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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:09:13 UTC

Update Date

2021-09-26 23:14:38 UTC

HMDB ID

HMDB0257990

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Description

(1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review very few articles have been published on (1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s,3r,6s,8r,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171512072D          

 31 35  0  0  0  0            999 V2000
    9.4728    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0257990
     RDKit          3D
(1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]...
 83 87  0  0  0  0  0  0  0  0999 V2000
   -6.8860    2.3697   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046    0.9031   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    0.3644   -1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    0.5558    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    1.2829    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    1.1363    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -0.1869    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644   -1.1080    2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -0.9071    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -2.2839    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -2.5850    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -1.2124    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -0.8416    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.0844   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -2.0460   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -1.7592   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -0.3834   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -0.0399   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -1.2059   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    0.2434   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    1.1536    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588    0.6645    1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    1.9531    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.9871   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    0.6252   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.5022   -2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.3000   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.3614   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    1.0256    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -0.3817    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -0.6366   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456    2.7672    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252    2.9244   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9408    2.5214   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5682    0.3669   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    0.8084   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8846   -0.7460   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986    0.4997   -2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510   -0.5364    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900    0.8267    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    1.0628   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143    2.3839    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    1.4215    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    1.9550    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -0.0237    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -0.5291    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -1.5548    3.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -1.9213    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -1.2272    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -3.0454    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -2.1750    2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -3.2510    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -3.0751   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -0.3244    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531   -0.2901    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.8033    2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -1.5170   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -1.9157    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -3.0720   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -2.4797   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.8544   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -0.3884    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   -0.7928   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310   -1.9644   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -1.6241    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    1.2109   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801   -0.5384   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    0.2256   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    1.7675   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878    0.4289    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    2.9923    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    1.5874    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    2.2606   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    2.7897   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    1.4320   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -0.3634   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    2.1245   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    1.9926    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    1.6783   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    1.2324    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.0768   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -1.6885   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -0.2484   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
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 18 20  1  0
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 29 30  1  0
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 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
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 17 62  1  0
 19 63  1  0
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 20 66  1  0
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 21 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END

  Mrv1533004171512072D          

 31 35  0  0  0  0            999 V2000
    9.4728    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257990

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3

> <INCHI_KEY>
YABASAWVVRQMEU-UHFFFAOYSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.745

> <EXACT_MASS>
428.401816294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.7735268277288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
7.953241860666667

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489408976606935

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351325136321267

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.18319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0257990
     RDKit          3D
(1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]...
 83 87  0  0  0  0  0  0  0  0999 V2000
   -6.8860    2.3697   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046    0.9031   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    0.3644   -1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    0.5558    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    1.2829    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    1.1363    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -0.1869    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644   -1.1080    2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -0.9071    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -2.2839    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -2.5850    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -1.2124    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -0.8416    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.0844   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -2.0460   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -1.7592   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -0.3834   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -0.0399   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -1.2059   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    0.2434   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    1.1536    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588    0.6645    1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    1.9531    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.9871   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    0.6252   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.5022   -2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.3000   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.3614   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    1.0256    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -0.3817    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -0.6366   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456    2.7672    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252    2.9244   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9408    2.5214   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5682    0.3669   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    0.8084   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8846   -0.7460   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986    0.4997   -2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510   -0.5364    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900    0.8267    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    1.0628   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143    2.3839    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    1.4215    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    1.9550    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -0.0237    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -0.5291    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -1.5548    3.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -1.9213    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -1.2272    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -3.0454    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -2.1750    2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -3.2510    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -3.0751   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -0.3244    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531   -0.2901    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.8033    2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -1.5170   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -1.9157    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -3.0720   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -2.4797   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.8544   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -0.3884    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   -0.7928   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310   -1.9644   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -1.6241    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    1.2109   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801   -0.5384   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    0.2256   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    1.7675   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878    0.4289    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    2.9923    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    1.5874    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    2.2606   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    2.7897   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    1.4320   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -0.3634   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    2.1245   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    1.9926    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    1.6783   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    1.2324    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.0768   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -1.6885   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -0.2484   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
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  6 44  1  0
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 10 50  1  0
 10 51  1  0
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 13 54  1  0
 13 55  1  0
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 15 58  1  0
 15 59  1  0
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 17 62  1  0
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 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      17.683   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.577   8.767   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   30                                             
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   17   26   27                                             
CONECT   26   25   27                                                       
CONECT   27   26   14   25   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    9   12   31                                             
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0257990
HETATM    1  C1  UNL     1      -6.886   2.370  -0.754  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.605   0.903  -0.709  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.970   0.364  -1.963  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.744   0.556   0.530  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.451   1.283   0.482  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.485   1.136   1.577  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.913  -0.187   1.912  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.064  -1.108   2.391  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.188  -0.907   0.835  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.710  -2.284   1.387  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.420  -2.585   0.677  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.185  -1.212   0.635  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.710  -0.842   1.964  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.231  -1.084  -0.453  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.335  -2.046  -0.073  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.616  -1.759  -0.840  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.028  -0.383  -0.389  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.438  -0.040  -0.762  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.321  -1.206  -0.365  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.627   0.243  -2.226  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.847   1.154   0.097  1.00  0.00           C  
HETATM   22  O1  UNL     1       6.459   0.665   1.268  1.00  0.00           O  
HETATM   23  C22 UNL     1       4.648   1.953   0.533  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.609   1.987  -0.590  1.00  0.00           C  
HETATM   25  C24 UNL     1       3.034   0.625  -0.866  1.00  0.00           C  
HETATM   26  C25 UNL     1       2.284   0.502  -2.109  1.00  0.00           C  
HETATM   27  C26 UNL     1       1.625   0.300  -0.724  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.697   1.361  -0.290  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.602   1.026   0.320  1.00  0.00           C  
HETATM   30  C29 UNL     1      -1.011  -0.382   0.164  1.00  0.00           C  
HETATM   31  C30 UNL     1      -1.201  -0.637  -1.338  1.00  0.00           C  
HETATM   32  H1  UNL     1      -6.846   2.767   0.268  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.225   2.924  -1.450  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.941   2.521  -1.115  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.568   0.367  -0.562  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.991   0.808  -2.182  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.885  -0.746  -1.817  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.699   0.500  -2.779  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.551  -0.536   0.420  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.390   0.827   1.380  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.891   1.063  -0.480  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.714   2.384   0.338  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.134   1.421   2.536  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.735   1.955   1.536  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.289  -0.024   2.828  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.950  -0.529   2.669  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.720  -1.555   3.386  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.224  -1.921   1.669  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.996  -1.227   0.101  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.482  -3.045   1.294  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.471  -2.175   2.465  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.226  -3.251   1.293  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.535  -3.075  -0.288  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.706  -0.324   1.919  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.053  -0.290   2.630  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.949  -1.803   2.510  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.774  -1.517  -1.367  1.00  0.00           H  
HETATM   58  H27 UNL     1       2.586  -1.916   1.000  1.00  0.00           H  
HETATM   59  H28 UNL     1       2.003  -3.072  -0.237  1.00  0.00           H  
HETATM   60  H29 UNL     1       4.375  -2.480  -0.456  1.00  0.00           H  
HETATM   61  H30 UNL     1       3.493  -1.854  -1.920  1.00  0.00           H  
HETATM   62  H31 UNL     1       3.983  -0.388   0.730  1.00  0.00           H  
HETATM   63  H32 UNL     1       7.320  -0.793  -0.144  1.00  0.00           H  
HETATM   64  H33 UNL     1       6.331  -1.964  -1.174  1.00  0.00           H  
HETATM   65  H34 UNL     1       5.914  -1.624   0.572  1.00  0.00           H  
HETATM   66  H35 UNL     1       6.184   1.211  -2.400  1.00  0.00           H  
HETATM   67  H36 UNL     1       6.280  -0.538  -2.695  1.00  0.00           H  
HETATM   68  H37 UNL     1       4.682   0.226  -2.806  1.00  0.00           H  
HETATM   69  H38 UNL     1       6.619   1.767  -0.415  1.00  0.00           H  
HETATM   70  H39 UNL     1       5.788   0.429   1.963  1.00  0.00           H  
HETATM   71  H40 UNL     1       4.984   2.992   0.693  1.00  0.00           H  
HETATM   72  H41 UNL     1       4.209   1.587   1.483  1.00  0.00           H  
HETATM   73  H42 UNL     1       4.208   2.261  -1.508  1.00  0.00           H  
HETATM   74  H43 UNL     1       2.886   2.790  -0.462  1.00  0.00           H  
HETATM   75  H44 UNL     1       1.980   1.432  -2.656  1.00  0.00           H  
HETATM   76  H45 UNL     1       2.361  -0.363  -2.776  1.00  0.00           H  
HETATM   77  H46 UNL     1       0.533   2.125  -1.119  1.00  0.00           H  
HETATM   78  H47 UNL     1       1.264   1.993   0.468  1.00  0.00           H  
HETATM   79  H48 UNL     1      -1.378   1.678  -0.179  1.00  0.00           H  
HETATM   80  H49 UNL     1      -0.541   1.232   1.421  1.00  0.00           H  
HETATM   81  H50 UNL     1      -0.527  -0.077  -1.970  1.00  0.00           H  
HETATM   82  H51 UNL     1      -1.222  -1.689  -1.604  1.00  0.00           H  
HETATM   83  H52 UNL     1      -2.232  -0.248  -1.564  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   45
CONECT    8   46   47   48
CONECT    9   10   30   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   14   30
CONECT   13   54   55   56
CONECT   14   15   27   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   25   62
CONECT   18   19   20   21
CONECT   19   63   64   65
CONECT   20   66   67   68
CONECT   21   22   23   69
CONECT   22   70
CONECT   23   24   71   72
CONECT   24   25   73   74
CONECT   25   26   27
CONECT   26   27   75   76
CONECT   27   28
CONECT   28   29   77   78
CONECT   29   30   79   80
CONECT   30   31
CONECT   31   81   82   83
END

HMDB0257990
     RDKit          3D
(1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]...
 83 87  0  0  0  0  0  0  0  0999 V2000
   -6.8860    2.3697   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046    0.9031   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    0.3644   -1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    0.5558    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    1.2829    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    1.1363    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -0.1869    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644   -1.1080    2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -0.9071    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -2.2839    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -2.5850    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -1.2124    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -0.8416    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.0844   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -2.0460   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -1.7592   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -0.3834   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -0.0399   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -1.2059   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    0.2434   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    1.1536    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588    0.6645    1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    1.9531    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.9871   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    0.6252   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.5022   -2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.3000   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.3614   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    1.0256    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -0.3817    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -0.6366   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456    2.7672    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252    2.9244   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9408    2.5214   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5682    0.3669   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    0.8084   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8846   -0.7460   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986    0.4997   -2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510   -0.5364    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900    0.8267    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    1.0628   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143    2.3839    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    1.4215    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    1.9550    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -0.0237    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -0.5291    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -1.5548    3.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -1.9213    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -1.2272    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -3.0454    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -2.1750    2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -3.2510    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -3.0751   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -0.3244    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531   -0.2901    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.8033    2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -1.5170   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -1.9157    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -3.0720   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -2.4797   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.8544   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -0.3884    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   -0.7928   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310   -1.9644   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -1.6241    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    1.2109   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801   -0.5384   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    0.2256   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    1.7675   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878    0.4289    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    2.9923    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    1.5874    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    2.2606   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    2.7897   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    1.4320   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -0.3634   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    2.1245   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    1.9926    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    1.6783   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    1.2324    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.0768   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -1.6885   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -0.2484   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O

Average Molecular Weight

428.745

Monoisotopic Molecular Weight

428.401816294

IUPAC Name

7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Traditional Name

7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C

InChI Identifier

InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3

InChI Key

YABASAWVVRQMEU-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
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a triterpenoid (CPD-4181 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	6.85	ALOGPS
logP	7.95	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.18 m³·mol⁻¹	ChemAxon
Polarizability	55.77 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
DeepCCS	[M-2H]-	255.821	30932474
DeepCCS	[M+Na]+	231.174	30932474
AllCCS	[M+H]+	214.7	32859911
AllCCS	[M+H-H2O]+	213.0	32859911
AllCCS	[M+NH4]+	216.3	32859911
AllCCS	[M+Na]+	216.8	32859911
AllCCS	[M-H]-	207.8	32859911
AllCCS	[M+Na-2H]-	210.1	32859911
AllCCS	[M+HCOO]-	212.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol	CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	2732.7	Standard polar	33892256
(1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol	CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3310.9	Standard non polar	33892256
(1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol	CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3410.4	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 - (1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-4139800000-2ba6d94253da0c4896bd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

276910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

313075

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (HMDB0257990)

MOL for HMDB0257990 ((1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol)

3D MOL for HMDB0257990 ((1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol)

3D SDF for HMDB0257990 ((1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol)

3D-SDF for HMDB0257990 ((1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol)

PDB for HMDB0257990 ((1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol)

3D PDB for HMDB0257990 ((1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol)

SMILES for HMDB0257990 ((1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol)

INCHI for HMDB0257990 ((1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol)

Structure for HMDB0257990 ((1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol)

3D Structure for HMDB0257990 ((1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra