b63755a9172e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeloylsenkyunolide F 10V, Negative-QTOF	splash10-000i-1690000000-b1579a90c3bef89847bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeloylsenkyunolide F 20V, Negative-QTOF	splash10-0541-6960000000-78b77bba9747a069542b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeloylsenkyunolide F 40V, Negative-QTOF	splash10-06r2-8900000000-9a56a9c4e3dc3e2ace79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeloylsenkyunolide F 10V, Positive-QTOF	splash10-052r-3490000000-e9bc86a05c0d8426c6b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeloylsenkyunolide F 20V, Positive-QTOF	splash10-052r-5920000000-59f6a567fcfe874b418d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeloylsenkyunolide F 40V, Positive-QTOF	splash10-053i-9800000000-4af344718b0c1619cddb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeloylsenkyunolide F 10V, Negative-QTOF	splash10-000j-3290000000-92008d85e013cedc83cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeloylsenkyunolide F 20V, Negative-QTOF	splash10-0012-3900000000-1cd3230a52cd91c7dd45	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeloylsenkyunolide F 40V, Negative-QTOF	splash10-0a4i-9600000000-727477cc6cbe4383905e	2021-09-22	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

FDB019516

KNApSAcK ID

C00054188

Chemspider ID

35014890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752734

PDB ID

Not Available

ChEBI ID

174752

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1880601

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 Angeloylsenkyunolide F (HMDB0039858)

MOL for HMDB0039858 (Angeloylsenkyunolide F)

3D MOL for HMDB0039858 (Angeloylsenkyunolide F)

3D SDF for HMDB0039858 (Angeloylsenkyunolide F)

3D-SDF for HMDB0039858 (Angeloylsenkyunolide F)

PDB for HMDB0039858 (Angeloylsenkyunolide F)

3D PDB for HMDB0039858 (Angeloylsenkyunolide F)

SMILES for HMDB0039858 (Angeloylsenkyunolide F)

INCHI for HMDB0039858 (Angeloylsenkyunolide F)

Structure for HMDB0039858 (Angeloylsenkyunolide F)

3D Structure for HMDB0039858 (Angeloylsenkyunolide F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra