Hmdb loader

Showing metabocard for Pyrocurzerenone (HMDB0036454)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:35:47 UTC
Update Date2022-03-07 02:54:55 UTC
HMDB IDHMDB0036454
Secondary Accession Numbers
  • HMDB36454
Metabolite Identification
Common NamePyrocurzerenone
DescriptionPyrocurzerenone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Pyrocurzerenone.
Structure
Data?1563862878
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036454 (Pyrocurzerenone)


  Mrv0541 05061309092D          

 16 18  0  0  0  0            999 V2000
    3.2917    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036454 (Pyrocurzerenone)

HMDB0036454
     RDKit          3D
Pyrocurzerenone
 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.9066   -2.2011    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -1.0014    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -1.2430    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -0.0975   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    1.1865    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854    2.2672    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    3.6666    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    2.0211   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    0.7412   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.2649   -0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -1.0338   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -1.5050   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -2.9188   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -0.3583   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    1.4716    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    0.3016    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -2.0094    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -3.0730    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -2.4522   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -2.2547   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    4.3807    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    3.9414   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    3.7475    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    2.8569   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -1.7114   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -3.5184   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -3.2290   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -3.2415    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    2.1249    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    2.1681   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    0.3211    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    0.3870   -0.6261 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 16  2  1  0
 14  4  1  0
 14  9  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
M  END
Download

3D SDF for HMDB0036454 (Pyrocurzerenone)


  Mrv0541 05061309092D          

 16 18  0  0  0  0            999 V2000
    3.2917    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036454

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=COC2=C1C1=C(CCC(C)=C1)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h6-8H,4-5H2,1-3H3

> <INCHI_KEY>
JSWOSPDHAFLJHZ-UHFFFAOYSA-N

> <FORMULA>
C15H16O

> <MOLECULAR_WEIGHT>
212.2869

> <EXACT_MASS>
212.120115134

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.19553110917998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,8-trimethyl-6H,7H-naphtho[2,1-b]furan

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.575605816333334

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.301654392607455

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
67.8623

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,8-trimethyl-6H,7H-naphtho[2,1-b]furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036454 (Pyrocurzerenone)

HMDB0036454
     RDKit          3D
Pyrocurzerenone
 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.9066   -2.2011    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -1.0014    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -1.2430    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -0.0975   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    1.1865    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854    2.2672    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    3.6666    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    2.0211   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    0.7412   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.2649   -0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -1.0338   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -1.5050   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -2.9188   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -0.3583   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    1.4716    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    0.3016    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -2.0094    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -3.0730    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -2.4522   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -2.2547   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    4.3807    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    3.9414   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    3.7475    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    2.8569   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -1.7114   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -3.5184   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -3.2290   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -3.2415    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    2.1249    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    2.1681   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    0.3211    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    0.3870   -0.6261 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 16  2  1  0
 14  4  1  0
 14  9  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
M  END
Download

PDB for HMDB0036454 (Pyrocurzerenone)

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       6.145   5.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.627  -1.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.816   5.611   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.061   2.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.250   1.486   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.794   4.200   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.360   0.273   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.977   3.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.333   4.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.899   0.225   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.449   4.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.711   1.534   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.983   2.891   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.632   1.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.443   2.939   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.864   1.997   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5    9                                                       
CONECT    5    4   12                                                       
CONECT    6    9   13                                                       
CONECT    7   10   14                                                       
CONECT    8   11   16                                                       
CONECT    9    1    4    6                                                  
CONECT   10    2    7   12                                                  
CONECT   11    3    8   15                                                  
CONECT   12    5   10   13                                                  
CONECT   13    6   12   15                                                  
CONECT   14    7   15   16                                                  
CONECT   15   11   13   14                                                  
CONECT   16    8   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0036454 (Pyrocurzerenone)

COMPND    HMDB0036454
HETATM    1  C1  UNL     1      -2.907  -2.201   0.159  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.002  -1.001   0.125  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.696  -1.243   0.012  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.199  -0.097  -0.022  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.287   1.186   0.060  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.585   2.267   0.020  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.035   3.667   0.111  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.921   2.021  -0.101  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.433   0.741  -0.185  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.640   0.265  -0.302  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.643  -1.034  -0.343  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.321  -1.505  -0.246  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.905  -2.919  -0.253  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.569  -0.358  -0.147  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.730   1.472   0.193  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.620   0.302   0.217  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.801  -2.009   0.764  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.385  -3.073   0.559  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.252  -2.452  -0.861  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.386  -2.255  -0.048  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.849   4.381   0.356  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.484   3.941  -0.834  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.682   3.748   0.979  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.610   2.857  -0.133  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.499  -1.711  -0.437  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.875  -3.518  -0.256  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.297  -3.229  -1.117  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.440  -3.241   0.697  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.908   2.125   1.113  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.075   2.168  -0.635  1.00  0.00           H  
HETATM   31  H15 UNL     1      -3.227   0.321   1.181  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.379   0.387  -0.626  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    8    8
CONECT    7   21   22   23
CONECT    8    9   24
CONECT    9   10   14   14
CONECT   10   11
CONECT   11   12   12   25
CONECT   12   13   14
CONECT   13   26   27   28
CONECT   15   16   29   30
CONECT   16   31   32
END
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SMILES for HMDB0036454 (Pyrocurzerenone)

CC1=COC2=C1C1=C(CCC(C)=C1)C(C)=C2
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INCHI for HMDB0036454 (Pyrocurzerenone)

InChI=1S/C15H16O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h6-8H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6,7-dihydro-1,5,8-trimethylnaphtho[2,1-b]-Furan, 9ciHMDB
Chemical FormulaC15H16O
Average Molecular Weight212.2869
Monoisotopic Molecular Weight212.120115134
IUPAC Name1,5,8-trimethyl-6H,7H-naphtho[2,1-b]furan
Traditional Name1,5,8-trimethyl-6H,7H-naphtho[2,1-b]furan
CAS Registry Number20013-75-6
SMILES
CC1=COC2=C1C1=C(CCC(C)=C1)C(C)=C2
InChI Identifier
InChI=1S/C15H16O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h6-8H,4-5H2,1-3H3
InChI KeyJSWOSPDHAFLJHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Cadinane sesquiterpenoid
  • Naphthofuran
  • Naphthalene
  • Benzofuran
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point76.5 - 77.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.33 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP4.6ALOGPS
logP4.58ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity67.86 m³·mol⁻¹ChemAxon
Polarizability25.2 ųChemAxon
Number of Rings3ChemAxon
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]+150.21231661259
DarkChem[M-H]-149.59131661259
DeepCCS[M+H]+155.2230932474
DeepCCS[M-H]-152.86230932474
DeepCCS[M-2H]-185.94530932474
DeepCCS[M+Na]+161.31430932474
AllCCS[M+H]+145.132859911
AllCCS[M+H-H2O]+141.032859911
AllCCS[M+NH4]+149.032859911
AllCCS[M+Na]+150.232859911
AllCCS[M-H]-153.532859911
AllCCS[M+Na-2H]-153.132859911
AllCCS[M+HCOO]-152.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyrocurzerenoneCC1=COC2=C1C1=C(CCC(C)=C1)C(C)=C22613.4Standard polar33892256
PyrocurzerenoneCC1=COC2=C1C1=C(CCC(C)=C1)C(C)=C21842.3Standard non polar33892256
PyrocurzerenoneCC1=COC2=C1C1=C(CCC(C)=C1)C(C)=C21881.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyrocurzerenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-01vk-0910000000-7d60d8f4ebb3d0f651152017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrocurzerenone 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 - Pyrocurzerenone 10V, Positive-QTOFsplash10-03di-0190000000-661337c58ff2b150f0412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocurzerenone 20V, Positive-QTOFsplash10-03dr-2960000000-e246b25fd9c2c290f3fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocurzerenone 40V, Positive-QTOFsplash10-0zfu-4900000000-baf7e667e6c713bf62032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocurzerenone 10V, Negative-QTOFsplash10-03di-0090000000-e270b6ca27e4819380032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocurzerenone 20V, Negative-QTOFsplash10-03di-0190000000-8ab74db82480360512dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocurzerenone 40V, Negative-QTOFsplash10-02l1-0900000000-0aaa01ab71d31208fff12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocurzerenone 10V, Negative-QTOFsplash10-03di-0090000000-9c7e22b0fde612fcfb732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocurzerenone 20V, Negative-QTOFsplash10-03di-0090000000-9c7e22b0fde612fcfb732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocurzerenone 40V, Negative-QTOFsplash10-052b-0910000000-e145499813899d6276e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocurzerenone 10V, Positive-QTOFsplash10-03di-0090000000-12254cb1e9d89378ff632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocurzerenone 20V, Positive-QTOFsplash10-03di-0090000000-12254cb1e9d89378ff632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocurzerenone 40V, Positive-QTOFsplash10-0ab9-0900000000-457756e73b483353dd452021-09-22Wishart 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 IDFDB015343
KNApSAcK IDC00020156
Chemspider ID29365181
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12314812
PDB IDNot Available
ChEBI ID173606
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1636141
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.