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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:17 UTC

Update Date

2022-03-07 02:52:34 UTC

HMDB ID

HMDB0030507

Secondary Accession Numbers

HMDB30507

Metabolite Identification

Common Name

Cycloeucalenone

Description

Cycloeucalenone belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Cycloeucalenone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061305162D          

 31 35  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 20  8  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 22  5  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 27  6  1  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28  7  1  0  0  0  0
 28 14  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
 29 24  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  2  0  0  0  0
M  END

HMDB0030507
     RDKit          3D
Cycloeucalenone
 79 83  0  0  0  0  0  0  0  0999 V2000
    5.1775   -0.3204    1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    0.1727    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.8268   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    0.7767   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.5902   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -1.2446   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -0.7948   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.3888    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    0.3991    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.6285   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    2.0564   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    0.6628   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    1.6382    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    1.1374    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    0.5574    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305    0.3400    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980    1.6417    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8133   -0.7398    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8111   -0.5157   -0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1755   -2.1034    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -1.9265    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -0.7286   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -0.8529   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -0.6598   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -1.8176   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.5968   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -0.3676   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.2218   -2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    0.0498    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    1.4698    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788   -0.6304    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -0.7950    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -0.2766    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.9373   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.5176   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    1.2478    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    1.5462   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -1.2317    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -1.5338   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8739   -0.6501   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -1.9467    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -1.2736    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    0.1280    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.3665    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.0249    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    2.7947    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    2.3012    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.2527   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    1.1404   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    1.9141    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    2.6181    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    2.0059    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    0.3989    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    1.2588   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    0.0699    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2045    2.4916    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978    1.8133   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6975    1.6450    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180   -2.6031    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -2.6932   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -2.8282    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -1.8063    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.0260   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357   -1.8004   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -2.7497   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -2.0571    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -2.4884   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -1.5472   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.5650   -3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    0.9545   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.6880   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860   -0.5127   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236    2.0563    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    1.9102   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372    1.5578    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8504   -0.6771    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300   -0.0079    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535   -1.6804    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 27  7  1  0
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  1 32  1  0
  1 33  1  0
  3 34  1  0
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  4 36  1  0
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 25 66  1  0
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 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END


  Mrv0541 05061305162D          

 31 35  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19  1  1  0  0  0  0
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 20  8  1  0  0  0  0
 20 19  1  0  0  0  0
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 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 27  6  1  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28  7  1  0  0  0  0
 28 14  1  0  0  0  0
 28 26  1  0  0  0  0
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 29 18  1  0  0  0  0
 29 24  1  0  0  0  0
 30 17  1  0  0  0  0
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 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030507

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3

> <INCHI_KEY>
NFRXSIOHGADFRG-UHFFFAOYSA-N

> <FORMULA>
C30H48O

> <MOLECULAR_WEIGHT>
424.7015

> <EXACT_MASS>
424.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.53275566620948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
7.9001285496666664

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.411882588284435

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
130.18599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030507
     RDKit          3D
Cycloeucalenone
 79 83  0  0  0  0  0  0  0  0999 V2000
    5.1775   -0.3204    1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    0.1727    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.8268   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    0.7767   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.5902   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -1.2446   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -0.7948   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.3888    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    0.3991    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.6285   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    2.0564   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    0.6628   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    1.6382    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    1.1374    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    0.5574    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305    0.3400    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980    1.6417    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8133   -0.7398    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8111   -0.5157   -0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1755   -2.1034    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -1.9265    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -0.7286   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -0.8529   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -0.6598   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -1.8176   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.5968   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -0.3676   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.2218   -2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    0.0498    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    1.4698    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788   -0.6304    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -0.7950    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -0.2766    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.9373   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.5176   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    1.2478    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    1.5462   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -1.2317    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -1.5338   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -2.1929   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -0.6501   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -1.9467    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -1.2736    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    0.1280    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.3665    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.0249    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    2.7947    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    2.3012    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.2527   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    1.1404   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    1.9141    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    2.6181    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    2.0059    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    0.3989    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    1.2588   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    0.0699    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2045    2.4916    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978    1.8133   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6975    1.6450    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180   -2.6031    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -2.6932   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -2.8282    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -1.8063    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.0260   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357   -1.8004   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -2.7497   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -2.0571    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -2.4884   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -1.5472   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.5650   -3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    0.9545   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.6880   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860   -0.5127   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236    2.0563    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    1.9102   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372    1.5578    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8504   -0.6771    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300   -0.0079    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535   -1.6804    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 27  7  1  0
 27 10  1  0
 24 12  1  0
 22 15  1  0
 24 22  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  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      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.125   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.046   0.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   11   24                                                       
CONECT   11   10   26                                                       
CONECT   12   14   23                                                       
CONECT   13   15   25                                                       
CONECT   14   12   28                                                       
CONECT   15   13   29                                                       
CONECT   16   17   27                                                       
CONECT   17   16   30                                                       
CONECT   18   29   30                                                       
CONECT   19    1    2   20                                                  
CONECT   20    3    8   19                                                  
CONECT   21    4    9   23                                                  
CONECT   22    5   24   25                                                  
CONECT   23   12   21   27                                                  
CONECT   24   10   22   29                                                  
CONECT   25   13   22   31                                                  
CONECT   26   11   28   30                                                  
CONECT   27    6   16   23   28                                             
CONECT   28    7   14   26   27                                             
CONECT   29   15   18   24   30                                             
CONECT   30   17   18   26   29                                             
CONECT   31   25                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0030507
HETATM    1  C1  UNL     1       5.178  -0.320   1.829  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.555   0.173   0.690  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.796   0.827  -0.363  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.296   0.777  -0.279  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.716  -0.590  -0.389  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.098  -1.245  -1.730  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.290  -0.795  -0.065  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.032  -0.389   1.364  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.225   0.399   1.371  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.558   0.628  -0.050  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.102   2.056  -0.379  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.054   0.663  -0.312  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.635   1.638   0.689  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.841   1.137   1.414  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.779   0.557   0.377  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.130   0.340   1.010  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.898   1.642   0.910  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.813  -0.740   0.244  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.811  -0.516  -0.393  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.176  -2.103   0.326  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.705  -1.927   0.618  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.139  -0.729  -0.075  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.753  -0.853  -1.477  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.712  -0.660  -0.322  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.762  -1.818  -0.197  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.701  -1.597  -1.217  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.191  -0.368  -0.907  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.396   0.222  -2.244  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.052   0.050   0.390  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.546   1.470   0.250  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.779  -0.630   1.502  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.865  -0.795   2.536  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.162  -0.277   2.171  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.049   1.937  -0.343  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.162   0.518  -1.374  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.086   1.248   0.733  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.835   1.546  -0.956  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.285  -1.232   0.323  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.179  -1.534  -1.655  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.525  -2.193  -1.773  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.874  -0.650  -2.600  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.213  -1.947   0.002  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.847  -1.274   2.049  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.880   0.128   1.854  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.015   1.366   1.911  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.041  -0.025   1.987  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.832   2.795   0.029  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.854   2.301   0.125  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.004   2.253  -1.440  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.166   1.140  -1.313  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.894   1.914   1.497  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.906   2.618   0.216  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.309   2.006   1.921  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.619   0.399   2.201  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.833   1.259  -0.477  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.021   0.070   2.080  1.00  0.00           H  
HETATM   57  H26 UNL     1      -6.204   2.492   1.117  1.00  0.00           H  
HETATM   58  H27 UNL     1      -7.298   1.813  -0.104  1.00  0.00           H  
HETATM   59  H28 UNL     1      -7.697   1.645   1.683  1.00  0.00           H  
HETATM   60  H29 UNL     1      -6.618  -2.603   1.229  1.00  0.00           H  
HETATM   61  H30 UNL     1      -6.379  -2.693  -0.569  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.182  -2.828   0.250  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.523  -1.806   1.712  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.924   0.026  -2.129  1.00  0.00           H  
HETATM   65  H34 UNL     1      -3.736  -1.800  -2.015  1.00  0.00           H  
HETATM   66  H35 UNL     1      -2.304  -2.750  -0.544  1.00  0.00           H  
HETATM   67  H36 UNL     1      -1.424  -2.057   0.806  1.00  0.00           H  
HETATM   68  H37 UNL     1      -0.012  -2.488  -1.197  1.00  0.00           H  
HETATM   69  H38 UNL     1      -1.171  -1.547  -2.195  1.00  0.00           H  
HETATM   70  H39 UNL     1       0.530  -0.565  -3.055  1.00  0.00           H  
HETATM   71  H40 UNL     1       1.143   0.955  -2.430  1.00  0.00           H  
HETATM   72  H41 UNL     1      -0.585   0.688  -2.581  1.00  0.00           H  
HETATM   73  H42 UNL     1       7.086  -0.513  -0.566  1.00  0.00           H  
HETATM   74  H43 UNL     1       7.024   2.056   1.056  1.00  0.00           H  
HETATM   75  H44 UNL     1       7.258   1.910  -0.711  1.00  0.00           H  
HETATM   76  H45 UNL     1       8.637   1.558   0.448  1.00  0.00           H  
HETATM   77  H46 UNL     1       8.850  -0.677   1.206  1.00  0.00           H  
HETATM   78  H47 UNL     1       7.730  -0.008   2.402  1.00  0.00           H  
HETATM   79  H48 UNL     1       7.454  -1.680   1.637  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3   29
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    7   38
CONECT    6   39   40   41
CONECT    7    8   27   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   12   27
CONECT   11   47   48   49
CONECT   12   13   24   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   22   55
CONECT   16   17   18   56
CONECT   17   57   58   59
CONECT   18   19   19   20
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   24
CONECT   23   24   64   65
CONECT   24   25
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28
CONECT   28   70   71   72
CONECT   29   30   31   73
CONECT   30   74   75   76
CONECT   31   77   78   79
END

HMDB0030507
     RDKit          3D
Cycloeucalenone
 79 83  0  0  0  0  0  0  0  0999 V2000
    5.1775   -0.3204    1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    0.1727    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.8268   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    0.7767   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.5902   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -1.2446   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -0.7948   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.3888    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    0.3991    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.6285   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    2.0564   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    0.6628   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    1.6382    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    1.1374    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    0.5574    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305    0.3400    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980    1.6417    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8133   -0.7398    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8111   -0.5157   -0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1755   -2.1034    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -1.9265    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -0.7286   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -0.8529   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -0.6598   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -1.8176   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.5968   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -0.3676   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.2218   -2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    0.0498    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    1.4698    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788   -0.6304    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -0.7950    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -0.2766    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.9373   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.5176   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    1.2478    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    1.5462   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -1.2317    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -1.5338   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -2.1929   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -0.6501   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -1.9467    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -1.2736    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    0.1280    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.3665    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.0249    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    2.7947    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    2.3012    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.2527   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    1.1404   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    1.9141    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    2.6181    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    2.0059    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    0.3989    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    1.2588   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    0.0699    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2045    2.4916    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978    1.8133   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6975    1.6450    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180   -2.6031    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -2.6932   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -2.8282    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -1.8063    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.0260   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357   -1.8004   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -2.7497   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -2.0571    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -2.4884   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -1.5472   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.5650   -3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    0.9545   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.6880   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860   -0.5127   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236    2.0563    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    1.9102   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372    1.5578    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8504   -0.6771    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300   -0.0079    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535   -1.6804    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 27  7  1  0
 27 10  1  0
 24 12  1  0
 22 15  1  0
 24 22  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24-Methylene-29-norcycloartan-3-one	HMDB
Cycloeucalenone	MeSH

Chemical Formula

C₃₀H₄₈O

Average Molecular Weight

424.7015

Monoisotopic Molecular Weight

424.370516158

IUPAC Name

7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

Traditional Name

7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

CAS Registry Number

1255-12-5

SMILES

CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C

InChI Identifier

InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3

InChI Key

NFRXSIOHGADFRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sterol (CPD-12868 )

Ontology

Not Available

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00015 g/L	ALOGPS
logP	6.26	ALOGPS
logP	7.9	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.19 m³·mol⁻¹	ChemAxon
Polarizability	53.53 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.827	31661259
DarkChem	[M-H]-	194.544	31661259
DeepCCS	[M-2H]-	242.938	30932474
DeepCCS	[M+Na]+	218.166	30932474
AllCCS	[M+H]+	211.5	32859911
AllCCS	[M+H-H2O]+	209.6	32859911
AllCCS	[M+NH4]+	213.2	32859911
AllCCS	[M+Na]+	213.7	32859911
AllCCS	[M-H]-	210.2	32859911
AllCCS	[M+Na-2H]-	212.2	32859911
AllCCS	[M+HCOO]-	214.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cycloeucalenone	CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C	3116.8	Standard polar	33892256
Cycloeucalenone	CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C	3296.5	Standard non polar	33892256
Cycloeucalenone	CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C	3406.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cycloeucalenone,1TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)=C(O[Si](C)(C)C)CCC45CC35CCC12C)C(C)C	3459.9	Semi standard non polar	33892256
Cycloeucalenone,1TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)=C(O[Si](C)(C)C)CCC45CC35CCC12C)C(C)C	3326.9	Standard non polar	33892256
Cycloeucalenone,1TMS,isomer #2	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(C)C	3445.8	Semi standard non polar	33892256
Cycloeucalenone,1TMS,isomer #2	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(C)C	3222.9	Standard non polar	33892256
Cycloeucalenone,1TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)=C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)C(C)C	3690.0	Semi standard non polar	33892256
Cycloeucalenone,1TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)=C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)C(C)C	3566.7	Standard non polar	33892256
Cycloeucalenone,1TBDMS,isomer #2	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(C)C	3676.4	Semi standard non polar	33892256
Cycloeucalenone,1TBDMS,isomer #2	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(C)C	3385.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloeucalenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5a-4149500000-5c1b5d3b8c5de7229403	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloeucalenone 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 - Cycloeucalenone 10V, Positive-QTOF	splash10-004i-1003900000-9bd540499a59cbf8d9f9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloeucalenone 20V, Positive-QTOF	splash10-001i-7119300000-55ca05ea5d3946c8c8f4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloeucalenone 40V, Positive-QTOF	splash10-001i-9055100000-1fd48b9e58c6f0823e00	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloeucalenone 10V, Negative-QTOF	splash10-00di-0000900000-df057bf81a64458506cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloeucalenone 20V, Negative-QTOF	splash10-00di-0000900000-477f2bbed53cc5f4e5b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloeucalenone 40V, Negative-QTOF	splash10-0a4i-8008900000-ad621ce40abaf90f5d23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloeucalenone 10V, Negative-QTOF	splash10-00di-0000900000-ae374dd49287e6271d4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloeucalenone 20V, Negative-QTOF	splash10-00di-0000900000-9e634eba2e6af0811f0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloeucalenone 40V, Negative-QTOF	splash10-00di-0003900000-888583ad65d32d0793b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloeucalenone 10V, Positive-QTOF	splash10-001i-9101200000-0ed19845f6566a8414e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloeucalenone 20V, Positive-QTOF	splash10-0a4i-9100000000-b5b67f2686ee6f7a5136	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloeucalenone 40V, Positive-QTOF	splash10-0api-9310000000-f9a358e3ba88ac87c741	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002379

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73810539

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 Cycloeucalenone (HMDB0030507)

MOL for HMDB0030507 (Cycloeucalenone)

3D MOL for HMDB0030507 (Cycloeucalenone)

3D SDF for HMDB0030507 (Cycloeucalenone)

3D-SDF for HMDB0030507 (Cycloeucalenone)

PDB for HMDB0030507 (Cycloeucalenone)

3D PDB for HMDB0030507 (Cycloeucalenone)

SMILES for HMDB0030507 (Cycloeucalenone)

INCHI for HMDB0030507 (Cycloeucalenone)

Structure for HMDB0030507 (Cycloeucalenone)

3D Structure for HMDB0030507 (Cycloeucalenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra