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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:59:20 UTC

Update Date

2021-09-26 23:16:57 UTC

HMDB ID

HMDB0259422

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis-(tetramethyl hydroxypiperidinyl) sebacate

Description

Bis-(tetramethyl hydroxypiperidinyl) sebacate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Bis-(tetramethyl hydroxypiperidinyl) sebacate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis-(tetramethyl hydroxypiperidinyl) sebacate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis-(tetramethyl hydroxypiperidinyl) sebacate 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

  Mrv1652309112123592D          

 36 37  0  0  0  0            999 V2000
    1.6131   -5.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -8.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -7.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4732   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0121   -7.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994   -7.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.5555    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
  3  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END

HMDB0259422
     RDKit          3D
Bis-(tetramethyl hydroxypiperidinyl) sebacate
 88 89  0  0  0  0  0  0  0  0999 V2000
    8.1469    0.3945    2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530   -0.3809    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675   -1.3985    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302   -1.1529    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -0.4056   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629   -0.4842   -0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -0.9613   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -1.3173   -2.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -1.0228   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -0.5409    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.5416    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -1.8854    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -2.0881    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.5403    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.0780   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    0.4169   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    0.1508   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193   -0.2868    1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896    0.3615   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5918    0.0868    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160   -0.9096   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8069   -0.4181   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7306   -0.2892   -2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8851   -1.4840   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3025    0.8033   -0.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001    1.7324   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6914    1.3431    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1766    2.7942    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0706    0.6516    2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2101    1.4182    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    1.0702   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    1.3404   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8552    2.7675   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271    1.2501   -2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718    0.4324   -0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981   -0.3894   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412   -0.0122    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7909    0.2363    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0936    1.4775    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577   -0.9705    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4863   -1.5737    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1584   -2.3367    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8821   -2.1117   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -1.4596    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -0.7790   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -2.0837   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.3650   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    0.5293    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -1.0972    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.1813    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    0.2809   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -2.2550   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -2.6498    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -3.2070    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7151    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -2.0872   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -1.9427    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.4616    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.2137   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.4702   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -0.2157   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694   -0.2986    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -1.4279   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969   -1.7577    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8859   -1.2820   -2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7466    0.0874   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5467    0.4115   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4843   -1.6915   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5519   -1.1518    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4231   -2.4331   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7802    2.1232   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0774    2.8564    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3457    3.3861    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3138    3.2539    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1164   -0.4318    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3848    0.9952    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876    1.0288    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7654    1.8512    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    2.1282   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464    1.5028   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710    1.5971    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    3.4174   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7898    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343    3.2472    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353    1.3408   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6439    0.3093   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5903    2.1199   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4977   -1.0371   -1.3347 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  2  0
  7  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  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  5 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35  2  1  0
 30 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 36 88  1  0
M  END

  Mrv1652309112123592D          

 36 37  0  0  0  0            999 V2000
    1.6131   -5.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -8.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -7.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4732   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0121   -7.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994   -7.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.5555    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
  3  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259422

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC(CC(C)(C)N1O)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(O)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H52N2O6/c1-25(2)17-21(18-26(3,4)29(25)33)35-23(31)15-13-11-9-10-12-14-16-24(32)36-22-19-27(5,6)30(34)28(7,8)20-22/h21-22,33-34H,9-20H2,1-8H3

> <INCHI_KEY>
SXPLGYBFGPYAHS-UHFFFAOYSA-N

> <FORMULA>
C28H52N2O6

> <MOLECULAR_WEIGHT>
512.732

> <EXACT_MASS>
512.382537402

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.52738592439931

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
3.87314477

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.042537714746459

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.440477723419693

> <JCHEM_PKA_STRONGEST_BASIC>
3.181649558347239

> <JCHEM_POLAR_SURFACE_AREA>
99.54

> <JCHEM_REFRACTIVITY>
140.7512

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259422
     RDKit          3D
Bis-(tetramethyl hydroxypiperidinyl) sebacate
 88 89  0  0  0  0  0  0  0  0999 V2000
    8.1469    0.3945    2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530   -0.3809    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675   -1.3985    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302   -1.1529    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -0.4056   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629   -0.4842   -0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -0.9613   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -1.3173   -2.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -1.0228   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -0.5409    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.5416    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -1.8854    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -2.0881    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.5403    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.0780   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    0.4169   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    0.1508   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193   -0.2868    1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896    0.3615   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5918    0.0868    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160   -0.9096   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8069   -0.4181   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7306   -0.2892   -2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8851   -1.4840   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3025    0.8033   -0.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001    1.7324   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6914    1.3431    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1766    2.7942    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0706    0.6516    2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2101    1.4182    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    1.0702   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    1.3404   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8552    2.7675   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271    1.2501   -2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718    0.4324   -0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981   -0.3894   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412   -0.0122    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7909    0.2363    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0936    1.4775    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577   -0.9705    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4863   -1.5737    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1584   -2.3367    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8821   -2.1117   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -1.4596    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -0.7790   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -2.0837   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.3650   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    0.5293    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -1.0972    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.1813    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    0.2809   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -2.2550   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -2.6498    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -3.2070    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7151    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -2.0872   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -1.9427    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.4616    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.2137   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.4702   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -0.2157   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694   -0.2986    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -1.4279   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969   -1.7577    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8859   -1.2820   -2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7466    0.0874   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5467    0.4115   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4843   -1.6915   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5519   -1.1518    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4231   -2.4331   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7802    2.1232   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0774    2.8564    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3457    3.3861    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3138    3.2539    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1164   -0.4318    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3848    0.9952    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876    1.0288    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7654    1.8512    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    2.1282   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464    1.5028   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710    1.5971    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    3.4174   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7898    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343    3.2472    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353    1.3408   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6439    0.3093   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5903    2.1199   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4977   -1.0371   -1.3347 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  2  0
  7  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  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  5 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35  2  1  0
 30 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 36 88  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.011 -10.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667 -12.320   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.851 -15.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.128 -13.914   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      21.339 -13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      25.340 -16.170   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.729 -18.300   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.283 -18.300   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      26.156 -13.324   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.879 -14.576   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.991 -10.370   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   36                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9   10                                             
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34   35                                             
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   28                                                            
CONECT   34   27                                                            
CONECT   35   27                                                            
CONECT   36    2                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0259422
HETATM    1  C1  UNL     1       8.147   0.395   2.073  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.653  -0.381   0.889  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.667  -1.398   1.434  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.530  -1.153   0.283  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.759  -0.406  -0.779  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.363  -0.484  -0.569  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.524  -0.961  -1.548  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.060  -1.317  -2.622  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.060  -1.023  -1.274  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.806  -0.541   0.107  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.334  -0.542   0.514  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.733  -1.885   0.462  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.676  -2.088   0.846  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.763  -1.540   0.016  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.748  -0.078  -0.190  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.015   0.417  -0.932  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.177   0.151  -0.077  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.019  -0.287   1.082  1.00  0.00           O  
HETATM   19  O4  UNL     1      -5.490   0.361  -0.483  1.00  0.00           O  
HETATM   20  C16 UNL     1      -6.592   0.087   0.394  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.516  -0.910  -0.177  1.00  0.00           C  
HETATM   22  C18 UNL     1      -8.807  -0.418  -0.701  1.00  0.00           C  
HETATM   23  C19 UNL     1      -8.731  -0.289  -2.231  1.00  0.00           C  
HETATM   24  C20 UNL     1      -9.885  -1.484  -0.453  1.00  0.00           C  
HETATM   25  N1  UNL     1      -9.303   0.803  -0.201  1.00  0.00           N  
HETATM   26  O5  UNL     1      -9.600   1.732  -1.135  1.00  0.00           O  
HETATM   27  C21 UNL     1      -8.691   1.343   0.953  1.00  0.00           C  
HETATM   28  C22 UNL     1      -9.177   2.794   1.098  1.00  0.00           C  
HETATM   29  C23 UNL     1      -9.071   0.652   2.240  1.00  0.00           C  
HETATM   30  C24 UNL     1      -7.210   1.418   0.734  1.00  0.00           C  
HETATM   31  C25 UNL     1       7.105   1.070  -0.757  1.00  0.00           C  
HETATM   32  C26 UNL     1       8.568   1.340  -0.800  1.00  0.00           C  
HETATM   33  C27 UNL     1       8.855   2.767  -0.351  1.00  0.00           C  
HETATM   34  C28 UNL     1       9.027   1.250  -2.260  1.00  0.00           C  
HETATM   35  N2  UNL     1       9.372   0.432  -0.051  1.00  0.00           N  
HETATM   36  O6  UNL     1      10.098  -0.389  -0.850  1.00  0.00           O  
HETATM   37  H1  UNL     1       7.141  -0.012   2.377  1.00  0.00           H  
HETATM   38  H2  UNL     1       8.791   0.236   2.984  1.00  0.00           H  
HETATM   39  H3  UNL     1       8.094   1.478   1.923  1.00  0.00           H  
HETATM   40  H4  UNL     1      10.158  -0.970   2.339  1.00  0.00           H  
HETATM   41  H5  UNL     1      10.486  -1.574   0.699  1.00  0.00           H  
HETATM   42  H6  UNL     1       9.158  -2.337   1.722  1.00  0.00           H  
HETATM   43  H7  UNL     1       7.882  -2.112  -0.181  1.00  0.00           H  
HETATM   44  H8  UNL     1       6.793  -1.460   1.056  1.00  0.00           H  
HETATM   45  H9  UNL     1       6.967  -0.779  -1.795  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.731  -2.084  -1.368  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.588  -0.365  -2.050  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.160   0.529   0.173  1.00  0.00           H  
HETATM   49  H13 UNL     1       3.408  -1.097   0.825  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.382  -0.181   1.606  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.861   0.281  -0.003  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.888  -2.255  -0.620  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.348  -2.650   1.025  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.865  -3.207   1.031  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.809  -1.715   1.941  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.689  -2.087  -0.994  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.744  -1.943   0.399  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.539   0.462   0.714  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.954   0.214  -0.957  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.890   1.470  -1.225  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.050  -0.216  -1.859  1.00  0.00           H  
HETATM   62  H26 UNL     1      -6.169  -0.299   1.349  1.00  0.00           H  
HETATM   63  H27 UNL     1      -6.974  -1.428  -1.025  1.00  0.00           H  
HETATM   64  H28 UNL     1      -7.697  -1.758   0.551  1.00  0.00           H  
HETATM   65  H29 UNL     1      -8.886  -1.282  -2.690  1.00  0.00           H  
HETATM   66  H30 UNL     1      -7.747   0.087  -2.558  1.00  0.00           H  
HETATM   67  H31 UNL     1      -9.547   0.411  -2.570  1.00  0.00           H  
HETATM   68  H32 UNL     1     -10.484  -1.692  -1.335  1.00  0.00           H  
HETATM   69  H33 UNL     1     -10.552  -1.152   0.392  1.00  0.00           H  
HETATM   70  H34 UNL     1      -9.423  -2.433  -0.112  1.00  0.00           H  
HETATM   71  H35 UNL     1      -8.780   2.123  -1.554  1.00  0.00           H  
HETATM   72  H36 UNL     1     -10.077   2.856   1.737  1.00  0.00           H  
HETATM   73  H37 UNL     1      -8.346   3.386   1.580  1.00  0.00           H  
HETATM   74  H38 UNL     1      -9.314   3.254   0.095  1.00  0.00           H  
HETATM   75  H39 UNL     1      -9.116  -0.432   2.175  1.00  0.00           H  
HETATM   76  H40 UNL     1      -8.385   0.995   3.025  1.00  0.00           H  
HETATM   77  H41 UNL     1     -10.088   1.029   2.519  1.00  0.00           H  
HETATM   78  H42 UNL     1      -6.765   1.851   1.675  1.00  0.00           H  
HETATM   79  H43 UNL     1      -7.034   2.128  -0.097  1.00  0.00           H  
HETATM   80  H44 UNL     1       6.646   1.503  -1.694  1.00  0.00           H  
HETATM   81  H45 UNL     1       6.571   1.597   0.074  1.00  0.00           H  
HETATM   82  H46 UNL     1       9.176   3.417  -1.189  1.00  0.00           H  
HETATM   83  H47 UNL     1       9.699   2.790   0.390  1.00  0.00           H  
HETATM   84  H48 UNL     1       7.934   3.247   0.061  1.00  0.00           H  
HETATM   85  H49 UNL     1      10.135   1.341  -2.290  1.00  0.00           H  
HETATM   86  H50 UNL     1       8.644   0.309  -2.677  1.00  0.00           H  
HETATM   87  H51 UNL     1       8.590   2.120  -2.781  1.00  0.00           H  
HETATM   88  H52 UNL     1       9.498  -1.037  -1.335  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   35
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5    6   31   45
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   30   62
CONECT   21   22   63   64
CONECT   22   23   24   25
CONECT   23   65   66   67
CONECT   24   68   69   70
CONECT   25   26   27
CONECT   26   71
CONECT   27   28   29   30
CONECT   28   72   73   74
CONECT   29   75   76   77
CONECT   30   78   79
CONECT   31   32   80   81
CONECT   32   33   34   35
CONECT   33   82   83   84
CONECT   34   85   86   87
CONECT   35   36
CONECT   36   88
END

HMDB0259422
     RDKit          3D
Bis-(tetramethyl hydroxypiperidinyl) sebacate
 88 89  0  0  0  0  0  0  0  0999 V2000
    8.1469    0.3945    2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530   -0.3809    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675   -1.3985    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302   -1.1529    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -0.4056   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629   -0.4842   -0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -0.9613   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -1.3173   -2.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -1.0228   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -0.5409    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.5416    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -1.8854    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -2.0881    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.5403    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.0780   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    0.4169   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    0.1508   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193   -0.2868    1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896    0.3615   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5918    0.0868    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160   -0.9096   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8069   -0.4181   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7306   -0.2892   -2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8851   -1.4840   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3025    0.8033   -0.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001    1.7324   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6914    1.3431    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1766    2.7942    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0706    0.6516    2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2101    1.4182    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    1.0702   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    1.3404   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8552    2.7675   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271    1.2501   -2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718    0.4324   -0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981   -0.3894   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412   -0.0122    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7909    0.2363    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0936    1.4775    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577   -0.9705    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4863   -1.5737    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1584   -2.3367    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8821   -2.1117   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -1.4596    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -0.7790   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -2.0837   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.3650   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    0.5293    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -1.0972    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.1813    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    0.2809   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -2.2550   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -2.6498    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -3.2070    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7151    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -2.0872   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -1.9427    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.4616    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.2137   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.4702   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -0.2157   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694   -0.2986    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -1.4279   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969   -1.7577    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8859   -1.2820   -2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7466    0.0874   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5467    0.4115   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4843   -1.6915   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5519   -1.1518    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4231   -2.4331   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7802    2.1232   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0774    2.8564    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3457    3.3861    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3138    3.2539    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1164   -0.4318    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3848    0.9952    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876    1.0288    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7654    1.8512    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    2.1282   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464    1.5028   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710    1.5971    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    3.4174   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7898    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343    3.2472    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353    1.3408   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6439    0.3093   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5903    2.1199   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4977   -1.0371   -1.3347 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis-(tetramethyl hydroxypiperidinyl) sebacic acid	Generator
Bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) decanedioic acid	HMDB
Bis(1-hydroxy-2,2,6,6-tetramethyl-4-piperidinyl)decandioate	HMDB
Bis(1-hydroxy-2,2,6,6-tetramethyl-4-piperidinyl)decanedioate di-hydrochloride	HMDB

Chemical Formula

C₂₈H₅₂N₂O₆

Average Molecular Weight

512.732

Monoisotopic Molecular Weight

512.382537402

IUPAC Name

bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate

Traditional Name

bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate

CAS Registry Number

Not Available

SMILES

CC1(C)CC(CC(C)(C)N1O)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(O)C(C)(C)C1

InChI Identifier

InChI=1S/C28H52N2O6/c1-25(2)17-21(18-26(3,4)29(25)33)35-23(31)15-13-11-9-10-12-14-16-24(32)36-22-19-27(5,6)30(34)28(7,8)20-22/h21-22,33-34H,9-20H2,1-8H3

InChI Key

SXPLGYBFGPYAHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Piperidine
Carboxylic acid ester
Azacycle
N-organohydroxylamine
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	5.27	ALOGPS
logP	3.87	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.54 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	140.75 m³·mol⁻¹	ChemAxon
Polarizability	60.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.898	30932474
DeepCCS	[M-H]-	225.54	30932474
DeepCCS	[M-2H]-	258.628	30932474
DeepCCS	[M+Na]+	233.991	30932474
AllCCS	[M+H]+	229.9	32859911
AllCCS	[M+H-H2O]+	228.6	32859911
AllCCS	[M+NH4]+	231.1	32859911
AllCCS	[M+Na]+	231.4	32859911
AllCCS	[M-H]-	214.2	32859911
AllCCS	[M+Na-2H]-	217.6	32859911
AllCCS	[M+HCOO]-	221.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis-(tetramethyl hydroxypiperidinyl) sebacate	CC1(C)CC(CC(C)(C)N1O)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(O)C(C)(C)C1	3386.9	Standard polar	33892256
Bis-(tetramethyl hydroxypiperidinyl) sebacate	CC1(C)CC(CC(C)(C)N1O)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(O)C(C)(C)C1	3083.8	Standard non polar	33892256
Bis-(tetramethyl hydroxypiperidinyl) sebacate	CC1(C)CC(CC(C)(C)N1O)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(O)C(C)(C)C1	3402.1	Semi standard non polar	33892256

Spectra

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

9447249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11272241

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 Bis-(tetramethyl hydroxypiperidinyl) sebacate (HMDB0259422)

MOL for HMDB0259422 (Bis-(tetramethyl hydroxypiperidinyl) sebacate)

3D MOL for HMDB0259422 (Bis-(tetramethyl hydroxypiperidinyl) sebacate)

3D SDF for HMDB0259422 (Bis-(tetramethyl hydroxypiperidinyl) sebacate)

3D-SDF for HMDB0259422 (Bis-(tetramethyl hydroxypiperidinyl) sebacate)

PDB for HMDB0259422 (Bis-(tetramethyl hydroxypiperidinyl) sebacate)

3D PDB for HMDB0259422 (Bis-(tetramethyl hydroxypiperidinyl) sebacate)

SMILES for HMDB0259422 (Bis-(tetramethyl hydroxypiperidinyl) sebacate)

INCHI for HMDB0259422 (Bis-(tetramethyl hydroxypiperidinyl) sebacate)

Structure for HMDB0259422 (Bis-(tetramethyl hydroxypiperidinyl) sebacate)

3D Structure for HMDB0259422 (Bis-(tetramethyl hydroxypiperidinyl) sebacate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized