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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:04:38 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036012

Secondary Accession Numbers

HMDB36012

Metabolite Identification

Common Name

5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone

Description

5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone.

Structure

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


  Mrv0541 02241211122D          

 29 29  0  0  0  0            999 V2000
   -0.3554    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0036012
     RDKit          3D
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-p...
 73 73  0  0  0  0  0  0  0  0999 V2000
   -4.7514   -1.6833    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -2.3645    2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -3.0332    4.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -2.3889    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -1.7228    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -0.6801    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    0.1344   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    0.7608   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    1.1910    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    2.3126   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    3.3201   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    4.5938   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    5.6108    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    4.9833   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.5950    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.3272   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.3299    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.6792    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -0.8362    2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -1.6762    3.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -0.1365    2.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -1.0863   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -2.0675   -1.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -0.7519   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -0.3589   -2.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    0.6286   -3.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -1.2109   -3.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -2.6205   -3.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115   -0.6346   -5.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228   -1.8015    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -0.6137    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -2.1438    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -3.4100    4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051   -2.3019    4.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -3.8941    3.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -2.8825    2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -1.2130    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -2.5425    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.0299    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -1.2306    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    0.0810   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.8435    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    1.7045   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    1.6635    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    1.8715   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    2.8770   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    3.0973   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    6.4627   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    5.1124    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    6.0331    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    4.3547    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    6.0596   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    4.8706   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    1.4084    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.0527    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    0.2316   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -1.8919    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -2.0665   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.0540    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -1.7645    4.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -1.2401    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -2.6657    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247    0.3866    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    0.5539    3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748   -0.9260    3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -1.7601   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -1.2658   -4.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -2.8957   -4.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -2.6839   -3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -3.3963   -3.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    0.4749   -5.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.9644   -5.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.0428   -6.1542 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 24  7  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
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 21 65  1  0
 24 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END


  Mrv0541 02241211122D          

 29 29  0  0  0  0            999 V2000
   -0.3554    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036012

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)C1C(=O)C(CC=C(C)C)CC(CC=C(C)C)C1(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-18(2)11-10-16-27(9)23(15-13-20(5)6)17-22(14-12-19(3)4)26(29)24(27)25(28)21(7)8/h11-13,21-24H,10,14-17H2,1-9H3

> <INCHI_KEY>
AXAAMKAGJNUYDB-UHFFFAOYSA-N

> <FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.6371

> <EXACT_MASS>
400.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.26190248160182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-4,6-bis(3-methylbut-2-en-1-yl)-3-(4-methylpent-3-en-1-yl)-2-(2-methylpropanoyl)cyclohexan-1-one

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
8.303097876

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.747739459628493

> <JCHEM_PKA_STRONGEST_BASIC>
-7.326665462192693

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
127.6442

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-4,6-bis(3-methylbut-2-en-1-yl)-3-(4-methylpent-3-en-1-yl)-2-(2-methylpropanoyl)cyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036012
     RDKit          3D
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-p...
 73 73  0  0  0  0  0  0  0  0999 V2000
   -4.7514   -1.6833    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -2.3645    2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -3.0332    4.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -2.3889    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -1.7228    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -0.6801    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    0.1344   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    0.7608   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    1.1910    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    2.3126   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    3.3201   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    4.5938   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    5.6108    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    4.9833   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.5950    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.3272   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.3299    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.6792    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -0.8362    2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -1.6762    3.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -0.1365    2.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -1.0863   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -2.0675   -1.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -0.7519   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -0.3589   -2.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    0.6286   -3.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -1.2109   -3.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -2.6205   -3.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115   -0.6346   -5.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228   -1.8015    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -0.6137    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -2.1438    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -3.4100    4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051   -2.3019    4.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -3.8941    3.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -2.8825    2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -1.2130    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -2.5425    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.0299    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -1.2306    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    0.0810   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.8435    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    1.7045   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    1.6635    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    1.8715   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    2.8770   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    3.0973   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    6.4627   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    5.1124    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    6.0331    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    4.3547    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    6.0596   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    4.8706   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    1.4084    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.0527    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    0.2316   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -1.8919    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -2.0665   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.0540    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -1.7645    4.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -1.2401    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -2.6657    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247    0.3866    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    0.5539    3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748   -0.9260    3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -1.7601   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -1.2658   -4.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -2.8957   -4.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -2.6839   -3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -3.3963   -3.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    0.4749   -5.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.9644   -5.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.0428   -6.1542 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 24  7  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.663   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.663   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.668   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.998   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.998   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.668   3.077   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.333   3.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.002   3.077   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.668   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.333   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.668   4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.998   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.333   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.668   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.002   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.668   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.668  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.663  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.663  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.998  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.668  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.998  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.333   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.333  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.668  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.002  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.333  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2    6   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    7                                                  
CONECT    6    1    5   12                                                  
CONECT    7    5    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    6                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    4                                                            
CONECT   24    4   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0036012
HETATM    1  C1  UNL     1      -4.751  -1.683   2.032  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.601  -2.364   2.669  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.721  -3.033   4.006  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.441  -2.389   2.052  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.297  -1.723   0.704  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.253  -0.680   0.865  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.975   0.134  -0.416  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.285   0.761  -0.778  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.010   1.191   0.037  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.214   2.313  -0.950  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.190   3.320  -0.443  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.839   4.594  -0.211  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.783   5.611   0.291  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.569   4.983  -0.475  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.315   0.595   0.476  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.941  -0.327  -0.515  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.858  -1.330   0.156  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.963  -0.679   0.891  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.153  -0.836   2.205  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.272  -1.676   3.041  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.298  -0.137   2.865  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.968  -1.086  -1.324  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.387  -2.067  -1.912  1.00  0.00           O  
HETATM   24  C23 UNL     1      -0.477  -0.752  -1.479  1.00  0.00           C  
HETATM   25  C24 UNL     1      -0.788  -0.359  -2.877  1.00  0.00           C  
HETATM   26  O2  UNL     1      -1.423   0.629  -3.166  1.00  0.00           O  
HETATM   27  C25 UNL     1      -0.304  -1.211  -3.992  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.894  -2.621  -3.871  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.811  -0.635  -5.295  1.00  0.00           C  
HETATM   30  H1  UNL     1      -5.623  -1.801   2.715  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.524  -0.614   1.883  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.938  -2.144   1.044  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.730  -3.410   4.329  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.105  -2.302   4.746  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.399  -3.894   3.888  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.598  -2.882   2.509  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.246  -1.213   0.427  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.091  -2.542   0.017  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.520  -0.030   1.709  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.283  -1.231   1.050  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.896   0.081  -1.451  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.923   0.844   0.136  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.241   1.704  -1.333  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.448   1.663   0.926  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.624   1.871  -1.902  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.700   2.877  -1.173  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.228   3.097  -0.245  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.927   6.463  -0.395  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.775   5.112   0.462  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.494   6.033   1.273  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.283   4.355   0.096  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.705   6.060  -0.260  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.786   4.871  -1.565  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.019   1.408   0.694  1.00  0.00           H  
HETATM   55  H26 UNL     1       1.208   0.053   1.444  1.00  0.00           H  
HETATM   56  H27 UNL     1       2.588   0.232  -1.247  1.00  0.00           H  
HETATM   57  H28 UNL     1       2.240  -1.892   0.891  1.00  0.00           H  
HETATM   58  H29 UNL     1       3.224  -2.066  -0.591  1.00  0.00           H  
HETATM   59  H30 UNL     1       4.646  -0.054   0.356  1.00  0.00           H  
HETATM   60  H31 UNL     1       3.709  -1.765   4.049  1.00  0.00           H  
HETATM   61  H32 UNL     1       2.246  -1.240   3.174  1.00  0.00           H  
HETATM   62  H33 UNL     1       3.103  -2.666   2.565  1.00  0.00           H  
HETATM   63  H34 UNL     1       5.925   0.387   2.109  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.884   0.554   3.628  1.00  0.00           H  
HETATM   65  H36 UNL     1       5.875  -0.926   3.402  1.00  0.00           H  
HETATM   66  H37 UNL     1      -0.986  -1.760  -1.371  1.00  0.00           H  
HETATM   67  H38 UNL     1       0.810  -1.266  -4.017  1.00  0.00           H  
HETATM   68  H39 UNL     1      -1.466  -2.896  -4.801  1.00  0.00           H  
HETATM   69  H40 UNL     1      -1.643  -2.684  -3.058  1.00  0.00           H  
HETATM   70  H41 UNL     1      -0.098  -3.396  -3.793  1.00  0.00           H  
HETATM   71  H42 UNL     1      -0.820   0.475  -5.287  1.00  0.00           H  
HETATM   72  H43 UNL     1      -1.859  -0.964  -5.467  1.00  0.00           H  
HETATM   73  H44 UNL     1      -0.210  -1.043  -6.154  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    9   24
CONECT    8   41   42   43
CONECT    9   10   15   44
CONECT   10   11   45   46
CONECT   11   12   12   47
CONECT   12   13   14
CONECT   13   48   49   50
CONECT   14   51   52   53
CONECT   15   16   54   55
CONECT   16   17   22   56
CONECT   17   18   57   58
CONECT   18   19   19   59
CONECT   19   20   21
CONECT   20   60   61   62
CONECT   21   63   64   65
CONECT   22   23   23   24
CONECT   24   25   66
CONECT   25   26   26   27
CONECT   27   28   29   67
CONECT   28   68   69   70
CONECT   29   71   72   73
END

HMDB0036012
     RDKit          3D
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-p...
 73 73  0  0  0  0  0  0  0  0999 V2000
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   -3.6012   -2.3645    2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -3.0332    4.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -2.3889    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -1.7228    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -0.6801    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    0.1344   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    0.7608   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    1.1910    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    2.3126   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    3.3201   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    4.5938   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    5.6108    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    4.9833   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.5950    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.3272   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.3299    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.6792    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -0.8362    2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -1.6762    3.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -0.1365    2.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -1.0863   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -2.0675   -1.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -0.7519   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4226    0.6286   -3.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9227    0.8435    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    1.7045   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    1.6635    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    1.8715   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    2.8770   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    3.0973   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    6.4627   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    5.1124    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    6.0331    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    4.3547    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    6.0596   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    4.8706   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    1.4084    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.0527    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    0.2316   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -1.8919    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -2.0665   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.0540    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -1.7645    4.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -1.2401    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -2.6657    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247    0.3866    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    0.5539    3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748   -0.9260    3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -1.7601   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -1.2658   -4.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -2.8957   -4.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -2.6839   -3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -3.3963   -3.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    0.4749   -5.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.9644   -5.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.0428   -6.1542 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
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  5  6  1  0
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  9 15  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₂

Average Molecular Weight

400.6371

Monoisotopic Molecular Weight

400.334130652

IUPAC Name

3-methyl-4,6-bis(3-methylbut-2-en-1-yl)-3-(4-methylpent-3-en-1-yl)-2-(2-methylpropanoyl)cyclohexan-1-one

Traditional Name

3-methyl-4,6-bis(3-methylbut-2-en-1-yl)-3-(4-methylpent-3-en-1-yl)-2-(2-methylpropanoyl)cyclohexan-1-one

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C1C(=O)C(CC=C(C)C)CC(CC=C(C)C)C1(C)CCC=C(C)C

InChI Identifier

InChI=1S/C27H44O2/c1-18(2)11-10-16-27(9)23(15-13-20(5)6)17-22(14-12-19(3)4)26(29)24(27)25(28)21(7)8/h11-13,21-24H,10,14-17H2,1-9H3

InChI Key

AXAAMKAGJNUYDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
1,3-diketone
1,3-dicarbonyl compound
Cyclic ketone
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036012)

Source

Endogenous

Endogenous (HMDB: HMDB0036012)

Plant

Plant (HMDB: HMDB0036012)

Animal

Animal (HMDB: HMDB0036012)

Exogenous

Food

Food (HMDB: HMDB0036012)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0036012)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036012)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036012)

Lipid metabolism pathway (HMDB: HMDB0036012)

Cellular process

Cell signaling (HMDB: HMDB0036012)

Biochemical process

Lipid transport (HMDB: HMDB0036012)

Role

Biological role

Energy source (HMDB: HMDB0036012)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036012)

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	0.0015 g/L	ALOGPS
logP	6.84	ALOGPS
logP	8.3	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	10.75	ChemAxon
pKa (Strongest Basic)	-7.3	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	9	ChemAxon
Refractivity	127.64 m³·mol⁻¹	ChemAxon
Polarizability	50.26 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	208.796	30932474
DeepCCS	[M-H]-	206.385	30932474
DeepCCS	[M-2H]-	240.766	30932474
DeepCCS	[M+Na]+	215.957	30932474
AllCCS	[M+H]+	203.6	32859911
AllCCS	[M+H-H2O]+	201.4	32859911
AllCCS	[M+NH4]+	205.6	32859911
AllCCS	[M+Na]+	206.2	32859911
AllCCS	[M-H]-	214.3	32859911
AllCCS	[M+Na-2H]-	215.8	32859911
AllCCS	[M+HCOO]-	217.6	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.	9.27 minutes	32390414
Predicted by Siyang on May 30, 2022	24.5583 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4096.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	711.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	304.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	289.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	964.1 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	1017.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1942.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	857.3 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	1620.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	624.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	572.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	186.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	536.4 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
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone	CC(C)C(=O)C1C(=O)C(CC=C(C)C)CC(CC=C(C)C)C1(C)CCC=C(C)C	2760.5	Standard polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone	CC(C)C(=O)C1C(=O)C(CC=C(C)C)CC(CC=C(C)C)C1(C)CCC=C(C)C	2759.1	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone	CC(C)C(=O)C1C(=O)C(CC=C(C)C)CC(CC=C(C)C)C1(C)CCC=C(C)C	2508.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #1	CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C)C(C)C)C(=O)C(CC=C(C)C)CC1CC=C(C)C	2740.9	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #1	CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C)C(C)C)C(=O)C(CC=C(C)C)CC1CC=C(C)C	2677.3	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #2	CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)C(=O)C1C(O[Si](C)(C)C)=C(C)C	2769.1	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #2	CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)C(=O)C1C(O[Si](C)(C)C)=C(C)C	2741.4	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #3	CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C)C1C(=O)C(C)C	2703.3	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #3	CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C)C1C(=O)C(C)C	2601.9	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #4	CC(C)=CCCC1(C)C(C(=O)C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)CC1CC=C(C)C	2707.2	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TMS,isomer #4	CC(C)=CCCC1(C)C(C(=O)C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)CC1CC=C(C)C	2646.1	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #1	CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C)C(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)CC1CC=C(C)C	2732.9	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #1	CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C)C(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)CC1CC=C(C)C	2744.4	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #2	CC(C)=CCCC1(C)C(C(O[Si](C)(C)C)=C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)CC1CC=C(C)C	2807.6	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #2	CC(C)=CCCC1(C)C(C(O[Si](C)(C)C)=C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)CC1CC=C(C)C	2774.4	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #3	CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)=C(C)C	2812.1	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TMS,isomer #3	CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)=C(C)C	2736.0	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #1	CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C(=O)C(CC=C(C)C)CC1CC=C(C)C	2985.4	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #1	CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C(=O)C(CC=C(C)C)CC1CC=C(C)C	2898.1	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #2	CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)C(=O)C1C(O[Si](C)(C)C(C)(C)C)=C(C)C	3013.6	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #2	CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)C(=O)C1C(O[Si](C)(C)C(C)(C)C)=C(C)C	2973.8	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #3	CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C(C)C	2944.0	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #3	CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C(C)C	2783.5	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #4	CC(C)=CCCC1(C)C(C(=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)CC1CC=C(C)C	2951.3	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,1TBDMS,isomer #4	CC(C)=CCCC1(C)C(C(=O)C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)CC1CC=C(C)C	2869.3	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #1	CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)CC1CC=C(C)C	3196.2	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #1	CC(C)=CCCC1(C)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)CC1CC=C(C)C	3097.3	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #2	CC(C)=CCCC1(C)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)CC1CC=C(C)C	3253.9	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #2	CC(C)=CCCC1(C)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)CC1CC=C(C)C	3147.4	Standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #3	CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)=C(C)C	3275.7	Semi standard non polar	33892256
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone,2TBDMS,isomer #3	CC(C)=CCCC1(C)C(CC=C(C)C)CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)=C(C)C	3063.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-4109000000-1d55bcd0f7c1bea4a6af	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 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 - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 10V, Positive-QTOF	splash10-0zmi-2009400000-bf1e8e43709c03964166	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 20V, Positive-QTOF	splash10-00di-8009000000-2b78cb9273799d56d23f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 40V, Positive-QTOF	splash10-00di-9012000000-aac68635402f79c68528	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 10V, Negative-QTOF	splash10-0002-0009000000-6ef24ee4feceeebffcf1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 20V, Negative-QTOF	splash10-0002-1009000000-b6f8f2a625d683c08e24	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 40V, Negative-QTOF	splash10-08fu-2139000000-c41051d76968db2d706e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 10V, Negative-QTOF	splash10-0002-0009000000-dc23ba87137530d83f68	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 20V, Negative-QTOF	splash10-0002-0009000000-fe022f1640f73e0451df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 40V, Negative-QTOF	splash10-08mi-0094000000-364271e80bcbe989ff8c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 10V, Positive-QTOF	splash10-0f6t-0069400000-d6d75422b3e84ce15d35	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 20V, Positive-QTOF	splash10-0lyk-1095000000-051e6dae7b867e75a743	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 40V, Positive-QTOF	splash10-0006-9061000000-05baa11a0403ac6052d5	2021-09-24	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

FDB014828

KNApSAcK ID

Not Available

Chemspider ID

35014065

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73808498

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 5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone (HMDB0036012)

MOL for HMDB0036012 (5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

3D MOL for HMDB0036012 (5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

3D SDF for HMDB0036012 (5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

3D-SDF for HMDB0036012 (5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

PDB for HMDB0036012 (5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

3D PDB for HMDB0036012 (5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

SMILES for HMDB0036012 (5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

INCHI for HMDB0036012 (5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

Structure for HMDB0036012 (5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

3D Structure for HMDB0036012 (5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra