Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:06:44 UTC

Update Date

2021-09-23 20:06:47 UTC

HMDB ID

HMDB0302723

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Validene 4,5-dihydrophthalide

Description

Validene 4,5-dihydrophthalide is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Validene 4,5-dihydrophthalide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Validene 4,5-dihydrophthalide can be found in lovage, which makes validene 4,5-dihydrophthalide a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302723
     RDKit          3D
Validene 4,5-dihydrophthalide
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.3656   -1.0567    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.4368    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    0.8967    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.2520   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    0.6737   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -0.2330   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -1.5861   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -2.1800   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -3.4056    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.1208   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    0.0230   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.2987   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    1.2136   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207   -0.1207    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -1.2276    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -1.5107    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -1.4914   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -1.3676    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    0.8157   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    0.8807    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    1.9849    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.5174    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -0.8456   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.4972   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    1.7061   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    1.7318   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    2.0440    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    1.8320    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.7326   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -0.1893    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -2.2016    0.2019 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 11  6  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END


  Mrv0541 02241212542D          

 15 16  0  0  0  0            999 V2000
   -3.6536    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -0.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    2.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302723

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C1/OC(=O)C2=C1CCC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O2/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(14)15-12/h6,8-9H,2-5,7H2,1H3/b12-9-

> <INCHI_KEY>
HMAYXYFQOZZPEZ-XFXZXTDPSA-N

> <FORMULA>
C13H16O2

> <MOLECULAR_WEIGHT>
204.2649

> <EXACT_MASS>
204.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.830669406345155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-pentylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.179563932

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.084769956599637

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.642100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-pentylidene-4,5-dihydro-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302723
     RDKit          3D
Validene 4,5-dihydrophthalide
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.3656   -1.0567    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.4368    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    0.8967    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.2520   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    0.6737   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -0.2330   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -1.5861   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -2.1800   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -3.4056    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.1208   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    0.0230   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.2987   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    1.2136   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207   -0.1207    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -1.2276    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -1.5107    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -1.4914   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -1.3676    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    0.8157   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    0.8807    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    1.9849    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.5174    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -0.8456   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.4972   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    1.7061   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    1.7318   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    2.0440    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    1.8320    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.7326   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -0.1893    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -2.2016    0.2019 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 11  6  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.820   3.575   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.154   2.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.154   1.265   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.820   0.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.486   1.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.486   2.805   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.022   3.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.022   0.789   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.117   2.035   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.546  -0.675   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.546   4.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.040   5.066   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.564   6.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.057   6.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.419   8.315   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6    9   11                                                  
CONECT    8    5    9   10                                                  
CONECT    9    7    8                                                       
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0302723
HETATM    1  C1  UNL     1       4.366  -1.057   0.314  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.265   0.437   0.184  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.818   0.897   0.337  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.974   0.252  -0.740  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.545   0.674  -0.629  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.391  -0.233  -0.434  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.175  -1.586  -0.316  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.413  -2.180  -0.120  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.643  -3.406   0.033  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.442  -1.121  -0.119  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.850   0.023  -0.303  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.585   1.299  -0.359  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.046   1.214  -0.186  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.621  -0.121   0.015  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.880  -1.228   0.049  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.439  -1.511   0.738  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.497  -1.491  -0.698  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.225  -1.368   0.943  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.632   0.816  -0.789  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.911   0.881   0.962  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.735   1.985   0.358  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.487   0.517   1.326  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.073  -0.846  -0.628  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.332   0.497  -1.755  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.243   1.706  -0.705  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.347   1.732  -1.384  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.150   2.044   0.359  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.420   1.832   0.691  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.538   1.733  -1.070  1.00  0.00           H  
HETATM   30  H15 UNL     1      -5.686  -0.189   0.139  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.357  -2.202   0.202  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6    6   25
CONECT    6    7   11
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12
CONECT   12   13   26   27
CONECT   13   14   28   29
CONECT   14   15   15   30
CONECT   15   31
END

HMDB0302723
     RDKit          3D
Validene 4,5-dihydrophthalide
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.3656   -1.0567    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.4368    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    0.8967    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.2520   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    0.6737   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -0.2330   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -1.5861   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -2.1800   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -3.4056    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.1208   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    0.0230   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.2987   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    1.2136   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207   -0.1207    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -1.2276    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -1.5107    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -1.4914   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -1.3676    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    0.8157   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    0.8807    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    1.9849    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.5174    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -0.8456   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.4972   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    1.7061   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    1.7318   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    2.0440    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    1.8320    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.7326   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -0.1893    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -2.2016    0.2019 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 11  6  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₆O₂

Average Molecular Weight

204.2649

Monoisotopic Molecular Weight

204.115029756

IUPAC Name

(3Z)-3-pentylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one

Traditional Name

(3Z)-3-pentylidene-4,5-dihydro-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

CCCC\C=C1/OC(=O)C2=C1CCC=C2

InChI Identifier

InChI=1S/C13H16O2/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(14)15-12/h6,8-9H,2-5,7H2,1H3/b12-9-

InChI Key

HMAYXYFQOZZPEZ-XFXZXTDPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

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 Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Lovage (FooDB: FOOD00100)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.14	ALOGPS
logP	3.18	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.64 m³·mol⁻¹	ChemAxon
Polarizability	23.83 Å³	ChemAxon
Number of Rings	2	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
AllCCS	[M+H]+	148.255	32859911
AllCCS	[M+H-H2O]+	144.147	32859911
AllCCS	[M+Na]+	153.181	32859911
AllCCS	[M+NH4]+	152.079	32859911
AllCCS	[M-H]-	153.482	32859911
AllCCS	[M+Na-2H]-	153.822	32859911
AllCCS	[M+HCOO]-	154.301	32859911
DeepCCS	[M+H]+	154.755	30932474
DeepCCS	[M-H]-	152.397	30932474
DeepCCS	[M-2H]-	187.04	30932474
DeepCCS	[M+Na]+	162.963	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Validene 4,5-dihydrophthalide 10V, Positive-QTOF	splash10-0a4i-5390000000-9d2e0867f6a0292f2aab	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Validene 4,5-dihydrophthalide 20V, Positive-QTOF	splash10-0a4i-9730000000-7a7efa82877f7b666928	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Validene 4,5-dihydrophthalide 40V, Positive-QTOF	splash10-0ufu-9100000000-8b149683af8cd429c294	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Validene 4,5-dihydrophthalide 10V, Negative-QTOF	splash10-0udi-0490000000-c1695111a9c144296a78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Validene 4,5-dihydrophthalide 20V, Negative-QTOF	splash10-0zfr-2960000000-cc46ce4b300b07784bb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Validene 4,5-dihydrophthalide 40V, Negative-QTOF	splash10-0a6r-6900000000-6b46aaf31d09930bc3fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Validene 4,5-dihydrophthalide 10V, Positive-QTOF	splash10-0a4i-0190000000-51eb8a59a520729bbde5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Validene 4,5-dihydrophthalide 20V, Positive-QTOF	splash10-0a4r-1950000000-0e2764e85f33032e60aa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Validene 4,5-dihydrophthalide 40V, Positive-QTOF	splash10-0059-9700000000-185c07517ca1a5ace451	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Validene 4,5-dihydrophthalide 10V, Negative-QTOF	splash10-0udi-0090000000-7f5adf74d70ecbe2137c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Validene 4,5-dihydrophthalide 20V, Negative-QTOF	splash10-0udi-0490000000-251415e88b340e108524	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Validene 4,5-dihydrophthalide 40V, Negative-QTOF	splash10-005a-3900000000-f0310f6cfd18610ababf	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB005934

KNApSAcK ID

Not Available

Chemspider ID

59696674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91719442

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Validene 4,5-dihydrophthalide (HMDB0302723)

MOL for HMDB0302723 (Validene 4,5-dihydrophthalide)

3D MOL for HMDB0302723 (Validene 4,5-dihydrophthalide)

3D SDF for HMDB0302723 (Validene 4,5-dihydrophthalide)

3D-SDF for HMDB0302723 (Validene 4,5-dihydrophthalide)

PDB for HMDB0302723 (Validene 4,5-dihydrophthalide)

3D PDB for HMDB0302723 (Validene 4,5-dihydrophthalide)

SMILES for HMDB0302723 (Validene 4,5-dihydrophthalide)

INCHI for HMDB0302723 (Validene 4,5-dihydrophthalide)

Structure for HMDB0302723 (Validene 4,5-dihydrophthalide)

3D Structure for HMDB0302723 (Validene 4,5-dihydrophthalide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra