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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:22 UTC

Update Date

2023-02-21 17:19:26 UTC

HMDB ID

HMDB0030039

Secondary Accession Numbers

HMDB30039

Metabolite Identification

Common Name

Jasmolone

Description

Jasmolone belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review a small amount of articles have been published on Jasmolone.

Structure

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

HMDB0030039
     RDKit          3D
Jasmolone
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.1025    1.0921   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.3154   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.5816    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.8993   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -1.1569    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.2202    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -0.5734    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -1.9712   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    0.6332   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988    0.8804    1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    1.7892   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    1.2519    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.8283    1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.7579   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045    1.1344   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    1.4326    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.4251   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -1.0203   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -0.5046    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -0.9495   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.2044    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.0266    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -2.6712    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -2.0104   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -2.2928   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    0.5425   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074    1.8315    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    2.7268    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.9225   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  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
  4 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

  Mrv0541 02241216552D          

 13 13  0  0  0  0            999 V2000
    2.0647   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979   -1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -1.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.8502    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030039

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\CC1=C(C)C(O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4+

> <INCHI_KEY>
SVRKACAGHUZSGU-SNAWJCMRSA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.2435

> <EXACT_MASS>
180.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.88051730316574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.021810246666666

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.72459197905057

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.369420958232983

> <JCHEM_PKA_STRONGEST_BASIC>
-3.073624043182744

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.2609

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030039
     RDKit          3D
Jasmolone
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.1025    1.0921   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.3154   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.5816    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.8993   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -1.1569    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.2202    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -0.5734    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -1.9712   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    0.6332   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988    0.8804    1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    1.7892   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    1.2519    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.8283    1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.7579   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045    1.1344   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    1.4326    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.4251   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -1.0203   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -0.5046    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -0.9495   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.2044    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.0266    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -2.6712    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -2.0104   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -2.2928   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    0.5425   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074    1.8315    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    2.7268    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.9225   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  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
  4 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  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       3.854  -2.191   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.796  -3.249   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.285  -2.947   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.831  -1.436   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.679  -1.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.132   0.378   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.645   0.831   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.854  -0.074   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.854   3.249   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.645   2.343   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.132   2.796   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.227   1.587   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.285   1.587   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   12                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    7    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0030039
HETATM    1  C1  UNL     1       4.103   1.092  -0.632  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.585  -0.315  -0.832  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.450  -0.582   0.093  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.257  -0.899  -0.384  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.156  -1.157   0.552  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.984  -0.220   0.348  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.208  -0.573   0.035  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.688  -1.971  -0.175  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.093   0.633  -0.090  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.799   0.880   1.072  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.099   1.789  -0.252  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.926   1.252   0.465  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.007   1.828   1.079  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.644   1.758  -1.365  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.205   1.134  -0.610  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.748   1.433   0.377  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.233  -0.425  -1.887  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.433  -1.020  -0.669  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.642  -0.505   1.162  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.171  -0.950  -1.464  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.225  -2.204   0.469  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.506  -1.027   1.587  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.245  -2.671   0.573  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.791  -2.010  -0.184  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.242  -2.293  -1.160  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.720   0.542  -0.986  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.807   1.831   1.314  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.484   2.727   0.164  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.812   1.923  -1.317  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   23   24   25
CONECT    9   10   11   26
CONECT   10   27
CONECT   11   12   28   29
CONECT   12   13   13
END

HMDB0030039
     RDKit          3D
Jasmolone
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.1025    1.0921   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.3154   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.5816    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.8993   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -1.1569    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.2202    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -0.5734    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -1.9712   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    0.6332   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988    0.8804    1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    1.7892   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    1.2519    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.8283    1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.7579   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045    1.1344   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    1.4326    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.4251   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -1.0203   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -0.5046    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -0.9495   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.2044    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.0266    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -2.6712    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -2.0104   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -2.2928   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    0.5425   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074    1.8315    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    2.7268    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.9225   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  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
  4 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-3-methyl-2-(2-pentenyl)-2-cyclopenten-1-one, 9ci	HMDB
Jasmololone	HMDB

Chemical Formula

C₁₁H₁₆O₂

Average Molecular Weight

180.2435

Monoisotopic Molecular Weight

180.115029756

IUPAC Name

4-hydroxy-3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one

Traditional Name

4-hydroxy-3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one

CAS Registry Number

54383-66-3

SMILES

CC\C=C\CC1=C(C)C(O)CC1=O

InChI Identifier

InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4+

InChI Key

SVRKACAGHUZSGU-SNAWJCMRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Cyclic ketone
Secondary alcohol
Ketone
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030039)
Cytoplasm (HMDB: HMDB0030039)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030039)

Source

Endogenous

Endogenous (HMDB: HMDB0030039)

Plant

Plant (HMDB: HMDB0030039)

Exogenous

Food

Food (HMDB: HMDB0030039)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030039)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3385 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.63 g/L	ALOGPS
logP	2.18	ALOGPS
logP	2.02	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	14.37	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.26 m³·mol⁻¹	ChemAxon
Polarizability	20.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	140.146	30932474
DeepCCS	[M-H]-	136.319	30932474
DeepCCS	[M-2H]-	173.755	30932474
DeepCCS	[M+Na]+	149.294	30932474
AllCCS	[M+H]+	142.8	32859911
AllCCS	[M+H-H2O]+	138.6	32859911
AllCCS	[M+NH4]+	146.6	32859911
AllCCS	[M+Na]+	147.7	32859911
AllCCS	[M-H]-	144.8	32859911
AllCCS	[M+Na-2H]-	145.8	32859911
AllCCS	[M+HCOO]-	147.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Jasmolone	CC\C=C\CC1=C(C)C(O)CC1=O	2479.8	Standard polar	33892256
Jasmolone	CC\C=C\CC1=C(C)C(O)CC1=O	1504.4	Standard non polar	33892256
Jasmolone	CC\C=C\CC1=C(C)C(O)CC1=O	1525.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Jasmolone,1TMS,isomer #1	CC/C=C/CC1=C(C)C(O[Si](C)(C)C)CC1=O	1629.7	Semi standard non polar	33892256
Jasmolone,1TMS,isomer #2	CC/C=C/CC1=C(C)C(O)C=C1O[Si](C)(C)C	1619.1	Semi standard non polar	33892256
Jasmolone,2TMS,isomer #1	CC/C=C/CC1=C(C)C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	1733.9	Semi standard non polar	33892256
Jasmolone,2TMS,isomer #1	CC/C=C/CC1=C(C)C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	1717.8	Standard non polar	33892256
Jasmolone,1TBDMS,isomer #1	CC/C=C/CC1=C(C)C(O[Si](C)(C)C(C)(C)C)CC1=O	1858.0	Semi standard non polar	33892256
Jasmolone,1TBDMS,isomer #2	CC/C=C/CC1=C(C)C(O)C=C1O[Si](C)(C)C(C)(C)C	1853.6	Semi standard non polar	33892256
Jasmolone,2TBDMS,isomer #1	CC/C=C/CC1=C(C)C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2177.7	Semi standard non polar	33892256
Jasmolone,2TBDMS,isomer #1	CC/C=C/CC1=C(C)C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2070.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Jasmolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bti-4900000000-8b3856f3183088398a8c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jasmolone GC-MS (1 TMS) - 70eV, Positive	splash10-059i-9530000000-a1a2a28c0ec1733fa5eb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jasmolone 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 - Jasmolone 10V, Positive-QTOF	splash10-03e9-1900000000-a6dfc9535deadc4321c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jasmolone 20V, Positive-QTOF	splash10-0r30-9700000000-7f307b052bde9c7bf0da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jasmolone 40V, Positive-QTOF	splash10-0fbc-9100000000-be6d1799142856cce024	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jasmolone 10V, Negative-QTOF	splash10-004i-0900000000-1a8514698734c85c3456	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jasmolone 20V, Negative-QTOF	splash10-004i-1900000000-da43fb26a93cdf280605	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jasmolone 40V, Negative-QTOF	splash10-0aou-9600000000-49056d5fc6d1860d2685	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jasmolone 10V, Positive-QTOF	splash10-08gi-2900000000-494dff5ef5a5f2fda870	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jasmolone 20V, Positive-QTOF	splash10-0a4i-5900000000-370593b60e8da604304b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jasmolone 40V, Positive-QTOF	splash10-052f-9100000000-d5259ac95862a7a64eb2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jasmolone 10V, Negative-QTOF	splash10-01t9-0900000000-b25d84f359ce2bb087b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jasmolone 20V, Negative-QTOF	splash10-03fr-0900000000-396f9c1f4ef4f3b53909	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jasmolone 40V, Negative-QTOF	splash10-0abd-5900000000-5c69daf1b53a4f118474	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB001341

KNApSAcK ID

Not Available

Chemspider ID

4524423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Jasmolone

METLIN ID

Not Available

PubChem Compound

5374699

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813221

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 Jasmolone (HMDB0030039)

MOL for HMDB0030039 (Jasmolone)

3D MOL for HMDB0030039 (Jasmolone)

3D SDF for HMDB0030039 (Jasmolone)

3D-SDF for HMDB0030039 (Jasmolone)

PDB for HMDB0030039 (Jasmolone)

3D PDB for HMDB0030039 (Jasmolone)

SMILES for HMDB0030039 (Jasmolone)

INCHI for HMDB0030039 (Jasmolone)

Structure for HMDB0030039 (Jasmolone)

3D Structure for HMDB0030039 (Jasmolone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra