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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:40:46 UTC

Update Date

2022-03-07 02:53:54 UTC

HMDB ID

HMDB0033904

Secondary Accession Numbers

HMDB33904

Metabolite Identification

Common Name

7E-Mycosinyl acetate

Description

7E-Mycosinyl acetate belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 7E-Mycosinyl acetate has been detected, but not quantified in, herbs and spices. This could make 7E-mycosinyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 7E-Mycosinyl acetate.

Structure

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

HMDB0033904
     RDKit          3D
7E-Mycosinyl acetate
 31 32  0  0  0  0  0  0  0  0999 V2000
    7.1533    1.6719   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335    1.4493   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    1.2655   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    1.0264    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.8230    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.5677    1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -0.2340    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -0.9391   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -1.6550   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.4645    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -2.7238    1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -3.2807    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -2.3229   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -1.0320    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -0.1180   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.1304   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    2.1433   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079    1.4175    0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -0.5843    1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521    2.4966   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867    1.8537   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125    0.7637   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    1.0374    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -0.8669   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.2735   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -4.3383    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986   -2.4701   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.6157    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    1.8751   -2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    3.1049   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    2.2924   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19  7  1  0
 14 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END


  Mrv0541 02241210042D          

 19 20  0  0  0  0            999 V2000
   -1.8369   -1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    1.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    1.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -0.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -1.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033904

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CC#C\C=C1\OC2(OC=CC2OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+

> <INCHI_KEY>
XQVRVLVORPSYNU-NTUHNPAUSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.2534

> <EXACT_MASS>
256.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.19364863821905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl acetate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.4878842780000006

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.670219656577612

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
72.80690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033904
     RDKit          3D
7E-Mycosinyl acetate
 31 32  0  0  0  0  0  0  0  0999 V2000
    7.1533    1.6719   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335    1.4493   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    1.2655   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    1.0264    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.8230    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.5677    1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -0.2340    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -0.9391   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -1.6550   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.4645    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -2.7238    1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -3.2807    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -2.3229   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -1.0320    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -0.1180   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.1304   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    2.1433   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079    1.4175    0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -0.5843    1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521    2.4966   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867    1.8537   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125    0.7637   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    1.0374    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -0.8669   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.2735   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -4.3383    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986   -2.4701   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.6157    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    1.8751   -2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    3.1049   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    2.2924   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19  7  1  0
 14 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.429  -2.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.689  -1.049   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.549   0.491   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.149   1.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.009   2.869   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.609   3.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.350   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.350   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.469   0.491   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.170   1.749   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.469   2.869   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.289   2.869   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.689   2.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.689   0.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.149   0.351   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.009  -1.049   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.409  -3.149   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.849  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.009  -2.729   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   15                                             
CONECT   11    7   10                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16   15   18                                                       
CONECT   17   18                                                            
CONECT   18   16   17   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0033904
HETATM    1  C1  UNL     1       7.153   1.672  -1.203  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.834   1.449  -0.600  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.757   1.265  -0.085  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.494   1.026   0.526  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.430   0.823   1.061  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.175   0.568   1.714  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.253  -0.234   1.210  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.435  -0.939  -0.075  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.631  -1.655  -0.320  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.570  -1.465   0.781  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.893  -2.724   1.380  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.914  -3.281   0.585  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.558  -2.323  -0.056  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.939  -1.032   0.326  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.888  -0.118  -0.750  1.00  0.00           O  
HETATM   16  C14 UNL     1      -3.455   1.130  -0.622  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.431   2.143  -1.735  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.008   1.418   0.467  1.00  0.00           O  
HETATM   19  O4  UNL     1      -0.991  -0.584   1.703  1.00  0.00           O  
HETATM   20  H1  UNL     1       7.652   2.497  -0.649  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.087   1.854  -2.280  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.813   0.764  -1.083  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.944   1.037   2.663  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.323  -0.867  -0.711  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.784  -2.273  -1.181  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.163  -4.338   0.489  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.399  -2.470  -0.744  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.462  -0.616   1.208  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.710   1.875  -2.506  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.092   3.105  -1.277  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.463   2.292  -2.109  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7   23
CONECT    7    8   19
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   14   19
CONECT   11   12
CONECT   12   13   13   26
CONECT   13   14   27
CONECT   14   15   28
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   29   30   31
END

HMDB0033904
     RDKit          3D
7E-Mycosinyl acetate
 31 32  0  0  0  0  0  0  0  0999 V2000
    7.1533    1.6719   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335    1.4493   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    1.2655   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    1.0264    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.8230    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.5677    1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -0.2340    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -0.9391   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -1.6550   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.4645    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -2.7238    1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -3.2807    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -2.3229   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -1.0320    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -0.1180   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.1304   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    2.1433   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079    1.4175    0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -0.5843    1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521    2.4966   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867    1.8537   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125    0.7637   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    1.0374    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -0.8669   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.2735   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -4.3383    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986   -2.4701   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.6157    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    1.8751   -2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    3.1049   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    2.2924   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19  7  1  0
 14 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7E-Mycosinyl acetic acid	Generator
(7E)-7-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl acetic acid	Generator
7Z-Mycosinyl acetic acid	Generator

Chemical Formula

C₁₅H₁₂O₄

Average Molecular Weight

256.2534

Monoisotopic Molecular Weight

256.073558872

IUPAC Name

(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl acetate

Traditional Name

(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC#CC#C\C=C1\OC2(OC=CC2OC(C)=O)C=C1

InChI Identifier

InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+

InChI Key

XQVRVLVORPSYNU-NTUHNPAUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Dihydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033904)
Cell membrane (HMDB: HMDB0033904)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033904)

Source

Exogenous

Exogenous (HMDB: HMDB0033904)

Food

Food (HMDB: HMDB0033904)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033904)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033904)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	123 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	3.36	ALOGPS
logP	2.49	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.81 m³·mol⁻¹	ChemAxon
Polarizability	27.19 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]+	164.223	31661259
DarkChem	[M-H]-	160.808	31661259
DeepCCS	[M+H]+	154.513	30932474
DeepCCS	[M-H]-	152.117	30932474
DeepCCS	[M-2H]-	185.082	30932474
DeepCCS	[M+Na]+	160.554	30932474
AllCCS	[M+H]+	161.1	32859911
AllCCS	[M+H-H2O]+	157.2	32859911
AllCCS	[M+NH4]+	164.8	32859911
AllCCS	[M+Na]+	165.8	32859911
AllCCS	[M-H]-	160.9	32859911
AllCCS	[M+Na-2H]-	160.8	32859911
AllCCS	[M+HCOO]-	160.8	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.	6.92 minutes	32390414
Predicted by Siyang on May 30, 2022	15.1273 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.59 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2192.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	389.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	143.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	282.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	128.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	596.2 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	523.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1323.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	456.9 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	1442.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	400.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	516.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	372.4 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	13.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7E-Mycosinyl acetate	CC#CC#C\C=C1\OC2(OC=CC2OC(C)=O)C=C1	3402.9	Standard polar	33892256
7E-Mycosinyl acetate	CC#CC#C\C=C1\OC2(OC=CC2OC(C)=O)C=C1	2154.9	Standard non polar	33892256
7E-Mycosinyl acetate	CC#CC#C\C=C1\OC2(OC=CC2OC(C)=O)C=C1	2208.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7E-Mycosinyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01oy-9510000000-a09b4ee7c3eb9bc0bf28	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7E-Mycosinyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7E-Mycosinyl acetate 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 - 7E-Mycosinyl acetate 10V, Positive-QTOF	splash10-0002-9350000000-a912b426613c1f2af9b2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7E-Mycosinyl acetate 20V, Positive-QTOF	splash10-0002-9110000000-4d9b760f794509cdfeec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7E-Mycosinyl acetate 40V, Positive-QTOF	splash10-06tg-9400000000-3842a227a5200fd4ae5c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7E-Mycosinyl acetate 10V, Negative-QTOF	splash10-0a4j-7190000000-c60ded3e3db45d6a297c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7E-Mycosinyl acetate 20V, Negative-QTOF	splash10-0bt9-9580000000-f0d19fa9819f49ceabd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7E-Mycosinyl acetate 40V, Negative-QTOF	splash10-0a4i-9300000000-e800a749339ce4d45c6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7E-Mycosinyl acetate 10V, Negative-QTOF	splash10-0a4i-9000000000-be9ee8a134b3390fecda	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7E-Mycosinyl acetate 20V, Negative-QTOF	splash10-0a4i-9110000000-9be56343910c5af77c5e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7E-Mycosinyl acetate 40V, Negative-QTOF	splash10-0006-9100000000-55c9ae372b4b42a1b6c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7E-Mycosinyl acetate 10V, Positive-QTOF	splash10-0a4i-0690000000-0e80ffa1247f5e2507e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7E-Mycosinyl acetate 20V, Positive-QTOF	splash10-0a4i-2980000000-bb63c36a1cf09cd77e74	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7E-Mycosinyl acetate 40V, Positive-QTOF	splash10-03mr-8900000000-ebda3cbd9ec8be59b4c8	2021-09-24	Wishart Lab	View Spectrum

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

FDB012100

KNApSAcK ID

Not Available

Chemspider ID

4572561

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5458646

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 7E-Mycosinyl acetate (HMDB0033904)

MOL for HMDB0033904 (7E-Mycosinyl acetate)

3D MOL for HMDB0033904 (7E-Mycosinyl acetate)

3D SDF for HMDB0033904 (7E-Mycosinyl acetate)

3D-SDF for HMDB0033904 (7E-Mycosinyl acetate)

PDB for HMDB0033904 (7E-Mycosinyl acetate)

3D PDB for HMDB0033904 (7E-Mycosinyl acetate)

SMILES for HMDB0033904 (7E-Mycosinyl acetate)

INCHI for HMDB0033904 (7E-Mycosinyl acetate)

Structure for HMDB0033904 (7E-Mycosinyl acetate)

3D Structure for HMDB0033904 (7E-Mycosinyl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra