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Showing metabocard for Sedanonic anhydride (HMDB0302271)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:28:54 UTC
Update Date2021-09-23 16:28:54 UTC
HMDB IDHMDB0302271
Secondary Accession NumbersNone
Metabolite Identification
Common NameSedanonic anhydride
DescriptionSedanonic anhydride is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Sedanonic anhydride is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Sedanonic anhydride can be found in wild celery, which makes sedanonic anhydride a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302271 (Sedanonic anhydride)


  Mrv0541 02241223412D          

 14 15  0  0  0  0            999 V2000
    1.4489    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -2.2434    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0302271 (Sedanonic anhydride)

HMDB0302271
     RDKit          3D
Sedanonic anhydride
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.2066   -0.2507    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    0.6648    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    0.1707   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -1.1295   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -1.3538   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -2.5830    0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -2.3783    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -3.2193    0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -0.9552    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.3492    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    1.0976   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217    1.3780   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    0.9280   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -0.0702    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -1.3318    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -0.1730   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -0.0591    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.7418    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    1.6725    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.1464   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    0.8979   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -2.0405   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    1.4313    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    1.7300   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    0.7781   -2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324    2.4704   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    0.4860   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    1.8139   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    0.4504    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -0.6718    0.5292 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END
Download

3D SDF for HMDB0302271 (Sedanonic anhydride)


  Mrv0541 02241223412D          

 14 15  0  0  0  0            999 V2000
    1.4489    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -2.2434    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302271

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C1\OC(=O)C2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8+

> <INCHI_KEY>
YHOZXUUDDDOBKS-DHZHZOJOSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.841844705562217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-butylidene-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.096916923666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.019097375020815

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.9245

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-butylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302271 (Sedanonic anhydride)

HMDB0302271
     RDKit          3D
Sedanonic anhydride
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.2066   -0.2507    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    0.6648    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    0.1707   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -1.1295   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -1.3538   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -2.5830    0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -2.3783    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -3.2193    0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -0.9552    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.3492    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    1.0976   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217    1.3780   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    0.9280   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -0.0702    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -1.3318    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -0.1730   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -0.0591    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.7418    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    1.6725    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.1464   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    0.8979   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -2.0405   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    1.4313    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    1.7300   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    0.7781   -2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324    2.4704   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    0.4860   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    1.8139   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    0.4504    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -0.6718    0.5292 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END
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PDB for HMDB0302271 (Sedanonic anhydride)

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       2.705   4.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.209   3.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.777   2.344   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.842   1.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.411  -0.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.038  -0.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.008  -2.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.301  -3.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.658  -2.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.705  -0.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.395  -0.038   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.353  -1.465   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.487  -2.738   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.007  -4.188   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   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10                                                       
CONECT   12    5   13                                                       
CONECT   13    7   12   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0302271 (Sedanonic anhydride)

COMPND    HMDB0302271
HETATM    1  C1  UNL     1       4.207  -0.251   0.546  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.046   0.665   0.343  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.060   0.171  -0.693  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.463  -1.129  -0.373  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.217  -1.354  -0.061  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.390  -2.583   0.243  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.730  -2.378   0.518  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.617  -3.219   0.832  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.969  -0.955   0.378  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.805  -0.349   0.038  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.900   1.098  -0.090  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.922   1.378  -1.176  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.265   0.928  -0.624  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.147  -0.070   0.500  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.910  -1.332   0.558  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.967  -0.173  -0.276  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.658  -0.059   1.547  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.494   0.742   1.306  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.420   1.673   0.116  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.817  -0.146  -1.543  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.497   0.898  -1.233  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.094  -2.040  -0.380  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.483   1.431   0.856  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.052   1.730  -0.039  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.735   0.778  -2.091  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.932   2.470  -1.375  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.914   0.486  -1.399  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.797   1.814  -0.216  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.103   0.450   1.455  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.090  -0.672   0.529  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    5   22
CONECT    5    6   10
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11
CONECT   11   12   23   24
CONECT   12   13   25   26
CONECT   13   14   27   28
CONECT   14   29   30
END
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SMILES for HMDB0302271 (Sedanonic anhydride)

CCC\C=C1\OC(=O)C2=C1CCCC2
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INCHI for HMDB0302271 (Sedanonic anhydride)

InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Name(3E)-3-butylidene-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one
Traditional Name(3E)-3-butylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
CAS Registry NumberNot Available
SMILES
CCC\C=C1\OC(=O)C2=C1CCCC2
InChI Identifier
InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8+
InChI KeyYHOZXUUDDDOBKS-DHZHZOJOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsobenzofurans
Sub ClassNot Available
Direct ParentIsobenzofurans
Alternative Parents
Substituents
  • Isobenzofuran
  • 2-furanone
  • Dihydrofuran
  • Enol ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.91ALOGPS
logP3.1ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.92 m³·mol⁻¹ChemAxon
Polarizability21.84 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+144.92632859911
AllCCS[M+H-H2O]+140.74432859911
AllCCS[M+Na]+149.94232859911
AllCCS[M+NH4]+148.8232859911
AllCCS[M-H]-149.94432859911
AllCCS[M+Na-2H]-150.42532859911
AllCCS[M+HCOO]-151.05232859911
DeepCCS[M+H]+148.64130932474
DeepCCS[M-H]-146.28330932474
DeepCCS[M-2H]-180.91530932474
DeepCCS[M+Na]+156.27230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sedanonic anhydride 10V, Positive-QTOFsplash10-0006-4900000000-f741bbf44e110368af9a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sedanonic anhydride 20V, Positive-QTOFsplash10-000f-6900000000-f7665a92268073655f6b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sedanonic anhydride 40V, Positive-QTOFsplash10-0pdl-9100000000-3c2f9e631880e8242b2a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sedanonic anhydride 10V, Negative-QTOFsplash10-0006-1900000000-133681a8fb3f40b5fb152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sedanonic anhydride 20V, Negative-QTOFsplash10-0007-2900000000-13273b2d5a56f2d872162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sedanonic anhydride 40V, Negative-QTOFsplash10-002g-9600000000-4530d0e27ae83e4543632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sedanonic anhydride 10V, Positive-QTOFsplash10-0006-0900000000-88534cf096aecf57f9f02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sedanonic anhydride 20V, Positive-QTOFsplash10-0006-2900000000-5def4303bcd950a472512021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sedanonic anhydride 40V, Positive-QTOFsplash10-005l-9500000000-c58391e0772ca84a3c792021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sedanonic anhydride 10V, Negative-QTOFsplash10-0006-0900000000-8040ddd65d7e4bf2dfd32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sedanonic anhydride 20V, Negative-QTOFsplash10-0006-0900000000-fe8cf8b8e0f1d630d7ec2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sedanonic anhydride 40V, Negative-QTOFsplash10-0040-6900000000-59241df373a3f5add5f32021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003987
KNApSAcK IDNot Available
Chemspider ID59696669
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71514785
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available