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Showing metabocard for Curzerenone C (HMDB0302607)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:05:24 UTC
Update Date2021-09-23 19:05:24 UTC
HMDB IDHMDB0302607
Secondary Accession NumbersNone
Metabolite Identification
Common NameCurzerenone C
DescriptionCurzerenone c is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. Curzerenone c is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Curzerenone c can be found in turmeric, which makes curzerenone c a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302607 (Curzerenone C)


  Mrv1533007131513392D          

 18 19  0  0  1  0            999 V2000
    4.6951    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  1  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  1  0  0  0
 15  6  1  6  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  6  0  0  0
M  END
Download

3D MOL for HMDB0302607 (Curzerenone C)

HMDB0302607
     RDKit          3D
Curzerenone C
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.7171   -2.2125   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -1.0062   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -0.7274   -0.3615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0499   -1.1398    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -1.6038   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -1.2632   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217   -1.9603   -0.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -1.3051   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.0769    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809    1.0392    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -0.0652    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    0.9008    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    1.8292    1.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.7022   -0.5486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4690    1.6993   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    2.5435   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271    1.8400    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -2.4932   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -2.9784   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -0.3069   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   -2.1937    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5075    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160   -1.1669    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -2.6713   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -1.5267   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -1.6336   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    1.9990    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    1.0483    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    0.9310    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    0.8136   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    3.3126   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    2.4590   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    2.8532    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.7397    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.1279    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 15 17  1  0
 14  3  1  0
 11  6  2  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 14 30  1  6
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END
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3D SDF for HMDB0302607 (Curzerenone C)


  Mrv1533007131513392D          

 18 19  0  0  1  0            999 V2000
    4.6951    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  1  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  1  0  0  0
 15  6  1  6  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302607

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(C(C)=C)C(=O)C2=C(C[C@]1(C)C=C)OC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1

> <INCHI_KEY>
ZVMJXSJCBLRAPD-ZFWWWQNUSA-N

> <FORMULA>
C15H18O2

> <MOLECULAR_WEIGHT>
230.307

> <EXACT_MASS>
230.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.990784828530856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6R)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-one

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.3534603653333335

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.612283172663727

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9360609452830775

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
69.0832

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
curzerenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302607 (Curzerenone C)

HMDB0302607
     RDKit          3D
Curzerenone C
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.7171   -2.2125   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -1.0062   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -0.7274   -0.3615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0499   -1.1398    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -1.6038   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -1.2632   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217   -1.9603   -0.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -1.3051   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.0769    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809    1.0392    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -0.0652    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    0.9008    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    1.8292    1.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.7022   -0.5486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4690    1.6993   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    2.5435   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271    1.8400    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -2.4932   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -2.9784   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -0.3069   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   -2.1937    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5075    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160   -1.1669    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -2.6713   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -1.5267   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -1.6336   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    1.9990    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    1.0483    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    0.9310    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    0.8136   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    3.3126   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    2.4590   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    2.8532    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.7397    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.1279    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 15 17  1  0
 14  3  1  0
 11  6  2  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 14 30  1  6
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END
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PDB for HMDB0302607 (Curzerenone C)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       8.764   0.379   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.784   0.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.774  -0.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   18  H   UNK     0       6.258  -3.613   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   15                                                            
CONECT    6    1   15                                                       
CONECT    7   11   15                                                       
CONECT    8   10   17                                                       
CONECT    9    2    3   13                                                  
CONECT   10    4    8   12                                                  
CONECT   11    7   12   17                                                  
CONECT   12   10   11   14                                                  
CONECT   13    9   14   15   18                                             
CONECT   14   12   13   16                                                  
CONECT   15    5    6    7   13                                             
CONECT   16   14                                                            
CONECT   17    8   11                                                       
CONECT   18   13                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0302607 (Curzerenone C)

COMPND    HMDB0302607
HETATM    1  C1  UNL     1      -2.717  -2.212  -0.904  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.175  -1.006  -1.075  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.896  -0.727  -0.362  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.050  -1.140   1.064  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.161  -1.604  -0.997  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.518  -1.263  -0.556  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.622  -1.960  -0.629  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.639  -1.305  -0.121  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.187  -0.077   0.328  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.881   1.039   0.972  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.824  -0.065   0.042  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.758   0.901   0.244  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.931   1.829   1.051  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.492   0.702  -0.549  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.469   1.699  -0.182  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.907   2.544  -1.094  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.027   1.840   1.189  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.656  -2.493  -1.395  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.272  -2.978  -0.279  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.680  -0.307  -1.710  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.680  -2.194   1.237  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.413  -0.507   1.712  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.116  -1.167   1.409  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.078  -2.671  -0.771  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.105  -1.527  -2.117  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.670  -1.634  -0.046  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.408   1.999   0.687  1.00  0.00           H  
HETATM   28  H11 UNL     1       4.941   1.048   0.638  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.846   0.931   2.090  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.185   0.814  -1.609  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.643   3.313  -0.866  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.512   2.459  -2.104  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.450   2.853   1.353  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.217   1.740   1.969  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.855   1.128   1.380  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4    5   14
CONECT    4   21   22   23
CONECT    5    6   24   25
CONECT    6    7   11   11
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   11
CONECT   10   27   28   29
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   30
CONECT   15   16   16   17
CONECT   16   31   32
CONECT   17   33   34   35
END
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SMILES for HMDB0302607 (Curzerenone C)

[H][C@]1(C(C)=C)C(=O)C2=C(C[C@]1(C)C=C)OC=C2C
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INCHI for HMDB0302607 (Curzerenone C)

InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1
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SynonymsNot Available
Chemical FormulaC15H18O2
Average Molecular Weight230.307
Monoisotopic Molecular Weight230.13067982
IUPAC Name(5R,6R)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-one
Traditional Namecurzerenone
CAS Registry NumberNot Available
SMILES
[H][C@]1(C(C)=C)C(=O)C2=C(C[C@]1(C)C=C)OC=C2C
InChI Identifier
InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1
InChI KeyZVMJXSJCBLRAPD-ZFWWWQNUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Menthofuran monoterpenoid
  • Aromatic monoterpenoid
  • Bicyclic monoterpenoid
  • Benzofuran
  • Aryl ketone
  • Aryl alkyl ketone
  • Furan
  • Heteroaromatic compound
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.6ALOGPS
logP3.35ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)18.61ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.08 m³·mol⁻¹ChemAxon
Polarizability25.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+150.50632859911
AllCCS[M+H-H2O]+146.63132859911
AllCCS[M+Na]+155.14632859911
AllCCS[M+NH4]+154.10932859911
AllCCS[M-H]-157.67332859911
AllCCS[M+Na-2H]-157.62632859911
AllCCS[M+HCOO]-157.68332859911
DeepCCS[M+H]+153.8130932474
DeepCCS[M-H]-151.41430932474
DeepCCS[M-2H]-185.24430932474
DeepCCS[M+Na]+160.31830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Curzerenone C 10V, Positive-QTOFsplash10-001i-0190000000-338739324f27cac21f032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Curzerenone C 20V, Positive-QTOFsplash10-0fsm-6960000000-966626376e3b8d0c4a6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Curzerenone C 40V, Positive-QTOFsplash10-0udi-9200000000-68e45d20c86de2f6ba622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Curzerenone C 10V, Negative-QTOFsplash10-004i-0090000000-75f9e6e58eab590965a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Curzerenone C 20V, Negative-QTOFsplash10-004i-0290000000-d3859d8fa81a8286a27a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Curzerenone C 40V, Negative-QTOFsplash10-06yt-4920000000-2251214c78d5888c45df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Curzerenone C 10V, Positive-QTOFsplash10-001i-0090000000-df2b840bd9da24af7d082021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Curzerenone C 20V, Positive-QTOFsplash10-06si-3940000000-1469c99354534bf5c81c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Curzerenone C 40V, Positive-QTOFsplash10-001i-9400000000-b8b0ca8fa1b09f0257912021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Curzerenone C 10V, Negative-QTOFsplash10-004i-0090000000-fb2ff0c6ce4213f1f3762021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Curzerenone C 20V, Negative-QTOFsplash10-004i-0490000000-da7ea2e739fd3ad28fda2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Curzerenone C 40V, Negative-QTOFsplash10-01p9-3900000000-0a2874037685c4ca3c132021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB005333
KNApSAcK IDC00011972
Chemspider ID2339429
KEGG Compound IDC16943
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1389501
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available