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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:15:36 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036201

Secondary Accession Numbers

HMDB36201

Metabolite Identification

Common Name

(E)-10,11-Dihydro-alpha-atlantone

Description

(E)-10,11-Dihydro-alpha-atlantone 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 (E)-10,11-Dihydro-alpha-atlantone.

Structure

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

HMDB0036201
     RDKit          3D
(E)-10,11-Dihydro-alpha-atlantone
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.1342    2.0388   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    0.6730   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -0.2108    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.3264    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -0.9408    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -1.7105    0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.5996    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -1.1975    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.0660    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -0.0131   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.5588   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -0.5614   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    0.3773   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    0.3827    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    1.4531    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    0.9386    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    2.5344   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    2.6464    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9272   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492    0.3099   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -1.1593   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.4448    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878    1.1120   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -2.6195    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -2.8518    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -2.4885    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -1.4638    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    0.3573   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.0620   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -1.5731   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -1.3636   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4331   -0.5227   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840    1.2569   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945    0.3613    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    1.9133    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    2.2692   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    0.5654    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    1.8406    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
M  END


  Mrv0541 05061308562D          

 16 16  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    1.4289    0.0000    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
    1.4289    0.8250    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
    2.8579    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036201

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC(=O)\C=C(\C)C1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10-

> <INCHI_KEY>
OJEFBZMKKJTKKK-RAXLEYEMSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.3346

> <EXACT_MASS>
218.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.863014516516955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,5-dien-4-one

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.361865823666667

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9284720215575653

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.95019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,5-dien-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036201
     RDKit          3D
(E)-10,11-Dihydro-alpha-atlantone
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.1342    2.0388   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    0.6730   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -0.2108    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.3264    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -0.9408    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -1.7105    0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.5996    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -1.1975    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.0660    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -0.0131   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.5588   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -0.5614   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    0.3773   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    0.3827    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    1.4531    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    0.9386    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    2.5344   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    2.6464    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9272   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492    0.3099   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -1.1593   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.4448    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878    1.1120   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -2.6195    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -2.8518    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -2.4885    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -1.4638    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    0.3573   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.0620   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -1.5731   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -1.3636   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4331   -0.5227   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840    1.2569   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945    0.3613    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    1.9133    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    2.2692   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    0.5654    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    1.8406    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
M  END

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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   14                                                       
CONECT    8    6   14                                                       
CONECT    9   11   15                                                       
CONECT   10   13   15                                                       
CONECT   11    1    2    9                                                  
CONECT   12    3    5    6                                                  
CONECT   13    4   10   14                                                  
CONECT   14    7    8   13                                                  
CONECT   15    9   10   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0036201
HETATM    1  C1  UNL     1       4.134   2.039  -0.724  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.872   0.673  -0.162  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.997  -0.211   0.152  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.578   0.326   0.026  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.201  -0.941   0.552  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.227  -1.711   0.877  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.969  -1.600   0.813  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.221  -1.197   0.540  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.409  -2.066   0.930  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.592  -0.013  -0.263  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.520  -0.559  -1.364  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.932  -0.561  -1.029  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.506   0.377  -0.292  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.934   0.383   0.051  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.608   1.453   0.200  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.280   0.939   0.631  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.187   2.534  -1.025  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.633   2.646   0.052  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.829   1.927  -1.580  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.949   0.310  -0.139  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.019  -1.159  -0.433  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.100  -0.445   1.235  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.888   1.112  -0.214  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.006  -2.620   1.330  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.048  -2.852   1.600  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.837  -2.488   0.028  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.179  -1.464   1.456  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.250   0.357  -0.829  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.388   0.062  -2.291  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.188  -1.573  -1.641  1.00  0.00           H  
HETATM   31  H15 UNL     1      -3.565  -1.364  -1.392  1.00  0.00           H  
HETATM   32  H16 UNL     1      -5.433  -0.523  -0.376  1.00  0.00           H  
HETATM   33  H17 UNL     1      -5.484   1.257  -0.332  1.00  0.00           H  
HETATM   34  H18 UNL     1      -5.094   0.361   1.150  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.098   1.913   1.082  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.538   2.269  -0.567  1.00  0.00           H  
HETATM   37  H21 UNL     1      -1.376   0.565   1.694  1.00  0.00           H  
HETATM   38  H22 UNL     1      -0.606   1.841   0.744  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4    4
CONECT    3   20   21   22
CONECT    4    5   23
CONECT    5    6    6    7
CONECT    7    8    8   24
CONECT    8    9   10
CONECT    9   25   26   27
CONECT   10   11   16   28
CONECT   11   12   29   30
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   14   32   33   34
CONECT   15   16   35   36
CONECT   16   37   38
END

HMDB0036201
     RDKit          3D
(E)-10,11-Dihydro-alpha-atlantone
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.1342    2.0388   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    0.6730   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -0.2108    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.3264    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -0.9408    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -1.7105    0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.5996    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -1.1975    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.0660    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -0.0131   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.5588   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -0.5614   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    0.3773   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    0.3827    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    1.4531    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    0.9386    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    2.5344   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    2.6464    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9272   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492    0.3099   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -1.1593   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.4448    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878    1.1120   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -2.6195    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -2.8518    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -2.4885    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -1.4638    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    0.3573   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.0620   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -1.5731   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -1.3636   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4331   -0.5227   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840    1.2569   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945    0.3613    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    1.9133    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    2.2692   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    0.5654    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    1.8406    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-10,11-Dihydro-a-atlantone	Generator
(e)-10,11-Dihydro-α-atlantone	Generator
(Z)-6-Methyl-2-(4-methyl-3-cyclohexen-1-yl)-2-hepten-4-one	HMDB
10,11-Dihydroatlantone	HMDB
(Z)-10,11-Dihydro-a-atlantone	Generator
(Z)-10,11-Dihydro-α-atlantone	Generator

Chemical Formula

C₁₅H₂₂O

Average Molecular Weight

218.3346

Monoisotopic Molecular Weight

218.167065326

IUPAC Name

(5Z)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,5-dien-4-one

Traditional Name

(5Z)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,5-dien-4-one

CAS Registry Number

57130-00-4

SMILES

CC(C)=CC(=O)\C=C(\C)C1CCC(C)=CC1

InChI Identifier

InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10-

InChI Key

OJEFBZMKKJTKKK-RAXLEYEMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Turmeric (FooDB: FOOD00068)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	4.85	ALOGPS
logP	4.36	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.95 m³·mol⁻¹	ChemAxon
Polarizability	26.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.138	30932474
DeepCCS	[M-H]-	152.78	30932474
DeepCCS	[M-2H]-	185.733	30932474
DeepCCS	[M+Na]+	161.231	30932474
AllCCS	[M+H]+	152.2	32859911
AllCCS	[M+H-H2O]+	148.3	32859911
AllCCS	[M+NH4]+	155.8	32859911
AllCCS	[M+Na]+	156.9	32859911
AllCCS	[M-H]-	158.4	32859911
AllCCS	[M+Na-2H]-	159.1	32859911
AllCCS	[M+HCOO]-	159.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-10,11-Dihydro-alpha-atlantone	CC(C)=CC(=O)\C=C(\C)C1CCC(C)=CC1	2241.0	Standard polar	33892256
(E)-10,11-Dihydro-alpha-atlantone	CC(C)=CC(=O)\C=C(\C)C1CCC(C)=CC1	1726.6	Standard non polar	33892256
(E)-10,11-Dihydro-alpha-atlantone	CC(C)=CC(=O)\C=C(\C)C1CCC(C)=CC1	1757.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w9r-9830000000-fe6414525ee93b163adb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 10V, Positive-QTOF	splash10-014i-1590000000-a6cc71fc7d225c4da70e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 20V, Positive-QTOF	splash10-014r-7930000000-54d732593eb5e6e31b0f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 40V, Positive-QTOF	splash10-1003-9300000000-d8cd61fa0c16089a1f2f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 10V, Negative-QTOF	splash10-014i-1190000000-41657bae0ecb900f4525	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 20V, Negative-QTOF	splash10-0670-8970000000-5bed64d696b9489b5fb7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 40V, Negative-QTOF	splash10-0a4i-9800000000-041e4c289f47823b31dc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 10V, Negative-QTOF	splash10-014i-0090000000-868e2fb00a2cfbf6c529	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 20V, Negative-QTOF	splash10-0159-3940000000-efdac133ce933262b98f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 40V, Negative-QTOF	splash10-014i-8900000000-21d8989a2b339046e088	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 10V, Positive-QTOF	splash10-00n0-6920000000-3fe8c1e5f533cf1dec66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 20V, Positive-QTOF	splash10-00o4-9500000000-4591d2461ae5d5b57d12	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 40V, Positive-QTOF	splash10-0006-9200000000-a3dd2fe41846e1c0b60d	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015058

KNApSAcK ID

C00011643

Chemspider ID

20138031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12299866

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (E)-10,11-Dihydro-alpha-atlantone (HMDB0036201)

MOL for HMDB0036201 ((E)-10,11-Dihydro-alpha-atlantone)

3D MOL for HMDB0036201 ((E)-10,11-Dihydro-alpha-atlantone)

3D SDF for HMDB0036201 ((E)-10,11-Dihydro-alpha-atlantone)

3D-SDF for HMDB0036201 ((E)-10,11-Dihydro-alpha-atlantone)

PDB for HMDB0036201 ((E)-10,11-Dihydro-alpha-atlantone)

3D PDB for HMDB0036201 ((E)-10,11-Dihydro-alpha-atlantone)

SMILES for HMDB0036201 ((E)-10,11-Dihydro-alpha-atlantone)

INCHI for HMDB0036201 ((E)-10,11-Dihydro-alpha-atlantone)

Structure for HMDB0036201 ((E)-10,11-Dihydro-alpha-atlantone)

3D Structure for HMDB0036201 ((E)-10,11-Dihydro-alpha-atlantone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra