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Showing metabocard for Dhelwangin (HMDB0030703)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:31 UTC
Update Date2022-03-07 02:52:39 UTC
HMDB IDHMDB0030703
Secondary Accession Numbers
  • HMDB30703
Metabolite Identification
Common NameDhelwangin
DescriptionDhelwangin, also known as pogostone, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on Dhelwangin.
Structure
Data?1563862025
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030703 (Dhelwangin)


  Mrv0541 05061305272D          

 16 16  0  0  0  0            999 V2000
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030703 (Dhelwangin)

HMDB0030703
     RDKit          3D
Dhelwangin
 32 32  0  0  0  0  0  0  0  0999 V2000
    5.5643    0.6389    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.1666    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    1.0664   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.6557   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    1.5792   -0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -0.7059   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -1.2223   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -2.4680   -0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -0.3708   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -1.1997   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443   -0.3970   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    0.4651   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    0.4675    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.5377    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -2.7771    0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -1.1008    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    1.5565   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -0.1391   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    0.7591    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    2.1396   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    2.5523   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    0.2991    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.2712   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -1.8817   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -1.8504    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -1.1230   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297    0.6409   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.0868   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    1.4627   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    0.5053    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634    0.1155    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337    1.5190    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  5 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
Download

3D SDF for HMDB0030703 (Dhelwangin)


  Mrv0541 05061305272D          

 16 16  0  0  0  0            999 V2000
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030703

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC(=O)C1=C(O)C=C(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3

> <INCHI_KEY>
AJFJTORMMHWKFW-UHFFFAOYSA-N

> <FORMULA>
C12H16O4

> <MOLECULAR_WEIGHT>
224.253

> <EXACT_MASS>
224.104859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.01136005788847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-6-methyl-3-(4-methylpentanoyl)-2H-pyran-2-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.3426425340000003

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.782991514855226

> <JCHEM_PKA_STRONGEST_BASIC>
-6.392919511404618

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
61.80980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6-methyl-3-(4-methylpentanoyl)pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030703 (Dhelwangin)

HMDB0030703
     RDKit          3D
Dhelwangin
 32 32  0  0  0  0  0  0  0  0999 V2000
    5.5643    0.6389    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.1666    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    1.0664   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.6557   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    1.5792   -0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -0.7059   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -1.2223   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -2.4680   -0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -0.3708   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -1.1997   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443   -0.3970   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    0.4651   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    0.4675    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.5377    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -2.7771    0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -1.1008    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    1.5565   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -0.1391   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    0.7591    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    2.1396   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    2.5523   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    0.2991    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.2712   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -1.8817   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -1.8504    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -1.1230   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297    0.6409   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.0868   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    1.4627   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    0.5053    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634    0.1155    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337    1.5190    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  5 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
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PDB for HMDB0030703 (Dhelwangin)

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       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    4                                                  
CONECT    8    3    6   16                                                  
CONECT    9    5   11   13                                                  
CONECT   10    6   11   14                                                  
CONECT   11    9   10   12                                                  
CONECT   12   11   15   16                                                  
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   12                                                            
CONECT   16    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0030703 (Dhelwangin)

COMPND    HMDB0030703
HETATM    1  C1  UNL     1       5.564   0.639   0.061  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.146   0.167   0.026  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.125   1.066  -0.042  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.796   0.656  -0.076  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.790   1.579  -0.144  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.519  -0.706  -0.039  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.179  -1.222  -0.070  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.007  -2.468  -0.032  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.034  -0.371  -0.145  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.295  -1.200  -0.153  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.544  -0.397  -0.228  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.649   0.465  -1.459  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.784   0.467   0.969  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.617  -1.538   0.030  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.372  -2.777   0.064  1.00  0.00           O  
HETATM   16  O4  UNL     1       3.857  -1.101   0.059  1.00  0.00           O  
HETATM   17  H1  UNL     1       5.717   1.556  -0.531  1.00  0.00           H  
HETATM   18  H2  UNL     1       6.219  -0.139  -0.378  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.892   0.759   1.117  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.342   2.140  -0.072  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.988   2.552  -0.171  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.103   0.299   0.747  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.930   0.271  -1.018  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.237  -1.882  -1.024  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.360  -1.850   0.742  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.397  -1.123  -0.281  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.730   0.641  -1.644  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.262  -0.087  -2.332  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.189   1.463  -1.326  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.918   0.505   1.662  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.663   0.116   1.584  1.00  0.00           H  
HETATM   32  H16 UNL     1      -4.034   1.519   0.704  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5    6    6
CONECT    5   21
CONECT    6    7   14
CONECT    7    8    8    9
CONECT    9   10   22   23
CONECT   10   11   24   25
CONECT   11   12   13   26
CONECT   12   27   28   29
CONECT   13   30   31   32
CONECT   14   15   15   16
END
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SMILES for HMDB0030703 (Dhelwangin)

CC(C)CCC(=O)C1=C(O)C=C(C)OC1=O
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INCHI for HMDB0030703 (Dhelwangin)

InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one, 9ciHMDB
PogostoneHMDB
Chemical FormulaC12H16O4
Average Molecular Weight224.253
Monoisotopic Molecular Weight224.104859
IUPAC Name4-hydroxy-6-methyl-3-(4-methylpentanoyl)-2H-pyran-2-one
Traditional Name4-hydroxy-6-methyl-3-(4-methylpentanoyl)pyran-2-one
CAS Registry Number23800-56-8
SMILES
CC(C)CCC(=O)C1=C(O)C=C(C)OC1=O
InChI Identifier
InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3
InChI KeyAJFJTORMMHWKFW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyranone
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point41 - 41.6 °CNot Available
Boiling Point381.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2749 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.750 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP1.6ALOGPS
logP2.34ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.78ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.81 m³·mol⁻¹ChemAxon
Polarizability24.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.50931661259
DarkChem[M-H]-150.6731661259
DeepCCS[M+H]+149.69430932474
DeepCCS[M-H]-147.33630932474
DeepCCS[M-2H]-182.25930932474
DeepCCS[M+Na]+157.3730932474
AllCCS[M+H]+149.932859911
AllCCS[M+H-H2O]+146.032859911
AllCCS[M+NH4]+153.632859911
AllCCS[M+Na]+154.632859911
AllCCS[M-H]-153.332859911
AllCCS[M+Na-2H]-153.832859911
AllCCS[M+HCOO]-154.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DhelwanginCC(C)CCC(=O)C1=C(O)C=C(C)OC1=O2374.8Standard polar33892256
DhelwanginCC(C)CCC(=O)C1=C(O)C=C(C)OC1=O1807.0Standard non polar33892256
DhelwanginCC(C)CCC(=O)C1=C(O)C=C(C)OC1=O1812.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dhelwangin,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(C(=O)CCC(C)C)C(=O)O11839.3Semi standard non polar33892256
Dhelwangin,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC(C)C)C(=O)O12080.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dhelwangin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udl-9810000000-cdc630197e3ae38e7c282017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dhelwangin GC-MS (1 TMS) - 70eV, Positivesplash10-007o-9240000000-6c6859aadcb36f2ad0e12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dhelwangin 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 - Dhelwangin 10V, Positive-QTOFsplash10-004i-1290000000-497c91c8f2479fb1136a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dhelwangin 20V, Positive-QTOFsplash10-0zfr-5930000000-ce565ae767133e8a56db2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dhelwangin 40V, Positive-QTOFsplash10-0a4i-9500000000-06c242389bf144a92d662016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dhelwangin 10V, Negative-QTOFsplash10-00di-1590000000-f5a678a9099f5b86bbf32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dhelwangin 20V, Negative-QTOFsplash10-004i-3910000000-06d2e85605a65ffc1b1d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dhelwangin 40V, Negative-QTOFsplash10-06su-9700000000-cb5e96a5c82d3f0a41ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dhelwangin 10V, Positive-QTOFsplash10-004i-3290000000-0c93dbbdf61d19f120882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dhelwangin 20V, Positive-QTOFsplash10-004i-6930000000-38138113f4c87671c02e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dhelwangin 40V, Positive-QTOFsplash10-0536-9100000000-db2f1f88c8fd0f0e5a0a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dhelwangin 10V, Negative-QTOFsplash10-00di-0390000000-11278c381c2e2c336a922021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dhelwangin 20V, Negative-QTOFsplash10-00di-2970000000-97b680564edfe5ba4edb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dhelwangin 40V, Negative-QTOFsplash10-056r-9200000000-4d90877c55b8efd94fb02021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB002624
KNApSAcK IDC00054766
Chemspider ID13415784
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54695756
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1602141
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.. .