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Showing metabocard for Bovolide (HMDB0039159)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:31:41 UTC
Update Date2023-02-21 17:26:52 UTC
HMDB IDHMDB0039159
Secondary Accession Numbers
  • HMDB39159
Metabolite Identification
Common NameBovolide
DescriptionBovolide belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Bovolide is a herbal, minty, and spicy tasting compound. Bovolide is found, on average, in the highest concentration within peppermints (Mentha X piperita). Bovolide has also been detected, but not quantified in, herbs and spices. This could make bovolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bovolide.
Structure
Data?1677000412
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039159 (Bovolide)


  Mrv0541 05061310532D          

 13 13  0  0  0  0            999 V2000
    4.0760   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039159 (Bovolide)

HMDB0039159
     RDKit          3D
Bovolide
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.2658    0.9008    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -0.0458    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -0.1182   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.0660   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.6803    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.2832    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.0935    2.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326    0.4513    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    0.8444    2.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    0.2947    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.5570   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.1413   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -0.4032   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    0.4130   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    1.7614   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    1.2788    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.2949    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -1.0270    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.8797   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.4663   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -1.9585    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -1.5774   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -0.7000    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    1.1446   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -0.4250   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    1.1468   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    0.1053   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    0.1641   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -1.4380   -1.8969 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END
Download

3D SDF for HMDB0039159 (Bovolide)


  Mrv0541 05061310532D          

 13 13  0  0  0  0            999 V2000
    4.0760   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039159

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C1\OC(=O)C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7H,4-6H2,1-3H3/b10-7+

> <INCHI_KEY>
MTQPZHNZYWAXEH-JXMROGBWSA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.2435

> <EXACT_MASS>
180.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.33684074184773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-3,4-dimethyl-5-pentylidene-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.116074161333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0089776837199205

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.12570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-3,4-dimethyl-5-pentylidenefuran-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039159 (Bovolide)

HMDB0039159
     RDKit          3D
Bovolide
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.2658    0.9008    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -0.0458    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -0.1182   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.0660   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.6803    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.2832    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.0935    2.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326    0.4513    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    0.8444    2.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    0.2947    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.5570   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.1413   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -0.4032   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    0.4130   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    1.7614   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    1.2788    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.2949    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -1.0270    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.8797   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.4663   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -1.9585    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -1.5774   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -0.7000    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    1.1446   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -0.4250   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    1.1468   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    0.1053   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    0.1641   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -1.4380   -1.8969 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END
Download

PDB for HMDB0039159 (Bovolide)

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       7.609  -3.706   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.703  -2.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.172  -2.621   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.267  -1.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9   10                                                  
CONECT    9    3    8   11                                                  
CONECT   10    7    8   13                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0039159 (Bovolide)

COMPND    HMDB0039159
HETATM    1  C1  UNL     1       4.266   0.901   0.384  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.150  -0.046   0.737  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.172  -0.118  -0.435  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.028  -1.066  -0.117  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.254  -0.680   1.047  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.998  -0.283   1.004  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.774   0.093   2.134  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.033   0.451   1.703  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.016   0.844   2.383  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.046   0.295   0.260  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.183   0.557  -0.663  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.839  -0.141  -0.162  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.434  -0.403  -1.557  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.052   0.413  -0.191  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.857   1.761  -0.216  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.724   1.279   1.321  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.557   0.295   1.604  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.560  -1.027   0.983  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.766   0.880  -0.675  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.758  -0.466  -1.306  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.670  -1.959   0.319  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.577  -1.577  -0.938  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.693  -0.700   2.065  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.872   1.145  -1.528  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.636  -0.425  -0.985  1.00  0.00           H  
HETATM   26  H13 UNL     1      -4.938   1.147  -0.109  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.246   0.105  -2.189  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.549   0.164  -1.903  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.519  -1.438  -1.897  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6   23
CONECT    6    7   12
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   12   12
CONECT   11   24   25   26
CONECT   12   13
CONECT   13   27   28   29
END
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SMILES for HMDB0039159 (Bovolide)

CCCC\C=C1\OC(=O)C(C)=C1C
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INCHI for HMDB0039159 (Bovolide)

InChI=1S/C11H16O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7H,4-6H2,1-3H3/b10-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4-Dimethyl-5-pentylidene-2(5H)-furanoneHMDB
Chemical FormulaC11H16O2
Average Molecular Weight180.2435
Monoisotopic Molecular Weight180.115029756
IUPAC Name(5E)-3,4-dimethyl-5-pentylidene-2,5-dihydrofuran-2-one
Traditional Name(5E)-3,4-dimethyl-5-pentylidenefuran-2-one
CAS Registry Number774-64-1
SMILES
CCCC\C=C1\OC(=O)C(C)=C1C
InChI Identifier
InChI=1S/C11H16O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7H,4-6H2,1-3H3/b10-7+
InChI KeyMTQPZHNZYWAXEH-JXMROGBWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Enol ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point302.00 to 303.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility194.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.029 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.01 g/LALOGPS
logP3.54ALOGPS
logP3.12ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.13 m³·mol⁻¹ChemAxon
Polarizability21.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.0131661259
DarkChem[M-H]-144.02331661259
DeepCCS[M+H]+146.63230932474
DeepCCS[M-H]-143.71730932474
DeepCCS[M-2H]-179.99430932474
DeepCCS[M+Na]+155.53230932474
AllCCS[M+H]+140.932859911
AllCCS[M+H-H2O]+136.732859911
AllCCS[M+NH4]+144.832859911
AllCCS[M+Na]+146.032859911
AllCCS[M-H]-145.332859911
AllCCS[M+Na-2H]-146.432859911
AllCCS[M+HCOO]-147.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BovolideCCCC\C=C1\OC(=O)C(C)=C1C2174.7Standard polar33892256
BovolideCCCC\C=C1\OC(=O)C(C)=C1C1512.9Standard non polar33892256
BovolideCCCC\C=C1\OC(=O)C(C)=C1C1481.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bovolide GC-MS (Non-derivatized) - 70eV, Positivesplash10-057i-9500000000-e3183d3c556d5cc7527d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bovolide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovolide 10V, Positive-QTOFsplash10-001i-2900000000-8e44886d59258d1063342016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovolide 20V, Positive-QTOFsplash10-0bt9-3900000000-7207668bad77bc5bfb422016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovolide 40V, Positive-QTOFsplash10-1003-9000000000-af515284651118595fa62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovolide 10V, Negative-QTOFsplash10-004i-1900000000-920a777f1fb60f9a2a692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovolide 20V, Negative-QTOFsplash10-004r-2900000000-698fb3007eb2b1444fd02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovolide 40V, Negative-QTOFsplash10-014i-9500000000-613857f18fd30f3b6aa82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovolide 10V, Positive-QTOFsplash10-001i-1900000000-6a9684e2de2accc7e3152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovolide 20V, Positive-QTOFsplash10-004i-8900000000-f1a1f074c3c154470e562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovolide 40V, Positive-QTOFsplash10-0kdl-9100000000-08eecdd16b72748af7752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovolide 10V, Negative-QTOFsplash10-004i-0900000000-ed614b6bd089f6f9641a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovolide 20V, Negative-QTOFsplash10-004i-1900000000-8da14bba14d286291c392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bovolide 40V, Negative-QTOFsplash10-00tr-6900000000-55331dd2b26426f969922021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB018683
KNApSAcK IDC00044813
Chemspider ID4938397
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6433214
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1428301
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .