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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:05:00 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038743

Secondary Accession Numbers

HMDB38743

Metabolite Identification

Common Name

Armillatin

Description

Armillatin belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Based on a literature review a small amount of articles have been published on Armillatin.

Structure

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


  Mrv0541 05061310372D          

 44 47  0  0  0  0            999 V2000
   -2.3753  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -12.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303   -7.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2110   -7.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926   -9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -8.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873   -9.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -13.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -14.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723   -7.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5162   -8.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7811  -10.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467  -12.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977   -8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467  -14.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7811   -9.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842  -13.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842  -10.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -12.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842  -12.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3871   -7.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5676   -9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7707  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -15.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092  -13.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -9.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092  -12.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -11.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0562  -10.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
 27  2  1  0  0  0  0
 27 22  2  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 23  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  2  0  0  0  0
 35 34  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37  5  1  0  0  0  0
 37 26  1  0  0  0  0
 37 30  1  0  0  0  0
 38 21  1  0  0  0  0
 38 32  1  0  0  0  0
 38 37  1  0  0  0  0
 39 29  1  0  0  0  0
 40 31  1  0  0  0  0
 41 33  2  0  0  0  0
 42 35  2  0  0  0  0
 43 32  1  0  0  0  0
 43 35  1  0  0  0  0
 44 33  1  0  0  0  0
 44 38  1  0  0  0  0
M  END

HMDB0038743
     RDKit          3D
Armillatin
102105  0  0  0  0  0  0  0  0999 V2000
    8.4928    3.2989    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983    2.4783    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    1.9470   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    0.9553    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144    1.3949    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    0.5440    1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -0.7845    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -1.8749    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275   -2.1662    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -2.6359    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -2.9307   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -1.7466   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -0.6453   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    0.5535   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    1.6519   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    1.1792    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    1.7890    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    0.0900   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -0.4800   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -0.9350    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609   -2.1935    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -3.3145    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -4.4383    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773   -4.3417    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194   -4.4714    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441   -5.3138   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -2.9332   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   -2.8614   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -1.5863   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.8310   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -0.6772   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386    0.2348   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    1.6085   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859    2.5707   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    2.0784    0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    3.9865   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    4.5482   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035    3.6780   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    5.9094   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    6.7481   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582    8.1332   -1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    6.2364    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666    4.8413    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3087    4.4927    1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    3.7085    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434    4.2521    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635    2.7792    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5993   -1.2327   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5299    3.6092    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 41100  1  0
 42101  1  0
 44102  1  0
M  END


  Mrv0541 05061310372D          

 44 47  0  0  0  0            999 V2000
   -2.3753  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -12.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2110   -7.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926   -9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -8.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873   -9.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -13.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -14.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723   -7.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5162   -8.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7811  -10.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467  -12.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977   -8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467  -14.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7811   -9.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842  -13.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842  -10.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -12.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842  -12.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3871   -7.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5676   -9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7707  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -15.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092  -13.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -9.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092  -12.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -11.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0562  -10.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
 27  2  1  0  0  0  0
 27 22  2  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 23  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  2  0  0  0  0
 35 34  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37  5  1  0  0  0  0
 37 26  1  0  0  0  0
 37 30  1  0  0  0  0
 38 21  1  0  0  0  0
 38 32  1  0  0  0  0
 38 37  1  0  0  0  0
 39 29  1  0  0  0  0
 40 31  1  0  0  0  0
 41 33  2  0  0  0  0
 42 35  2  0  0  0  0
 43 32  1  0  0  0  0
 43 35  1  0  0  0  0
 44 33  1  0  0  0  0
 44 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038743

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(O)C=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)44-38-21-20-28-24-36(3,4)25-30(28)37(38,5)26-32(38)43-35(42)34-27(2)22-29(39)23-31(34)40/h20-23,28,30,32,39-40H,6-19,24-26H2,1-5H3

> <INCHI_KEY>
SFZLJVNEGHGCDQ-UHFFFAOYSA-N

> <FORMULA>
C38H58O6

> <MOLECULAR_WEIGHT>
610.8635

> <EXACT_MASS>
610.423339588

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.48517305679658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2a-(hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
11.752145499666671

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.556002791890826

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.697531377898224

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0029209307267175

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
176.56440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2a-(hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038743
     RDKit          3D
Armillatin
102105  0  0  0  0  0  0  0  0999 V2000
    8.4928    3.2989    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983    2.4783    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    1.9470   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    0.9553    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144    1.3949    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    0.5440    1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -0.7845    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -1.8749    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275   -2.1662    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -2.6359    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -2.9307   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -1.7466   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -0.6453   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    0.5535   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    1.6519   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    1.1792    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    1.7890    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    0.0900   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -0.4800   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -0.9350    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609   -2.1935    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -3.3145    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -4.4383    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773   -4.3417    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194   -4.4714    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441   -5.3138   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -2.9332   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   -2.8614   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -1.5863   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.8310   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -0.6772   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386    0.2348   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    1.6085   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859    2.5707   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    2.0784    0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    3.9865   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    4.5482   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035    3.6780   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    5.9094   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    6.7481   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582    8.1332   -1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    6.2364    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666    4.8413    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3087    4.4927    1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    3.7085    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434    4.2521    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635    2.7792    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142    1.6187    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3765    3.1289   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    1.4750   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508    2.8323   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335    0.6789   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3841    0.0590    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223    1.6359    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162    2.3894    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    1.1478    2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    0.4482    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -0.7211    3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -1.2134    2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590   -2.8380    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6924   -1.7163    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -2.9915   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -1.2327   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -3.6177    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -1.9048    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -3.6896   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -3.3433    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -2.0893   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -1.4042   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -1.0754    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -0.3979    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    0.9092   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371    0.2923   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    1.9550    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    2.4676   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -0.1319    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -2.4034    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -3.6095    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -5.4007    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -4.4283    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966   -4.8439    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825   -5.2384    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981   -3.5062    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675   -4.8023   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -5.8892   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244   -6.0926   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222   -2.9098   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -2.2525    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -3.6611   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -2.5417   -2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -2.3149   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.8737   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -0.1854   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447   -1.1391   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073    0.0449    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    2.8943   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    3.3100   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    4.2894   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    6.3294   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    8.4856   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    6.9321    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5299    3.6092    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 29 19  1  0
 43 36  1  0
 32 19  1  0
 28 22  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 20 76  1  0
 21 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 25 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 30 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  0
 41100  1  0
 42101  1  0
 44102  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      -4.434 -19.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.557 -22.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.337 -13.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.794 -14.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.266 -18.354   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.100 -18.753   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.767 -19.523   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.433 -18.753   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.901 -19.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.234 -18.753   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.568 -19.523   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.902 -18.753   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.235 -19.523   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.569 -18.753   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.903 -19.523   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.236 -18.753   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.570 -19.523   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.904 -18.753   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.238 -19.523   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.548 -16.176   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.150 -17.664   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.557 -25.575   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.867 -26.909   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.735 -14.406   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.497 -16.168   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.125 -19.842   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.327 -24.241   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.036 -15.778   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.327 -26.909   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.125 -16.867   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.637 -25.575   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.637 -20.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.571 -18.753   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.867 -24.241   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.637 -22.908   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.256 -14.647   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.726 -18.354   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.239 -18.753   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.557 -28.242   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      20.177 -25.575   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.571 -17.213   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      20.177 -22.908   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      17.867 -21.574   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.905 -19.523   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   27                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   33                                                       
CONECT   20   21   28                                                       
CONECT   21   20   38                                                       
CONECT   22   27   29                                                       
CONECT   23   29   31                                                       
CONECT   24   28   36                                                       
CONECT   25   30   36                                                       
CONECT   26   32   37                                                       
CONECT   27    2   22   34                                                  
CONECT   28   20   24   30                                                  
CONECT   29   22   23   39                                                  
CONECT   30   25   28   37                                                  
CONECT   31   23   34   40                                                  
CONECT   32   26   38   43                                                  
CONECT   33   19   41   44                                                  
CONECT   34   27   31   35                                                  
CONECT   35   34   42   43                                                  
CONECT   36    3    4   24   25                                             
CONECT   37    5   26   30   38                                             
CONECT   38   21   32   37   44                                             
CONECT   39   29                                                            
CONECT   40   31                                                            
CONECT   41   33                                                            
CONECT   42   35                                                            
CONECT   43   32   35                                                       
CONECT   44   33   38                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0038743
HETATM    1  C1  UNL     1       8.493   3.299   1.350  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.798   2.478   0.159  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.648   1.947  -0.600  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.724   0.955   0.045  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.014   1.395   1.255  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.982   0.544   1.874  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.249  -0.785   2.424  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.704  -1.875   1.520  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.727  -2.166   0.402  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.376  -2.636   0.924  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.440  -2.931  -0.215  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.135  -1.747  -1.078  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.437  -0.645  -0.315  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.174   0.554  -1.209  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.467   1.652  -0.440  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.852   1.179   0.044  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.431   1.789   0.974  1.00  0.00           O  
HETATM   18  O2  UNL     1      -1.470   0.090  -0.493  1.00  0.00           O  
HETATM   19  C17 UNL     1      -2.691  -0.480  -0.149  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.768  -0.935   1.274  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.761  -2.193   1.647  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.674  -3.314   0.649  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.536  -4.438   1.193  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.877  -4.342   0.544  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.019  -4.471   1.521  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.044  -5.314  -0.594  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.867  -2.933  -0.069  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.458  -2.861  -0.565  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.011  -1.586  -1.135  1.00  0.00           C  
HETATM   30  C28 UNL     1      -1.899  -1.831  -2.166  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.044  -0.677  -1.744  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.939   0.235  -0.568  1.00  0.00           C  
HETATM   33  O3  UNL     1      -3.775   1.609  -0.837  1.00  0.00           O  
HETATM   34  C31 UNL     1      -4.586   2.571  -0.216  1.00  0.00           C  
HETATM   35  O4  UNL     1      -5.417   2.078   0.584  1.00  0.00           O  
HETATM   36  C32 UNL     1      -4.526   3.987  -0.425  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.641   4.548  -1.318  1.00  0.00           C  
HETATM   38  C34 UNL     1      -2.704   3.678  -2.112  1.00  0.00           C  
HETATM   39  C35 UNL     1      -3.558   5.909  -1.569  1.00  0.00           C  
HETATM   40  C36 UNL     1      -4.405   6.748  -0.893  1.00  0.00           C  
HETATM   41  O5  UNL     1      -4.358   8.133  -1.113  1.00  0.00           O  
HETATM   42  C37 UNL     1      -5.302   6.236   0.004  1.00  0.00           C  
HETATM   43  C38 UNL     1      -5.367   4.841   0.243  1.00  0.00           C  
HETATM   44  O6  UNL     1      -6.309   4.493   1.160  1.00  0.00           O  
HETATM   45  H1  UNL     1       7.472   3.708   1.307  1.00  0.00           H  
HETATM   46  H2  UNL     1       9.143   4.252   1.301  1.00  0.00           H  
HETATM   47  H3  UNL     1       8.764   2.779   2.290  1.00  0.00           H  
HETATM   48  H4  UNL     1       9.514   1.619   0.421  1.00  0.00           H  
HETATM   49  H5  UNL     1       9.376   3.129  -0.560  1.00  0.00           H  
HETATM   50  H6  UNL     1       8.072   1.475  -1.537  1.00  0.00           H  
HETATM   51  H7  UNL     1       7.051   2.832  -0.969  1.00  0.00           H  
HETATM   52  H8  UNL     1       5.934   0.679  -0.720  1.00  0.00           H  
HETATM   53  H9  UNL     1       7.384   0.059   0.214  1.00  0.00           H  
HETATM   54  H10 UNL     1       6.822   1.636   2.039  1.00  0.00           H  
HETATM   55  H11 UNL     1       5.516   2.389   1.036  1.00  0.00           H  
HETATM   56  H12 UNL     1       4.477   1.148   2.719  1.00  0.00           H  
HETATM   57  H13 UNL     1       4.134   0.448   1.115  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.013  -0.721   3.274  1.00  0.00           H  
HETATM   59  H15 UNL     1       4.311  -1.213   2.940  1.00  0.00           H  
HETATM   60  H16 UNL     1       5.759  -2.838   2.184  1.00  0.00           H  
HETATM   61  H17 UNL     1       6.692  -1.716   1.099  1.00  0.00           H  
HETATM   62  H18 UNL     1       5.165  -2.992  -0.202  1.00  0.00           H  
HETATM   63  H19 UNL     1       4.599  -1.233  -0.178  1.00  0.00           H  
HETATM   64  H20 UNL     1       3.578  -3.618   1.425  1.00  0.00           H  
HETATM   65  H21 UNL     1       2.920  -1.905   1.588  1.00  0.00           H  
HETATM   66  H22 UNL     1       2.947  -3.690  -0.867  1.00  0.00           H  
HETATM   67  H23 UNL     1       1.501  -3.343   0.220  1.00  0.00           H  
HETATM   68  H24 UNL     1       1.446  -2.089  -1.891  1.00  0.00           H  
HETATM   69  H25 UNL     1       3.091  -1.404  -1.537  1.00  0.00           H  
HETATM   70  H26 UNL     1       0.460  -1.075   0.016  1.00  0.00           H  
HETATM   71  H27 UNL     1       2.022  -0.398   0.567  1.00  0.00           H  
HETATM   72  H28 UNL     1       2.149   0.909  -1.591  1.00  0.00           H  
HETATM   73  H29 UNL     1       0.537   0.292  -2.069  1.00  0.00           H  
HETATM   74  H30 UNL     1       1.151   1.955   0.380  1.00  0.00           H  
HETATM   75  H31 UNL     1       0.293   2.468  -1.163  1.00  0.00           H  
HETATM   76  H32 UNL     1      -2.831  -0.132   2.014  1.00  0.00           H  
HETATM   77  H33 UNL     1      -2.821  -2.403   2.721  1.00  0.00           H  
HETATM   78  H34 UNL     1      -1.651  -3.609   0.423  1.00  0.00           H  
HETATM   79  H35 UNL     1      -3.080  -5.401   0.899  1.00  0.00           H  
HETATM   80  H36 UNL     1      -3.570  -4.428   2.299  1.00  0.00           H  
HETATM   81  H37 UNL     1      -6.897  -4.844   0.961  1.00  0.00           H  
HETATM   82  H38 UNL     1      -5.782  -5.238   2.281  1.00  0.00           H  
HETATM   83  H39 UNL     1      -6.298  -3.506   1.972  1.00  0.00           H  
HETATM   84  H40 UNL     1      -5.368  -4.802  -1.540  1.00  0.00           H  
HETATM   85  H41 UNL     1      -4.103  -5.889  -0.754  1.00  0.00           H  
HETATM   86  H42 UNL     1      -5.824  -6.093  -0.379  1.00  0.00           H  
HETATM   87  H43 UNL     1      -5.622  -2.910  -0.879  1.00  0.00           H  
HETATM   88  H44 UNL     1      -5.094  -2.253   0.766  1.00  0.00           H  
HETATM   89  H45 UNL     1      -3.338  -3.661  -1.326  1.00  0.00           H  
HETATM   90  H46 UNL     1      -2.230  -2.542  -2.934  1.00  0.00           H  
HETATM   91  H47 UNL     1      -1.068  -2.315  -1.604  1.00  0.00           H  
HETATM   92  H48 UNL     1      -1.568  -0.874  -2.627  1.00  0.00           H  
HETATM   93  H49 UNL     1      -3.732  -0.185  -2.710  1.00  0.00           H  
HETATM   94  H50 UNL     1      -5.045  -1.139  -1.916  1.00  0.00           H  
HETATM   95  H51 UNL     1      -4.807   0.045   0.152  1.00  0.00           H  
HETATM   96  H52 UNL     1      -3.258   2.894  -2.664  1.00  0.00           H  
HETATM   97  H53 UNL     1      -1.892   3.310  -1.474  1.00  0.00           H  
HETATM   98  H54 UNL     1      -2.201   4.289  -2.901  1.00  0.00           H  
HETATM   99  H55 UNL     1      -2.860   6.329  -2.270  1.00  0.00           H  
HETATM  100  H56 UNL     1      -4.955   8.486  -1.844  1.00  0.00           H  
HETATM  101  H57 UNL     1      -5.951   6.932   0.515  1.00  0.00           H  
HETATM  102  H58 UNL     1      -6.530   3.609   1.480  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   29   32
CONECT   20   21   21   76
CONECT   21   22   77
CONECT   22   23   28   78
CONECT   23   24   79   80
CONECT   24   25   26   27
CONECT   25   81   82   83
CONECT   26   84   85   86
CONECT   27   28   87   88
CONECT   28   29   89
CONECT   29   30   31
CONECT   30   90   91   92
CONECT   31   32   93   94
CONECT   32   33   95
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   37   43
CONECT   37   38   39
CONECT   38   96   97   98
CONECT   39   40   40   99
CONECT   40   41   42
CONECT   41  100
CONECT   42   43   43  101
CONECT   43   44
CONECT   44  102
END

HMDB0038743
     RDKit          3D
Armillatin
102105  0  0  0  0  0  0  0  0999 V2000
    8.4928    3.2989    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983    2.4783    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    1.9470   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    0.9553    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144    1.3949    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    0.5440    1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -0.7845    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -1.8749    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275   -2.1662    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -2.6359    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -2.9307   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -1.7466   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -0.6453   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    0.5535   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    1.6519   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4312    1.7890    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4582   -2.8614   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7747    1.6085   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859    2.5707   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6405    4.5482   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5583    5.9094   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0685   -2.3149   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2a-(Hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoic acid	HMDB

Chemical Formula

C₃₈H₅₈O₆

Average Molecular Weight

610.8635

Monoisotopic Molecular Weight

610.423339588

IUPAC Name

2a-(hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

Traditional Name

2a-(hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

CAS Registry Number

139051-17-5

SMILES

CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(O)C=C(O)C=C1C

InChI Identifier

InChI=1S/C38H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)44-38-21-20-28-24-36(3,4)25-30(28)37(38,5)26-32(38)43-35(42)34-27(2)22-29(39)23-31(34)40/h20-23,28,30,32,39-40H,6-19,24-26H2,1-5H3

InChI Key

SFZLJVNEGHGCDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Melleolides and analogues

Alternative Parents

Substituents

Melleolide-skeleton
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
M-cresol
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Toluene
Phenol
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038743)
Cell membrane (HMDB: HMDB0038743)

Cellular substructure

Extracellular (HMDB: HMDB0038743)
Membrane (HMDB: HMDB0038743)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038743)

Source

Endogenous

Endogenous (HMDB: HMDB0038743)

Plant

Plant (HMDB: HMDB0038743)

Animal

Animal (HMDB: HMDB0038743)

Exogenous

Food

Food (HMDB: HMDB0038743)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038743)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038743)

Cellular process

Cell signaling (HMDB: HMDB0038743)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038743)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038743)

Nutrient

Nutrient (HMDB: HMDB0038743)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038743)

Emulsifier (HMDB: HMDB0038743)

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	1.7e-08 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	6.3e-05 g/L	ALOGPS
logP	8.55	ALOGPS
logP	11.75	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	176.56 m³·mol⁻¹	ChemAxon
Polarizability	73.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	248.299	31661259
DarkChem	[M-H]-	245.543	31661259
DeepCCS	[M-2H]-	280.39	30932474
DeepCCS	[M+Na]+	256.132	30932474
AllCCS	[M+H]+	242.8	32859911
AllCCS	[M+H-H2O]+	242.1	32859911
AllCCS	[M+NH4]+	243.4	32859911
AllCCS	[M+Na]+	243.6	32859911
AllCCS	[M-H]-	223.1	32859911
AllCCS	[M+Na-2H]-	227.8	32859911
AllCCS	[M+HCOO]-	233.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Armillatin	CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(O)C=C(O)C=C1C	4253.9	Standard polar	33892256
Armillatin	CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(O)C=C(O)C=C1C	4082.5	Standard non polar	33892256
Armillatin	CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(O)C=C(O)C=C1C	4242.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Armillatin,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(C)C=C(O)C=C1O[Si](C)(C)C	4520.1	Semi standard non polar	33892256
Armillatin,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(C)C=C(O[Si](C)(C)C)C=C1O	4462.9	Semi standard non polar	33892256
Armillatin,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	4479.7	Semi standard non polar	33892256
Armillatin,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	4734.0	Semi standard non polar	33892256
Armillatin,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O	4680.6	Semi standard non polar	33892256
Armillatin,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4931.5	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 - Armillatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w29-2921310000-9fe3009a08341a2b7778	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillatin GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-3390804000-36625a06ac42c55c6bea	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillatin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillatin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillatin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillatin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillatin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillatin GC-MS ("Armillatin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Armillatin 10V, Positive-QTOF	splash10-0nmu-0987538000-88ec3dda0f0129185506	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillatin 20V, Positive-QTOF	splash10-0zfr-2942010000-db1409398e47e9e6fad3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillatin 40V, Positive-QTOF	splash10-0zfr-3940010000-ae93e540e1ee5fe409bf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillatin 10V, Negative-QTOF	splash10-0a4i-0544219000-da8fe53b351dc55b6e15	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillatin 20V, Negative-QTOF	splash10-00di-0965211000-e3699a79824ebb468e07	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillatin 40V, Negative-QTOF	splash10-00xr-2940000000-069b4eeb0696f8aa5bb9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillatin 10V, Positive-QTOF	splash10-03dr-0901116000-bf0f641c8b3f2e55d4c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillatin 20V, Positive-QTOF	splash10-0w2i-2921003000-39b860786611423dbae3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillatin 40V, Positive-QTOF	splash10-0udj-5900100000-2c832f9a6b456066e1bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillatin 10V, Negative-QTOF	splash10-0a4i-0300009000-2277afff30174b49ba08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillatin 20V, Negative-QTOF	splash10-00di-0901001000-6e6b32465cf5d38332e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillatin 40V, Negative-QTOF	splash10-00di-5910000000-42fd1114828cf9ac8e8c	2021-09-22	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

FDB018154

KNApSAcK ID

C00055509

Chemspider ID

35014649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752446

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870861

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 Armillatin (HMDB0038743)

MOL for HMDB0038743 (Armillatin)

3D MOL for HMDB0038743 (Armillatin)

3D SDF for HMDB0038743 (Armillatin)

3D-SDF for HMDB0038743 (Armillatin)

PDB for HMDB0038743 (Armillatin)

3D PDB for HMDB0038743 (Armillatin)

SMILES for HMDB0038743 (Armillatin)

INCHI for HMDB0038743 (Armillatin)

Structure for HMDB0038743 (Armillatin)

3D Structure for HMDB0038743 (Armillatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra