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Showing metabocard for Acorenone (HMDB0035704)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:43:03 UTC
Update Date2022-03-07 02:54:36 UTC
HMDB IDHMDB0035704
Secondary Accession Numbers
  • HMDB35704
Metabolite Identification
Common NameAcorenone
DescriptionAcorenone belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Acorenone has been detected, but not quantified in, several different foods, such as carrots (Daucus carota ssp. sativus), herbs and spices, root vegetables, and wild carrots (Daucus carota). This could make acorenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Acorenone.
Structure
Data?1563862758
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035704 (Acorenone)


  Mrv0541 05061308392D          

 16 17  0  0  0  0            999 V2000
    0.4875   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035704 (Acorenone)

HMDB0035704
     RDKit          3D
Acorenone
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6068   -1.3079   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -0.5333   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    0.6487   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    1.3261    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    0.3444    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -0.7324    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -1.0421    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -1.7424    1.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    1.1848    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    2.3652    1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    1.7115    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    1.3438   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    0.0728   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -1.0800   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -2.3981   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -1.2444   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -1.8809   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -2.0718   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -0.6600   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    1.0782   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    2.1892   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    1.7030    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -1.6984    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -0.3333    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453    0.5920    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    2.0436    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    2.8759    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    3.1138    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    1.3027    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    2.8251    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    1.0913   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    2.1298   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    0.1145   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -0.9914   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -3.0252   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -3.0508   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -2.2437   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -0.6509   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699   -1.0538    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -2.3159   -0.2151 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  7  2  1  0
 13  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END
Download

3D SDF for HMDB0035704 (Acorenone)


  Mrv0541 05061308392D          

 16 17  0  0  0  0            999 V2000
    0.4875   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035704

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC(C)C11CC=C(C)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3

> <INCHI_KEY>
HBTHUBMUAHAWBC-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.650989985418967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dimethyl-4-(propan-2-yl)spiro[4.5]dec-8-en-7-one

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.199671841333333

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6523243808879124

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.36809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4,8-dimethylspiro[4.5]dec-8-en-7-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035704 (Acorenone)

HMDB0035704
     RDKit          3D
Acorenone
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6068   -1.3079   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -0.5333   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    0.6487   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    1.3261    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    0.3444    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -0.7324    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -1.0421    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -1.7424    1.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    1.1848    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    2.3652    1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    1.7115    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    1.3438   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    0.0728   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -1.0800   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -2.3981   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -1.2444   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -1.8809   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -2.0718   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -0.6600   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    1.0782   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    2.1892   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    1.7030    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -1.6984    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -0.3333    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453    0.5920    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    2.0436    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    2.8759    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    3.1138    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    1.3027    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    2.8251    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    1.0913   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    2.1298   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    0.1145   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -0.9914   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -3.0252   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -3.0508   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -2.2437   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -0.6509   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699   -1.0538    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -2.3159   -0.2151 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  7  2  1  0
 13  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END
Download

PDB for HMDB0035704 (Acorenone)

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       0.910  -3.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.447  -2.261   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.941   3.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.941  -1.941   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7    8   11                                                       
CONECT    8    7   15                                                       
CONECT    9   14   15                                                       
CONECT   10    1    2   13                                                  
CONECT   11    3    7   14                                                  
CONECT   12    4    5   15                                                  
CONECT   13    6   10   15                                                  
CONECT   14    9   11   16                                                  
CONECT   15    8    9   12   13                                             
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0035704 (Acorenone)

COMPND    HMDB0035704
HETATM    1  C1  UNL     1       3.607  -1.308  -1.266  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.624  -0.533  -0.439  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.178   0.649  -0.824  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.207   1.326   0.072  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.075   0.344   0.464  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.736  -0.732   1.233  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.120  -1.042   0.816  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.856  -1.742   1.545  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.855   1.185   1.325  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.143   2.365   1.945  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.936   1.712   0.441  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.519   1.344  -0.930  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.693   0.073  -0.730  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.535  -1.080  -0.966  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.797  -2.398  -0.935  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.771  -1.244  -0.137  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.225  -1.881  -0.542  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.077  -2.072  -1.880  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.274  -0.660  -1.837  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.526   1.078  -1.761  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.818   2.189  -0.484  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.725   1.703   0.966  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.198  -1.698   1.289  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.876  -0.333   2.299  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.245   0.592   2.194  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.644   2.044   2.662  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.917   2.876   2.583  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.189   3.114   1.220  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.940   1.303   0.678  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.024   2.825   0.500  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.378   1.091  -1.605  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.960   2.130  -1.469  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.028   0.115  -1.631  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.925  -0.991  -2.030  1.00  0.00           H  
HETATM   35  H19 UNL     1      -1.062  -3.025  -1.849  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.128  -3.051  -0.099  1.00  0.00           H  
HETATM   37  H21 UNL     1       0.277  -2.244  -1.023  1.00  0.00           H  
HETATM   38  H22 UNL     1      -3.634  -0.651  -0.504  1.00  0.00           H  
HETATM   39  H23 UNL     1      -2.670  -1.054   0.923  1.00  0.00           H  
HETATM   40  H24 UNL     1      -3.129  -2.316  -0.215  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    7
CONECT    3    4   20
CONECT    4    5   21   22
CONECT    5    6    9   13
CONECT    6    7   23   24
CONECT    7    8    8
CONECT    9   10   11   25
CONECT   10   26   27   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14   33
CONECT   14   15   16   34
CONECT   15   35   36   37
CONECT   16   38   39   40
END
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SMILES for HMDB0035704 (Acorenone)

CC(C)C1CCC(C)C11CC=C(C)C(=O)C1
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INCHI for HMDB0035704 (Acorenone)

InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H24O
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
IUPAC Name1,8-dimethyl-4-(propan-2-yl)spiro[4.5]dec-8-en-7-one
Traditional Name1-isopropyl-4,8-dimethylspiro[4.5]dec-8-en-7-one
CAS Registry Number5956-05-8
SMILES
CC(C)C1CCC(C)C11CC=C(C)C(=O)C1
InChI Identifier
InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3
InChI KeyHBTHUBMUAHAWBC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point292.00 to 293.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.630 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0088 g/LALOGPS
logP4.5ALOGPS
logP4.2ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.37 m³·mol⁻¹ChemAxon
Polarizability26.65 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
DarkChem[M+H]+150.4831661259
DarkChem[M-H]-147.84531661259
DeepCCS[M-2H]-189.6730932474
DeepCCS[M+Na]+164.76930932474
AllCCS[M+H]+151.632859911
AllCCS[M+H-H2O]+147.732859911
AllCCS[M+NH4]+155.232859911
AllCCS[M+Na]+156.232859911
AllCCS[M-H]-161.032859911
AllCCS[M+Na-2H]-161.632859911
AllCCS[M+HCOO]-162.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcorenoneCC(C)C1CCC(C)C11CC=C(C)C(=O)C12114.0Standard polar33892256
AcorenoneCC(C)C1CCC(C)C11CC=C(C)C(=O)C11730.1Standard non polar33892256
AcorenoneCC(C)C1CCC(C)C11CC=C(C)C(=O)C11681.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Acorenone,1TMS,isomer #1CC1=CCC2(C=C1O[Si](C)(C)C)C(C)CCC2C(C)C1873.6Semi standard non polar33892256
Acorenone,1TMS,isomer #1CC1=CCC2(C=C1O[Si](C)(C)C)C(C)CCC2C(C)C1755.5Standard non polar33892256
Acorenone,1TBDMS,isomer #1CC1=CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)CCC2C(C)C2087.0Semi standard non polar33892256
Acorenone,1TBDMS,isomer #1CC1=CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)CCC2C(C)C1964.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acorenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-7930000000-fcb581b526b1ec4db5fb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acorenone 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 - Acorenone 10V, Positive-QTOFsplash10-00di-0390000000-36c19a22d3bd1e054f5d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acorenone 20V, Positive-QTOFsplash10-00di-0930000000-40fb4fed57a23467c4e02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acorenone 40V, Positive-QTOFsplash10-0zfr-8900000000-86f019abd13b475d7e382016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acorenone 10V, Negative-QTOFsplash10-014i-0090000000-7e57e95a9b0dcffa596a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acorenone 20V, Negative-QTOFsplash10-014i-0190000000-be6daf53596f22ada4cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acorenone 40V, Negative-QTOFsplash10-0udi-4940000000-a0205943ae7602fe49d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acorenone 10V, Positive-QTOFsplash10-00di-0290000000-3aa8a2d5410129cab6292021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acorenone 20V, Positive-QTOFsplash10-05xr-7940000000-6bb9d8bf18117f1b094d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acorenone 40V, Positive-QTOFsplash10-054o-9300000000-edf42e7eb4a2da486c2f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acorenone 10V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acorenone 20V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acorenone 40V, Negative-QTOFsplash10-016r-0960000000-c6baca8313a56e39b0d42021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB014426
KNApSAcK IDC00054955
Chemspider ID498199
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound573024
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1565001
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.. .