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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:57:47 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036787

Secondary Accession Numbers

HMDB36787

Metabolite Identification

Common Name

alpha,gamma-Onoceradienedione

Description

alpha,gamma-Onoceradienedione, also known as α,γ-onoceradienedione, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on alpha,gamma-Onoceradienedione.

Structure

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


  Mrv0541 05061309202D          

 32 35  0  0  0  0            999 V2000
    2.8579    3.3000    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
    0.5303    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
M  END

HMDB0036787
     RDKit          3D
alpha,gamma-Onoceradienedione
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M  END


  Mrv0541 05061309202D          

 32 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0036787

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3

> <INCHI_KEY>
AVJMTAKTBATOTJ-UHFFFAOYSA-N

> <FORMULA>
C30H46O2

> <MOLECULAR_WEIGHT>
438.685

> <EXACT_MASS>
438.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.28699521903799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-decahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-one

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
7.704508360333333

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.614657958650383

> <JCHEM_PKA_STRONGEST_BASIC>
-7.16996286674385

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
133.60969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-hexahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036787
     RDKit          3D
alpha,gamma-Onoceradienedione
 78 81  0  0  0  0  0  0  0  0999 V2000
   -1.3764    2.7154    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.4564    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    1.0224    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.0776    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -0.7127    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516   -0.7137    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064   -1.6674   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6093   -1.1914    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542    0.6652    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175    1.0773    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    1.6249   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725    0.9455   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -0.1485   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -1.2506   -1.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    0.3943   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -0.6360   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.0881   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -0.8212    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.9571   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -3.2148   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608   -1.8751   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -0.7349   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    0.4157   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    1.2371   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.7341   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    1.0241   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    0.9012    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5553    1.5933    1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -0.1551    1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.8891    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -0.0101    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    1.1835    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    3.4330    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    3.0104   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    0.7832    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    1.9601    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -0.8917    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.2806    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -1.8186    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -2.5971   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7220   -1.9861   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9024   -1.2483   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398   -0.3589    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4528   -1.9337    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.7186    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    2.2433   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    2.3645    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    1.7338   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    0.5592   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -2.2350   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -1.1572   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -1.1456   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    0.8087   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.4185   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.0644    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    0.8630    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    0.5126   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -1.2513    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -4.0703   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -3.2130    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -3.3795   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -2.7312   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -0.4300   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -1.1341   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.0611   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    3.1270    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    3.3092   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    2.9491   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    0.1798   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181    0.9901   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    1.9387   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501   -0.8979    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    0.2150    2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -1.7657    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -1.3378    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    2.0624    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.5150    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.8619    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15  2  1  0
 31 18  1  0
 13  5  1  0
 31 23  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.990  10.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.990  10.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.679  -1.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.658  -1.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   13   19                                                       
CONECT   10   14   20                                                       
CONECT   11   12   21                                                       
CONECT   12   11   22                                                       
CONECT   13    9   23                                                       
CONECT   14   10   24                                                       
CONECT   15   17   25                                                       
CONECT   16   18   26                                                       
CONECT   17   15   29                                                       
CONECT   18   16   30                                                       
CONECT   19    1    9   21                                                  
CONECT   20    2   10   22                                                  
CONECT   21   11   19   29                                                  
CONECT   22   12   20   30                                                  
CONECT   23   13   27   29                                                  
CONECT   24   14   28   30                                                  
CONECT   25   15   27   31                                                  
CONECT   26   16   28   32                                                  
CONECT   27    3    4   23   25                                             
CONECT   28    5    6   24   26                                             
CONECT   29    7   17   21   23                                             
CONECT   30    8   18   22   24                                             
CONECT   31   25                                                            
CONECT   32   26                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0036787
HETATM    1  C1  UNL     1      -1.376   2.715   0.107  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.735   1.456   0.349  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.239   1.022   1.658  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.222  -0.078   1.670  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.615  -0.713   0.401  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.152  -0.714   0.367  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.706  -1.667  -0.628  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.609  -1.191   1.748  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.654   0.665   0.206  1.00  0.00           C  
HETATM   10  O1  UNL     1      -6.717   1.077   0.636  1.00  0.00           O  
HETATM   11  C10 UNL     1      -4.798   1.625  -0.539  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.873   0.946  -1.485  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.039  -0.149  -0.857  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.943  -1.251  -1.924  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.652   0.394  -0.691  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.654  -0.636  -0.205  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.662   0.088  -0.034  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.763  -0.821   0.457  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.044  -1.957  -0.459  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.219  -3.215  -0.468  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.061  -1.875  -1.301  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.991  -0.735  -1.443  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.674   0.416  -0.557  1.00  0.00           C  
HETATM   24  C23 UNL     1       4.888   1.237  -0.284  1.00  0.00           C  
HETATM   25  C24 UNL     1       4.577   2.734  -0.252  1.00  0.00           C  
HETATM   26  C25 UNL     1       5.883   1.024  -1.407  1.00  0.00           C  
HETATM   27  C26 UNL     1       5.569   0.901   0.980  1.00  0.00           C  
HETATM   28  O2  UNL     1       6.555   1.593   1.264  1.00  0.00           O  
HETATM   29  C27 UNL     1       5.200  -0.155   1.919  1.00  0.00           C  
HETATM   30  C28 UNL     1       3.980  -0.889   1.472  1.00  0.00           C  
HETATM   31  C29 UNL     1       3.008  -0.010   0.732  1.00  0.00           C  
HETATM   32  C30 UNL     1       2.663   1.183   1.561  1.00  0.00           C  
HETATM   33  H1  UNL     1      -1.459   3.433   0.895  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.010   3.010  -0.859  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.321   0.783   2.276  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.624   1.960   2.165  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.808  -0.892   2.344  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.105   0.281   2.287  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.364  -1.819   0.383  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.107  -2.597  -0.634  1.00  0.00           H  
HETATM   41  H9  UNL     1      -6.722  -1.986  -0.245  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.902  -1.248  -1.627  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.040  -0.359   2.347  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.453  -1.934   1.654  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.800  -1.719   2.253  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.503   2.243  -1.168  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.306   2.365   0.132  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.228   1.734  -1.950  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.495   0.559  -2.340  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.879  -2.235  -1.444  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.749  -1.157  -2.675  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.988  -1.146  -2.517  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.343   0.809  -1.682  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.471  -1.418  -0.989  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.031  -1.064   0.726  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.517   0.863   0.738  1.00  0.00           H  
HETATM   57  H25 UNL     1       0.957   0.513  -1.015  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.430  -1.251   1.423  1.00  0.00           H  
HETATM   59  H27 UNL     1       1.912  -4.070  -0.220  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.447  -3.213   0.299  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.811  -3.379  -1.467  1.00  0.00           H  
HETATM   62  H30 UNL     1       3.246  -2.731  -1.968  1.00  0.00           H  
HETATM   63  H31 UNL     1       3.952  -0.430  -2.521  1.00  0.00           H  
HETATM   64  H32 UNL     1       5.020  -1.134  -1.305  1.00  0.00           H  
HETATM   65  H33 UNL     1       2.928   1.061  -1.099  1.00  0.00           H  
HETATM   66  H34 UNL     1       4.567   3.127   0.786  1.00  0.00           H  
HETATM   67  H35 UNL     1       5.388   3.309  -0.779  1.00  0.00           H  
HETATM   68  H36 UNL     1       3.649   2.949  -0.812  1.00  0.00           H  
HETATM   69  H37 UNL     1       6.576   0.180  -1.208  1.00  0.00           H  
HETATM   70  H38 UNL     1       5.418   0.990  -2.391  1.00  0.00           H  
HETATM   71  H39 UNL     1       6.547   1.939  -1.409  1.00  0.00           H  
HETATM   72  H40 UNL     1       6.050  -0.898   1.938  1.00  0.00           H  
HETATM   73  H41 UNL     1       5.131   0.215   2.967  1.00  0.00           H  
HETATM   74  H42 UNL     1       4.278  -1.766   0.842  1.00  0.00           H  
HETATM   75  H43 UNL     1       3.409  -1.338   2.328  1.00  0.00           H  
HETATM   76  H44 UNL     1       2.344   2.062   0.997  1.00  0.00           H  
HETATM   77  H45 UNL     1       3.512   1.515   2.218  1.00  0.00           H  
HETATM   78  H46 UNL     1       1.866   0.862   2.283  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   15
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   13   39
CONECT    6    7    8    9
CONECT    7   40   41   42
CONECT    8   43   44   45
CONECT    9   10   10   11
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   15
CONECT   14   50   51   52
CONECT   15   16   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   31   58
CONECT   19   20   21   21
CONECT   20   59   60   61
CONECT   21   22   62
CONECT   22   23   63   64
CONECT   23   24   31   65
CONECT   24   25   26   27
CONECT   25   66   67   68
CONECT   26   69   70   71
CONECT   27   28   28   29
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32
CONECT   32   76   77   78
END

HMDB0036787
     RDKit          3D
alpha,gamma-Onoceradienedione
 78 81  0  0  0  0  0  0  0  0999 V2000
   -1.3764    2.7154    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.4564    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    1.0224    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.0776    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -0.7127    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516   -0.7137    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064   -1.6674   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6093   -1.1914    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542    0.6652    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175    1.0773    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    1.6249   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725    0.9455   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -0.1485   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -1.2506   -1.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    0.3943   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -0.6360   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.0881   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -0.8212    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.9571   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -3.2148   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608   -1.8751   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -0.7349   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    0.4157   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    1.2371   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.7341   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    1.0241   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    0.9012    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5553    1.5933    1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -0.1551    1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.8891    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -0.0101    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    1.1835    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    3.4330    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    3.0104   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    0.7832    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    1.9601    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -0.8917    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.2806    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -1.8186    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -2.5971   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7220   -1.9861   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9024   -1.2483   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398   -0.3589    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4528   -1.9337    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.7186    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    2.2433   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    2.3645    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    1.7338   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    0.5592   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -2.2350   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -1.1572   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -1.1456   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    0.8087   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.4185   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.0644    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    0.8630    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    0.5126   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -1.2513    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -4.0703   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -3.2130    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -3.3795   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -2.7312   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -0.4300   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -1.1341   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.0611   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    3.1270    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    3.3092   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    2.9491   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    0.1798   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181    0.9901   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    1.9387   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501   -0.8979    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    0.2150    2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -1.7657    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -1.3378    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    2.0624    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.5150    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.8619    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15  2  1  0
 31 18  1  0
 13  5  1  0
 31 23  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a,g-Onoceradienedione	Generator
Α,γ-onoceradienedione	Generator

Chemical Formula

C₃₀H₄₆O₂

Average Molecular Weight

438.685

Monoisotopic Molecular Weight

438.349780716

IUPAC Name

5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-decahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-one

Traditional Name

5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-hexahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one

CAS Registry Number

19940-78-4

SMILES

CC1=CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C

InChI Identifier

InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3

InChI Key

AVJMTAKTBATOTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036787)

Source

Endogenous

Endogenous (HMDB: HMDB0036787)

Plant

Plant (HMDB: HMDB0036787)

Animal

Animal (HMDB: HMDB0036787)

Exogenous

Food

Food (HMDB: HMDB0036787)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036787)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036787)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036787)

Lipid metabolism pathway (HMDB: HMDB0036787)

Cellular process

Cell signaling (HMDB: HMDB0036787)

Biochemical process

Lipid transport (HMDB: HMDB0036787)

Role

Biological role

Energy source (HMDB: HMDB0036787)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036787)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	127 - 128 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.7e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	6.52	ALOGPS
logP	7.7	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	19.61	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.61 m³·mol⁻¹	ChemAxon
Polarizability	52.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	203.462	31661259
DarkChem	[M-H]-	198.117	31661259
DeepCCS	[M-2H]-	235.409	30932474
DeepCCS	[M+Na]+	210.636	30932474
AllCCS	[M+H]+	213.8	32859911
AllCCS	[M+H-H2O]+	211.9	32859911
AllCCS	[M+NH4]+	215.6	32859911
AllCCS	[M+Na]+	216.1	32859911
AllCCS	[M-H]-	216.1	32859911
AllCCS	[M+Na-2H]-	217.7	32859911
AllCCS	[M+HCOO]-	219.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.5 minutes	32390414
Predicted by Siyang on May 30, 2022	25.1536 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3649.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	735.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	311.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	264.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	626.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	932.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1163.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1937.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	675.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1907.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	686.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	565.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	288.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	658.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha,gamma-Onoceradienedione	CC1=CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C	3017.8	Standard polar	33892256
alpha,gamma-Onoceradienedione	CC1=CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C	3330.2	Standard non polar	33892256
alpha,gamma-Onoceradienedione	CC1=CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C	3616.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha,gamma-Onoceradienedione,1TMS,isomer #1	C=C1CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(C)=CCC2C(C)(C)C(O[Si](C)(C)C)=CCC12C	3538.2	Semi standard non polar	33892256
alpha,gamma-Onoceradienedione,1TMS,isomer #1	C=C1CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(C)=CCC2C(C)(C)C(O[Si](C)(C)C)=CCC12C	3291.4	Standard non polar	33892256
alpha,gamma-Onoceradienedione,1TMS,isomer #2	C=C1CCC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C1CCC1C(C)=CCC2C(C)(C)C(=O)CCC12C	3533.6	Semi standard non polar	33892256
alpha,gamma-Onoceradienedione,1TMS,isomer #2	C=C1CCC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C1CCC1C(C)=CCC2C(C)(C)C(=O)CCC12C	3287.8	Standard non polar	33892256
alpha,gamma-Onoceradienedione,2TMS,isomer #1	C=C1CCC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C1CCC1C(C)=CCC2C(C)(C)C(O[Si](C)(C)C)=CCC12C	3575.4	Semi standard non polar	33892256
alpha,gamma-Onoceradienedione,2TMS,isomer #1	C=C1CCC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C1CCC1C(C)=CCC2C(C)(C)C(O[Si](C)(C)C)=CCC12C	3287.1	Standard non polar	33892256
alpha,gamma-Onoceradienedione,1TBDMS,isomer #1	C=C1CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(C)=CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC12C	3753.2	Semi standard non polar	33892256
alpha,gamma-Onoceradienedione,1TBDMS,isomer #1	C=C1CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(C)=CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC12C	3477.6	Standard non polar	33892256
alpha,gamma-Onoceradienedione,1TBDMS,isomer #2	C=C1CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C1CCC1C(C)=CCC2C(C)(C)C(=O)CCC12C	3748.4	Semi standard non polar	33892256
alpha,gamma-Onoceradienedione,1TBDMS,isomer #2	C=C1CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C1CCC1C(C)=CCC2C(C)(C)C(=O)CCC12C	3471.9	Standard non polar	33892256
alpha,gamma-Onoceradienedione,2TBDMS,isomer #1	C=C1CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C1CCC1C(C)=CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC12C	4009.5	Semi standard non polar	33892256
alpha,gamma-Onoceradienedione,2TBDMS,isomer #1	C=C1CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C1CCC1C(C)=CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC12C	3599.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,gamma-Onoceradienedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-06y9-1469600000-2fecdca0efdf976d4d73	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,gamma-Onoceradienedione 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 - alpha,gamma-Onoceradienedione 10V, Positive-QTOF	splash10-000i-0011900000-5b6d3dae8ba9529c30de	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,gamma-Onoceradienedione 20V, Positive-QTOF	splash10-014r-0196400000-43ed0f7ae04fdb41c990	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,gamma-Onoceradienedione 40V, Positive-QTOF	splash10-05mk-0459100000-b7c9f325060afa0e4764	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,gamma-Onoceradienedione 10V, Negative-QTOF	splash10-000i-0000900000-3735328a8bd00d3704fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,gamma-Onoceradienedione 20V, Negative-QTOF	splash10-000i-0000900000-a1aca96c027e9482fd58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,gamma-Onoceradienedione 40V, Negative-QTOF	splash10-00xr-5030900000-03dc2610eb7ecca75f91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,gamma-Onoceradienedione 10V, Negative-QTOF	splash10-000i-0000900000-c5b5a44330ecbfcc21f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,gamma-Onoceradienedione 20V, Negative-QTOF	splash10-000i-0003900000-866449b9ad1a746388be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,gamma-Onoceradienedione 40V, Negative-QTOF	splash10-00li-0092500000-7926343f2b5e62229f69	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,gamma-Onoceradienedione 10V, Positive-QTOF	splash10-0079-0020900000-9f6bf1628a75c9caf5a2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,gamma-Onoceradienedione 20V, Positive-QTOF	splash10-000f-3019300000-f691b6c413abc49f51b0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,gamma-Onoceradienedione 40V, Positive-QTOF	splash10-0007-9583000000-7ee01764f496905e3d8c	2021-09-25	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

FDB015729

KNApSAcK ID

C00057217

Chemspider ID

35014249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752052

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857201

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 alpha,gamma-Onoceradienedione (HMDB0036787)

MOL for HMDB0036787 (alpha,gamma-Onoceradienedione)

3D MOL for HMDB0036787 (alpha,gamma-Onoceradienedione)

3D SDF for HMDB0036787 (alpha,gamma-Onoceradienedione)

3D-SDF for HMDB0036787 (alpha,gamma-Onoceradienedione)

PDB for HMDB0036787 (alpha,gamma-Onoceradienedione)

3D PDB for HMDB0036787 (alpha,gamma-Onoceradienedione)

SMILES for HMDB0036787 (alpha,gamma-Onoceradienedione)

INCHI for HMDB0036787 (alpha,gamma-Onoceradienedione)

Structure for HMDB0036787 (alpha,gamma-Onoceradienedione)

3D Structure for HMDB0036787 (alpha,gamma-Onoceradienedione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra