Hmdb loader

Showing metabocard for Yuzu lactone (HMDB0032901)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:34 UTC
Update Date2023-02-21 17:22:44 UTC
HMDB IDHMDB0032901
Secondary Accession Numbers
  • HMDB32901
Metabolite Identification
Common NameYuzu lactone
DescriptionYuzu lactone belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Yuzu lactone has been detected, but not quantified in, citrus. This could make yuzu lactone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Yuzu lactone.
Structure
Data?1677000164
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032901 (Yuzu lactone)


  Mrv0541 05061306472D          

 14 14  0  0  0  0            999 V2000
    2.3222   -2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    2.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032901 (Yuzu lactone)

HMDB0032901
     RDKit          3D
Yuzu lactone
 34 34  0  0  0  0  0  0  0  0999 V2000
   -1.3886   -2.3339   -2.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -2.1672   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -2.2297    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -0.9122    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.1882   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    1.2999    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    2.0717   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    2.6844    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    1.6868    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    0.9500   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -0.3611   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -1.2887    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -1.7933    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -1.9436   -0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -2.7399   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -2.8486    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -0.7216    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -0.8758    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.5958   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.2034   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    0.9250    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    2.0046    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    2.9300   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.4459   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    3.0473    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    3.4870   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.9693    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    2.2022    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    1.6045   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -0.7730   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -2.1764    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -0.8466    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -1.1337    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -2.7439    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
M  END
Download

3D SDF for HMDB0032901 (Yuzu lactone)


  Mrv0541 05061306472D          

 14 14  0  0  0  0            999 V2000
    2.3222   -2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    2.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032901

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCCCCC\C=C\CCO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h5,7H,1-4,6,8-11H2/b7-5+

> <INCHI_KEY>
FZKPUQQWULXMCD-FNORWQNLSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.785977237829158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E)-1-oxacyclotridec-10-en-2-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.3441789689999997

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033402094039805

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.23270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-1-oxacyclotridec-10-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032901 (Yuzu lactone)

HMDB0032901
     RDKit          3D
Yuzu lactone
 34 34  0  0  0  0  0  0  0  0999 V2000
   -1.3886   -2.3339   -2.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -2.1672   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -2.2297    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -0.9122    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.1882   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    1.2999    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    2.0717   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    2.6844    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    1.6868    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    0.9500   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -0.3611   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -1.2887    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -1.7933    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -1.9436   -0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -2.7399   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -2.8486    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -0.7216    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -0.8758    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.5958   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.2034   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    0.9250    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    2.0046    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    2.9300   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.4459   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    3.0473    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    3.4870   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.9693    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    2.2022    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    1.6045   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -0.7730   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -2.1764    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -0.8466    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -1.1337    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -2.7439    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
M  END
Download

PDB for HMDB0032901 (Yuzu lactone)

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       4.335  -3.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.811  -2.459   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.795  -3.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.232  -1.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.319  -2.459   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.232  -0.014   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.897  -1.554   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.898   0.756   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.897  -0.014   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.898   2.296   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.231   0.756   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.565   3.066   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.565   4.606   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.231   2.296   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0032901 (Yuzu lactone)

COMPND    HMDB0032901
HETATM    1  O1  UNL     1      -1.389  -2.334  -2.158  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.006  -2.167  -0.978  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.049  -2.230   0.054  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.457  -0.912   0.640  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.042   0.188  -0.312  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.302   1.300   0.408  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.379   2.072  -0.486  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.789   2.684   0.253  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.913   1.687   0.455  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.216   0.950  -0.816  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.400  -0.361  -0.884  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.336  -1.289   0.261  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.935  -1.793   0.543  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.290  -1.944  -0.680  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.945  -2.740  -0.393  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.710  -2.849   0.948  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.948  -0.722   1.589  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.554  -0.876   0.850  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.970   0.596  -0.814  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.428  -0.203  -1.146  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.815   0.925   1.341  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.094   2.005   0.783  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.925   2.930  -0.961  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.025   1.446  -1.326  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.468   3.047   1.245  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.203   3.487  -0.394  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.564   0.969   1.195  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.849   2.202   0.724  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.276   1.605  -1.705  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.614  -0.773  -1.867  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.958  -2.176   0.061  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.742  -0.847   1.204  1.00  0.00           H  
HETATM   33  H19 UNL     1       0.399  -1.134   1.262  1.00  0.00           H  
HETATM   34  H20 UNL     1       1.083  -2.744   1.104  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   31   32
CONECT   13   14   33   34
END
Download

SMILES for HMDB0032901 (Yuzu lactone)

O=C1CCCCCCC\C=C\CCO1
Download

INCHI for HMDB0032901 (Yuzu lactone)

InChI=1S/C12H20O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h5,7H,1-4,6,8-11H2/b7-5+
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
9-Dodecen-12-olideHMDB
Oxacyclotridec-10-en-2-one, 9ciHMDB
Chemical FormulaC12H20O2
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
IUPAC Name(10E)-1-oxacyclotridec-10-en-2-one
Traditional Name(10E)-1-oxacyclotridec-10-en-2-one
CAS Registry Number79894-05-6
SMILES
O=C1CCCCCCC\C=C\CCO1
InChI Identifier
InChI=1S/C12H20O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h5,7H,1-4,6,8-11H2/b7-5+
InChI KeyFZKPUQQWULXMCD-FNORWQNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassNot Available
Direct ParentMacrolides and analogues
Alternative Parents
Substituents
  • Macrolide
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • 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 effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point335.38 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility56.18 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.367 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP4.22ALOGPS
logP3.34ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.23 m³·mol⁻¹ChemAxon
Polarizability22.79 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]+148.57831661259
DarkChem[M-H]-145.91231661259
DeepCCS[M+H]+150.28130932474
DeepCCS[M-H]-146.61930932474
DeepCCS[M-2H]-184.22330932474
DeepCCS[M+Na]+159.88630932474
AllCCS[M+H]+144.432859911
AllCCS[M+H-H2O]+139.932859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.732859911
AllCCS[M-H]-152.132859911
AllCCS[M+Na-2H]-153.032859911
AllCCS[M+HCOO]-154.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Yuzu lactoneO=C1CCCCCCC\C=C\CCO12018.1Standard polar33892256
Yuzu lactoneO=C1CCCCCCC\C=C\CCO11520.8Standard non polar33892256
Yuzu lactoneO=C1CCCCCCC\C=C\CCO11566.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Yuzu lactone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0900000000-09e85d615649d31a684f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Yuzu lactone 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 - Yuzu lactone 10V, Positive-QTOFsplash10-0002-0900000000-726a28ec7cd3badb8fea2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yuzu lactone 20V, Positive-QTOFsplash10-0f6t-3900000000-97fcff4c2b0539c4859e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yuzu lactone 40V, Positive-QTOFsplash10-052f-9400000000-878c8f2c5953ebdbf91e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yuzu lactone 10V, Negative-QTOFsplash10-0002-0900000000-74c36b8e77c3faf719ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yuzu lactone 20V, Negative-QTOFsplash10-0002-3900000000-b65a4e396a782a0734a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yuzu lactone 40V, Negative-QTOFsplash10-0a4l-9800000000-095c65812f1225e9e0ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yuzu lactone 10V, Positive-QTOFsplash10-0002-0900000000-38a52991d8d776f6ea752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yuzu lactone 20V, Positive-QTOFsplash10-002b-0900000000-436dd4ccf73aae67c29c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yuzu lactone 40V, Positive-QTOFsplash10-004i-0900000000-afe20a64f3eefb5669372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yuzu lactone 10V, Negative-QTOFsplash10-0002-0900000000-ef43b29361591e9067152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yuzu lactone 20V, Negative-QTOFsplash10-0002-0900000000-ef43b29361591e9067152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Yuzu lactone 40V, Negative-QTOFsplash10-0006-0900000000-18d46cfbd5bd0bdc62f32021-09-22Wishart 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 IDFDB010884
KNApSAcK IDC00057564
Chemspider ID30776960
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14539994
PDB IDNot Available
ChEBI ID172057
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1627441
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.. .