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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:45:20 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041110

Secondary Accession Numbers

HMDB41110

Metabolite Identification

Common Name

Eucalyptone

Description

Eucalyptone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Eucalyptone.

Structure

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


  Mrv0541 05061312232D          

 35 37  0  0  0  0            999 V2000
    7.4080    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869    0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681    1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768    4.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    4.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543    0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    4.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    2.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788    1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    4.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956    3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    3.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906    5.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    3.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665   -0.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    5.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493    3.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    3.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
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 21 19  1  0  0  0  0
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 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 25 21  2  0  0  0  0
 26 17  2  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
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 28  6  1  0  0  0  0
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 28 23  1  0  0  0  0
 29 12  2  0  0  0  0
 30 13  2  0  0  0  0
 31 15  2  0  0  0  0
 32 20  2  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
M  END

HMDB0041110
     RDKit          3D
Eucalyptone
 73 75  0  0  0  0  0  0  0  0999 V2000
    7.3660    0.2107   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -1.0905   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955   -2.0150   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6913    1.0118   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1078    2.6562   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312232D          

 35 37  0  0  0  0            999 V2000
    7.4080    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869    0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681    1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768    4.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    4.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2187    3.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 24  1  0  0  0  0
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 35 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041110

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC(=O)C1C1C(CCC(C)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3

> <INCHI_KEY>
KGPNGYABEKLGJP-UHFFFAOYSA-N

> <FORMULA>
C28H38O7

> <MOLECULAR_WEIGHT>
486.5971

> <EXACT_MASS>
486.26175357

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.647128719084904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(1-{2-[2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl}-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
7.3700032380000025

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.237836915570034

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.045786454796824

> <JCHEM_PKA_STRONGEST_BASIC>
-5.426402244930071

> <JCHEM_POLAR_SURFACE_AREA>
128.97

> <JCHEM_REFRACTIVITY>
134.68869999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1-{2-[2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl}-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041110
     RDKit          3D
Eucalyptone
 73 75  0  0  0  0  0  0  0  0999 V2000
    7.3660    0.2107   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -1.0905   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955   -2.0150   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -1.3204    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -0.5070   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -0.8164    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.0311    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -0.9350    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -1.8970   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -3.0482   -0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -1.0961   -2.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -0.2216   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -0.1335   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    1.3390   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -0.2826   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -1.3296   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -2.6480    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -3.5268   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -3.5348   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    1.0118   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    1.5683   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    1.0030   -2.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    2.6562   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306    3.3407   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091    2.9312   -3.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498    3.2019    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    4.2935    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    2.6477    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    3.2430    2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492    4.2096    2.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    1.5655    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.0100    2.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.1946    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -0.3175    2.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    1.5515    1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    0.7477   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    0.8694    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    0.0901   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -2.3790    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225   -1.0619    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    0.5896   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -0.7848   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.8883    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    0.6182   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -1.4243    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -1.8075   -3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -0.5323   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -0.6737   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    0.7713   -2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    1.7852   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    1.9873   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.3554    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -0.5375    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -0.9521   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.5335   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871   -2.5530    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -3.4695   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202   -3.1029    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -4.5621    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -3.2732   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -4.6403   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -3.4465    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    1.1812   -3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    4.1924   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    4.7799   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    2.8743    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    1.3916    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -1.3772    2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -0.2313    2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.2180    3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    2.1020    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    2.1519    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407    1.2983    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  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
 17 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 23 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 28 31  2  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 33 35  1  0
 33  6  1  0
 13  8  1  0
 31 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 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
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 22 63  1  0
 24 64  1  0
 27 65  1  0
 29 66  1  0
 32 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  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      13.828   1.201   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.176   0.922   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.007   3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.918   5.547   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.277   5.547   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.838   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.660   3.224   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.994   2.454   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.868   0.602   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.638   1.936   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.260   3.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.023   8.859   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.718   8.301   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.421   1.827   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.326   2.454   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.778   7.953   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.125   7.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.327   3.224   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.854   3.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.362   0.922   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.693   5.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.867   3.224   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.201   2.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.371   8.580   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.938   6.422   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.286   6.143   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.097   4.557   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.608   3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.862  10.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.472   7.396   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.326   0.914   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.217  -0.108   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.210  10.111   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.345   5.795   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.875   6.393   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   15                                                       
CONECT    8    7   18                                                       
CONECT    9   10   20                                                       
CONECT   10    9   28                                                       
CONECT   11   14   19                                                       
CONECT   12   16   29                                                       
CONECT   13   17   30                                                       
CONECT   14    1    2   11                                                  
CONECT   15    3    7   31                                                  
CONECT   16   12   24   25                                                  
CONECT   17   13   24   26                                                  
CONECT   18    8   22   27                                                  
CONECT   19   11   21   28                                                  
CONECT   20    9   23   32                                                  
CONECT   21   19   25   26                                                  
CONECT   22   18   23   27                                                  
CONECT   23   20   22   28                                                  
CONECT   24   16   17   33                                                  
CONECT   25   16   21   34                                                  
CONECT   26   17   21   35                                                  
CONECT   27    4    5   18   22                                             
CONECT   28    6   10   19   23                                             
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   15                                                            
CONECT   32   20                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0041110
HETATM    1  C1  UNL     1       7.366   0.211  -0.625  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.676  -1.091  -0.612  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.095  -2.015  -1.314  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.465  -1.320   0.241  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.307  -0.507  -0.223  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.076  -0.816   0.638  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.826  -0.031   0.266  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.569  -0.935   0.104  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.121  -1.897  -0.940  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.492  -3.048  -0.766  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.095  -1.096  -2.181  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.104  -0.222  -2.024  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.487  -0.134  -0.547  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.134   1.339  -0.178  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.905  -0.283  -0.354  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.868  -1.330  -0.600  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.783  -2.648   0.123  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.012  -3.527  -0.298  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.627  -3.535  -0.290  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.691   1.012  -0.162  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.288   1.568  -1.295  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.030   1.003  -2.527  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.108   2.656  -1.149  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.731   3.341  -2.309  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.509   2.931  -3.471  1.00  0.00           O  
HETATM   26  C22 UNL     1      -4.350   3.202   0.116  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.165   4.294   0.312  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.758   2.648   1.256  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.069   3.243   2.584  1.00  0.00           C  
HETATM   30  O6  UNL     1      -4.849   4.210   2.621  1.00  0.00           O  
HETATM   31  C25 UNL     1      -2.945   1.565   1.055  1.00  0.00           C  
HETATM   32  O7  UNL     1      -2.343   1.010   2.212  1.00  0.00           O  
HETATM   33  C26 UNL     1       2.481   0.195   1.534  1.00  0.00           C  
HETATM   34  C27 UNL     1       1.906  -0.317   2.818  1.00  0.00           C  
HETATM   35  C28 UNL     1       3.185   1.552   1.674  1.00  0.00           C  
HETATM   36  H1  UNL     1       7.008   0.748  -1.556  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.128   0.869   0.216  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.477   0.090  -0.690  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.190  -2.379   0.218  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.722  -1.062   1.289  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.502   0.590  -0.188  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.064  -0.785  -1.261  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.010  -1.888   0.882  1.00  0.00           H  
HETATM   44  H9  UNL     1       1.998   0.618  -0.614  1.00  0.00           H  
HETATM   45  H10 UNL     1       0.301  -1.424   1.032  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.986  -1.808  -3.055  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.044  -0.532  -2.369  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.891  -0.674  -2.655  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.126   0.771  -2.448  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.509   1.785  -0.987  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.978   1.987  -0.098  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.437   1.355   0.780  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.807  -0.537   0.891  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.908  -0.952  -0.309  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.075  -1.533  -1.706  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.887  -2.553   1.230  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.010  -3.470  -1.399  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.920  -3.103   0.123  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.781  -4.562   0.009  1.00  0.00           H  
HETATM   60  H25 UNL     1      -1.268  -3.273  -1.291  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.920  -4.640  -0.256  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.872  -3.447   0.518  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.291   1.181  -3.433  1.00  0.00           H  
HETATM   64  H29 UNL     1      -5.377   4.192  -2.170  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.655   4.780  -0.386  1.00  0.00           H  
HETATM   66  H31 UNL     1      -3.655   2.874   3.502  1.00  0.00           H  
HETATM   67  H32 UNL     1      -2.520   1.392   3.094  1.00  0.00           H  
HETATM   68  H33 UNL     1       2.153  -1.377   2.991  1.00  0.00           H  
HETATM   69  H34 UNL     1       0.799  -0.231   2.899  1.00  0.00           H  
HETATM   70  H35 UNL     1       2.329   0.218   3.712  1.00  0.00           H  
HETATM   71  H36 UNL     1       3.146   2.102   0.726  1.00  0.00           H  
HETATM   72  H37 UNL     1       2.741   2.152   2.478  1.00  0.00           H  
HETATM   73  H38 UNL     1       4.241   1.298   1.968  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   33   43
CONECT    7    8   33   44
CONECT    8    9   13   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   20   53
CONECT   16   17   54   55
CONECT   17   18   19   56
CONECT   18   57   58   59
CONECT   19   60   61   62
CONECT   20   21   21   31
CONECT   21   22   23
CONECT   22   63
CONECT   23   24   26   26
CONECT   24   25   25   64
CONECT   26   27   28
CONECT   27   65
CONECT   28   29   31   31
CONECT   29   30   30   66
CONECT   31   32
CONECT   32   67
CONECT   33   34   35
CONECT   34   68   69   70
CONECT   35   71   72   73
END

HMDB0041110
     RDKit          3D
Eucalyptone
 73 75  0  0  0  0  0  0  0  0999 V2000
    7.3660    0.2107   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -1.0905   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955   -2.0150   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -1.3204    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -0.5070   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -0.8164    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.0311    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -0.9350    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -1.8970   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -3.0482   -0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -1.0961   -2.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -0.2216   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -0.1335   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    1.3390   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -0.2826   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -1.3296   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -2.6480    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -3.5268   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -3.5348   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    1.0118   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    1.5683   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    1.0030   -2.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    2.6562   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306    3.3407   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091    2.9312   -3.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498    3.2019    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    4.2935    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    2.6477    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    3.2430    2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492    4.2096    2.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    1.5655    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.0100    2.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.1946    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -0.3175    2.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    1.5515    1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    0.7477   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    0.8694    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    0.0901   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -2.3790    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225   -1.0619    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    0.5896   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -0.7848   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.8883    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    0.6182   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -1.4243    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -1.8075   -3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -0.5323   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -0.6737   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    0.7713   -2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    1.7852   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    1.9873   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.3554    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -0.5375    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -0.9521   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.5335   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871   -2.5530    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -3.4695   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202   -3.1029    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -4.5621    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -3.2732   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -4.6403   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -3.4465    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    1.1812   -3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    4.1924   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    4.7799   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    2.8743    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    1.3916    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -1.3772    2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -0.2313    2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.2180    3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    2.1020    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    2.1519    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407    1.2983    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  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
 17 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 23 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 28 31  2  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 33 35  1  0
 33  6  1  0
 13  8  1  0
 31 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 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
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 22 63  1  0
 24 64  1  0
 27 65  1  0
 29 66  1  0
 32 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Macrocarpal am1	HMDB
Eucalyptone	MeSH

Chemical Formula

C₂₈H₃₈O₇

Average Molecular Weight

486.5971

Monoisotopic Molecular Weight

486.26175357

IUPAC Name

5-(1-{2-[2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl}-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

Traditional Name

5-(1-{2-[2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl}-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

CAS Registry Number

172617-99-1

SMILES

CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC(=O)C1C1C(CCC(C)=O)C1(C)C

InChI Identifier

InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3

InChI Key

KGPNGYABEKLGJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Acylphloroglucinol derivative
Benzenetriol
Phloroglucinol derivative
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
Aryl-aldehyde
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Cyclic ketone
Ketone
Polyol
Carbonyl group
Aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041110)

Source

Endogenous

Endogenous (HMDB: HMDB0041110)

Animal

Animal (HMDB: HMDB0041110)

Exogenous

Food

Food (HMDB: HMDB0041110)

Exogenous (HMDB: HMDB0041110)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041110)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041110)

Lipid metabolism pathway (HMDB: HMDB0041110)

Cellular process

Cell signaling (HMDB: HMDB0041110)

Biochemical process

Lipid transport (HMDB: HMDB0041110)

Role

Biological role

Energy source (HMDB: HMDB0041110)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041110)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 - 147 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00043 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	0.011 g/L	ALOGPS
logP	4.4	ALOGPS
logP	7.37	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.05	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	134.69 m³·mol⁻¹	ChemAxon
Polarizability	52.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	210.193	31661259
DarkChem	[M-H]-	208.023	31661259
DeepCCS	[M+H]+	219.147	30932474
DeepCCS	[M-H]-	216.751	30932474
DeepCCS	[M-2H]-	249.634	30932474
DeepCCS	[M+Na]+	225.059	30932474
AllCCS	[M+H]+	214.4	32859911
AllCCS	[M+H-H2O]+	212.6	32859911
AllCCS	[M+NH4]+	216.0	32859911
AllCCS	[M+Na]+	216.5	32859911
AllCCS	[M-H]-	219.3	32859911
AllCCS	[M+Na-2H]-	221.3	32859911
AllCCS	[M+HCOO]-	223.6	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. Predicted by Afia on May 17, 2022.	6.49 minutes	32390414
Predicted by Siyang on May 30, 2022	26.1177 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4221.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	706.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	276.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	282.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	484.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1246.4 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	1681.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2074.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	814.8 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	2512.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	708.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	877.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	475.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	419.0 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	13.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eucalyptone	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC(=O)C1C1C(CCC(C)=O)C1(C)C	3914.3	Standard polar	33892256
Eucalyptone	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC(=O)C1C1C(CCC(C)=O)C1(C)C	2899.3	Standard non polar	33892256
Eucalyptone	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC(=O)C1C1C(CCC(C)=O)C1(C)C	3580.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eucalyptone,1TMS,isomer #1	CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3581.0	Semi standard non polar	33892256
Eucalyptone,1TMS,isomer #2	CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C	3592.5	Semi standard non polar	33892256
Eucalyptone,1TMS,isomer #3	CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C	3392.5	Semi standard non polar	33892256
Eucalyptone,1TMS,isomer #4	CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C	3542.4	Semi standard non polar	33892256
Eucalyptone,1TMS,isomer #5	CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C	3638.9	Semi standard non polar	33892256
Eucalyptone,1TMS,isomer #6	C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C	3537.8	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #1	CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3558.2	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #10	C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C	3541.9	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #11	CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C	3464.9	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #12	C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C	3376.4	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #13	CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C	3608.3	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #14	C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C	3508.5	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #2	CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3568.9	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #3	CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3384.5	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #4	CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3603.8	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #5	CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3515.5	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #6	C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3523.3	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #7	CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C	3413.5	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #8	CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C	3615.4	Semi standard non polar	33892256
Eucalyptone,2TMS,isomer #9	CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C	3528.4	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #1	CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3593.9	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #10	CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3429.5	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #11	C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3363.5	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #12	CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3566.0	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #13	C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3474.8	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #14	CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C	3453.2	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #15	C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C	3397.7	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #16	CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C	3583.8	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #17	C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C	3498.0	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #2	CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3389.4	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #3	CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3598.6	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #4	CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3502.5	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #5	C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3519.8	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #6	CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3397.3	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #7	CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3598.9	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #8	CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3503.6	Semi standard non polar	33892256
Eucalyptone,3TMS,isomer #9	C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3525.9	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #1	CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3425.2	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #1	CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3317.5	Standard non polar	33892256
Eucalyptone,4TMS,isomer #10	C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3394.6	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #10	C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3419.1	Standard non polar	33892256
Eucalyptone,4TMS,isomer #11	CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3560.6	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #11	CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3339.3	Standard non polar	33892256
Eucalyptone,4TMS,isomer #12	C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3490.6	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #12	C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3344.5	Standard non polar	33892256
Eucalyptone,4TMS,isomer #2	CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3630.3	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #2	CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3440.6	Standard non polar	33892256
Eucalyptone,4TMS,isomer #3	CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3522.6	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #3	CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C	3255.1	Standard non polar	33892256
Eucalyptone,4TMS,isomer #4	C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3568.9	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #4	C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3434.7	Standard non polar	33892256
Eucalyptone,4TMS,isomer #5	CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3447.5	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #5	CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3428.7	Standard non polar	33892256
Eucalyptone,4TMS,isomer #6	C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3390.0	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #6	C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3412.3	Standard non polar	33892256
Eucalyptone,4TMS,isomer #7	CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3568.0	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #7	CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3330.8	Standard non polar	33892256
Eucalyptone,4TMS,isomer #8	C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3489.6	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #8	C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3334.6	Standard non polar	33892256
Eucalyptone,4TMS,isomer #9	CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3448.1	Semi standard non polar	33892256
Eucalyptone,4TMS,isomer #9	CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3431.3	Standard non polar	33892256
Eucalyptone,5TMS,isomer #1	CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3461.2	Semi standard non polar	33892256
Eucalyptone,5TMS,isomer #1	CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3370.6	Standard non polar	33892256
Eucalyptone,5TMS,isomer #2	C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3415.3	Semi standard non polar	33892256
Eucalyptone,5TMS,isomer #2	C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3359.8	Standard non polar	33892256
Eucalyptone,5TMS,isomer #3	CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3559.5	Semi standard non polar	33892256
Eucalyptone,5TMS,isomer #3	CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3299.0	Standard non polar	33892256
Eucalyptone,5TMS,isomer #4	C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3495.3	Semi standard non polar	33892256
Eucalyptone,5TMS,isomer #4	C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C	3298.3	Standard non polar	33892256
Eucalyptone,1TBDMS,isomer #1	CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C	3826.4	Semi standard non polar	33892256
Eucalyptone,1TBDMS,isomer #2	CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C	3837.2	Semi standard non polar	33892256
Eucalyptone,1TBDMS,isomer #3	CC(=O)CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C	3675.1	Semi standard non polar	33892256
Eucalyptone,1TBDMS,isomer #4	CC(=O)CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C	3787.4	Semi standard non polar	33892256
Eucalyptone,1TBDMS,isomer #5	CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C	3893.8	Semi standard non polar	33892256
Eucalyptone,1TBDMS,isomer #6	C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C	3801.4	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #1	CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C	4048.3	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #10	C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C	4078.0	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #11	CC(=CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C	3969.1	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #12	C=C(CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C	3870.8	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #13	CC(=CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C	4075.3	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #14	C=C(CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C	3972.3	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #2	CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C	4072.2	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #3	CC(=O)CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C	3886.6	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #4	CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C	4123.0	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #5	CC(=O)CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C	3996.0	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #6	C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C	4039.4	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #7	CC(=O)CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C	3931.6	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #8	CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C	4147.6	Semi standard non polar	33892256
Eucalyptone,2TBDMS,isomer #9	CC(=O)CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C	4030.1	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #1	CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C	4251.1	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #10	CC(=CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C	4122.6	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #11	C=C(CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C	4026.1	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #12	CC(=CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C	4239.9	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #13	C=C(CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C	4140.0	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #14	CC(=CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C	4183.0	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #15	C=C(CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C	4093.3	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #16	CC(=CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C	4279.0	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #17	C=C(CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C	4184.0	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #2	CC(=O)CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C	4061.5	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #3	CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C	4289.3	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #4	CC(=O)CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C	4149.0	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #5	C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C	4204.6	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #6	CC(=O)CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C	4092.0	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #7	CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C	4311.1	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #8	CC(=O)CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C	4173.8	Semi standard non polar	33892256
Eucalyptone,3TBDMS,isomer #9	C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C	4232.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eucalyptone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8160900000-688cdf908e0dcd304c67	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eucalyptone GC-MS (2 TMS) - 70eV, Positive	splash10-00r6-8205095000-225a5e3fdf945ed64832	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eucalyptone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eucalyptone 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 - Eucalyptone 10V, Positive-QTOF	splash10-014r-0000900000-79195c6937beeefaaeda	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucalyptone 20V, Positive-QTOF	splash10-0pxr-3102900000-3e4a73da1fdf1bae2272	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucalyptone 40V, Positive-QTOF	splash10-0a7i-9520700000-bcc857702ccee5ea51e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucalyptone 10V, Negative-QTOF	splash10-000i-0000900000-77e2bcb76e8cb66cd7e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucalyptone 20V, Negative-QTOF	splash10-0a4r-1201900000-d022640637e3cbd14f4b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucalyptone 40V, Negative-QTOF	splash10-0aor-8814900000-0d8f241a38d1cc5aa1c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucalyptone 10V, Positive-QTOF	splash10-0i01-0952600000-372e4443a061160bd8c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucalyptone 20V, Positive-QTOF	splash10-014r-3419800000-99ef013df0e8ae8d1f64	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucalyptone 40V, Positive-QTOF	splash10-0aou-9501000000-b02859b7d0067b04fa91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucalyptone 10V, Negative-QTOF	splash10-000i-0000900000-a2b6107ffeedc57f541c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucalyptone 20V, Negative-QTOF	splash10-000i-1900800000-88532ca30cd4e0185e32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucalyptone 40V, Negative-QTOF	splash10-000i-8933600000-b59710120e33f1c1c57d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020992

KNApSAcK ID

Not Available

Chemspider ID

35015108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85046471

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1889641

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 Eucalyptone (HMDB0041110)

MOL for HMDB0041110 (Eucalyptone)

3D MOL for HMDB0041110 (Eucalyptone)

3D SDF for HMDB0041110 (Eucalyptone)

3D-SDF for HMDB0041110 (Eucalyptone)

PDB for HMDB0041110 (Eucalyptone)

3D PDB for HMDB0041110 (Eucalyptone)

SMILES for HMDB0041110 (Eucalyptone)

INCHI for HMDB0041110 (Eucalyptone)

Structure for HMDB0041110 (Eucalyptone)

3D Structure for HMDB0041110 (Eucalyptone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra