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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:55:51 UTC

Update Date

2021-09-26 23:01:08 UTC

HMDB ID

HMDB0249965

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaspar

Description

8-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. Based on a literature review very few articles have been published on 8-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Kaspar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Kaspar 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


  Mrv1652309112108562D          

 32 36  0  0  0  0            999 V2000
   -7.7359    2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1839    1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 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
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
M  END

HMDB0249965
     RDKit          3D
Kaspar
 66 70  0  0  0  0  0  0  0  0999 V2000
   -3.5137   -1.8315    2.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -1.3004    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886   -1.3346    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -0.4579   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4330   -0.8886   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1454    0.4266   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5669    1.2728    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    0.9683    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -0.5645   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -0.1991   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    0.5535   -1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -0.6966    0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -0.5924    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    0.6736    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.7626    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.7478    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -0.3587   -0.7162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -1.5735   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -1.4774    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.6949   -0.8591 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -0.1022   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    0.7612   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953    1.3060   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688    0.9851    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    1.5287    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760    1.2072    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190    0.3340    2.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -0.1940    2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142    0.1154    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -0.3988    0.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -0.6336   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.0318   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323   -2.3720    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859   -0.9148    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4955   -1.4657   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209   -1.4306    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8236    0.8519   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2475    0.3305   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9079    0.8666    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7977    2.3485    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    1.6298   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    1.1452    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885    0.1520   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -1.6057   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230   -0.6252   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.4468    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    1.5693    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    0.7909    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    1.7623    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    0.0040    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.6410   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    1.0068    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -2.1037    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   -2.2790   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -2.5188    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -0.9894    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    1.0172   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    1.9863   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662    2.2129   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    1.6543    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0028    0.1073    3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142   -0.8676    2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -0.0552   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -1.6539   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    1.1241   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -0.2482   -2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  1  0
 12  2  1  0
 32 17  1  0
  8  4  1  0
 30 21  1  0
 29 24  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
M  END


  Mrv1652309112108562D          

 32 36  0  0  0  0            999 V2000
   -7.7359    2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1839    1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 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
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249965

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34N4O2/c31-24-19-26(11-3-4-12-26)20-25(32)30(24)14-6-5-13-28-15-17-29(18-16-28)23-10-9-21-7-1-2-8-22(21)27-23/h1-2,7-10H,3-6,11-20H2

> <INCHI_KEY>
TWQHGBJNKVFWIU-UHFFFAOYSA-N

> <FORMULA>
C26H34N4O2

> <MOLECULAR_WEIGHT>
434.584

> <EXACT_MASS>
434.268176351

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.94532623949796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.773569719

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.017550090710285

> <JCHEM_POLAR_SURFACE_AREA>
56.75000000000001

> <JCHEM_REFRACTIVITY>
126.51510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249965
     RDKit          3D
Kaspar
 66 70  0  0  0  0  0  0  0  0999 V2000
   -3.5137   -1.8315    2.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -1.3004    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886   -1.3346    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -0.4579   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4330   -0.8886   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1454    0.4266   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5669    1.2728    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    0.9683    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -0.5645   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -0.1991   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    0.5535   -1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -0.6966    0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -0.5924    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    0.6736    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.7626    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.7478    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -0.3587   -0.7162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -1.5735   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -1.4774    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.6949   -0.8591 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -0.1022   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    0.7612   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953    1.3060   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688    0.9851    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    1.5287    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760    1.2072    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190    0.3340    2.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -0.1940    2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142    0.1154    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -0.3988    0.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -0.6336   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.0318   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323   -2.3720    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859   -0.9148    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4955   -1.4657   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209   -1.4306    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8236    0.8519   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2475    0.3305   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9079    0.8666    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7977    2.3485    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    1.6298   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    1.1452    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885    0.1520   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -1.6057   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230   -0.6252   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.4468    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    1.5693    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    0.7909    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    1.7623    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    0.0040    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.6410   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    1.0068    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -2.1037    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   -2.2790   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -2.5188    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -0.9894    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    1.0172   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    1.9863   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662    2.2129   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    1.6543    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0028    0.1073    3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142   -0.8676    2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -0.0552   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -1.6539   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    1.1241   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -0.2482   -2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  1  0
 12  2  1  0
 32 17  1  0
  8  4  1  0
 30 21  1  0
 29 24  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  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     -14.440   4.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.670   5.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.164   5.382   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.410   3.224   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -9.336   2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   12                                             
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   23                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0249965
HETATM    1  O1  UNL     1      -3.514  -1.832   2.232  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.003  -1.300   1.213  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.489  -1.335   1.084  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.016  -0.458  -0.006  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.433  -0.889  -0.322  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.145   0.427  -0.561  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.567   1.273   0.563  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.088   0.968   0.445  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.221  -0.564  -1.275  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.797  -0.199  -0.941  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.117   0.554  -1.687  1.00  0.00           O  
HETATM   12  N1  UNL     1      -3.177  -0.697   0.232  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.736  -0.592   0.426  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.355   0.674   1.114  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.120   0.763   1.332  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.978   0.748   0.145  1.00  0.00           C  
HETATM   17  N2  UNL     1       1.003  -0.359  -0.716  1.00  0.00           N  
HETATM   18  C14 UNL     1       1.569  -1.574  -0.247  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.014  -1.477   0.193  1.00  0.00           C  
HETATM   20  N3  UNL     1       3.694  -0.695  -0.859  1.00  0.00           N  
HETATM   21  C16 UNL     1       4.941  -0.102  -0.531  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.569   0.761  -1.391  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.795   1.306  -1.017  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.369   0.985   0.193  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.601   1.529   0.574  1.00  0.00           C  
HETATM   26  C21 UNL     1       9.176   1.207   1.785  1.00  0.00           C  
HETATM   27  C22 UNL     1       8.519   0.334   2.631  1.00  0.00           C  
HETATM   28  C23 UNL     1       7.307  -0.194   2.244  1.00  0.00           C  
HETATM   29  C24 UNL     1       6.714   0.115   1.035  1.00  0.00           C  
HETATM   30  N4  UNL     1       5.539  -0.399   0.663  1.00  0.00           N  
HETATM   31  C25 UNL     1       3.002  -0.634  -2.103  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.645   0.032  -1.966  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.832  -2.372   1.044  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.886  -0.915   2.056  1.00  0.00           H  
HETATM   35  H3  UNL     1      -7.496  -1.466  -1.272  1.00  0.00           H  
HETATM   36  H4  UNL     1      -7.921  -1.431   0.500  1.00  0.00           H  
HETATM   37  H5  UNL     1      -7.824   0.852  -1.529  1.00  0.00           H  
HETATM   38  H6  UNL     1      -9.248   0.331  -0.483  1.00  0.00           H  
HETATM   39  H7  UNL     1      -7.908   0.867   1.523  1.00  0.00           H  
HETATM   40  H8  UNL     1      -7.798   2.348   0.426  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.667   1.630  -0.364  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.559   1.145   1.421  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.588   0.152  -2.016  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.224  -1.606  -1.614  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.223  -0.625  -0.571  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.341  -1.447   1.008  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.723   1.569   0.519  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.875   0.791   2.096  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.298   1.762   1.846  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.370   0.004   2.107  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.672   1.641  -0.491  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.057   1.007   0.386  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.950  -2.104   0.505  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.586  -2.279  -1.132  1.00  0.00           H  
HETATM   55  H23 UNL     1       3.413  -2.519   0.181  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.076  -0.989   1.166  1.00  0.00           H  
HETATM   57  H25 UNL     1       5.120   1.017  -2.339  1.00  0.00           H  
HETATM   58  H26 UNL     1       7.289   1.986  -1.696  1.00  0.00           H  
HETATM   59  H27 UNL     1       9.066   2.213  -0.143  1.00  0.00           H  
HETATM   60  H28 UNL     1      10.137   1.654   2.041  1.00  0.00           H  
HETATM   61  H29 UNL     1       9.003   0.107   3.571  1.00  0.00           H  
HETATM   62  H30 UNL     1       6.814  -0.868   2.912  1.00  0.00           H  
HETATM   63  H31 UNL     1       3.580  -0.055  -2.834  1.00  0.00           H  
HETATM   64  H32 UNL     1       2.899  -1.654  -2.558  1.00  0.00           H  
HETATM   65  H33 UNL     1       1.826   1.124  -2.032  1.00  0.00           H  
HETATM   66  H34 UNL     1       1.058  -0.248  -2.858  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   33   34
CONECT    4    5    8    9
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8   41   42
CONECT    9   10   43   44
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   32
CONECT   18   19   53   54
CONECT   19   20   55   56
CONECT   20   21   31
CONECT   21   22   22   30
CONECT   22   23   57
CONECT   23   24   24   58
CONECT   24   25   29
CONECT   25   26   26   59
CONECT   26   27   60
CONECT   27   28   28   61
CONECT   28   29   62
CONECT   29   30   30
CONECT   31   32   63   64
CONECT   32   65   66
END

HMDB0249965
     RDKit          3D
Kaspar
 66 70  0  0  0  0  0  0  0  0999 V2000
   -3.5137   -1.8315    2.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -1.3004    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886   -1.3346    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -0.4579   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4330   -0.8886   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1454    0.4266   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5669    1.2728    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    0.9683    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -0.5645   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -0.1991   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    0.5535   -1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -0.6966    0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -0.5924    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    0.6736    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.7626    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.7478    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -0.3587   -0.7162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -1.5735   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -1.4774    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.6949   -0.8591 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -0.1022   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    0.7612   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953    1.3060   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688    0.9851    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    1.5287    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760    1.2072    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190    0.3340    2.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -0.1940    2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142    0.1154    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -0.3988    0.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -0.6336   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.0318   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323   -2.3720    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859   -0.9148    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4955   -1.4657   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209   -1.4306    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8236    0.8519   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2475    0.3305   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9079    0.8666    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7977    2.3485    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    1.6298   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    1.1452    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885    0.1520   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -1.6057   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230   -0.6252   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.4468    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    1.5693    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    0.7909    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    1.7623    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    0.0040    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.6410   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    1.0068    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -2.1037    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   -2.2790   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -2.5188    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -0.9894    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    1.0172   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    1.9863   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662    2.2129   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    1.6543    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0028    0.1073    3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142   -0.8676    2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -0.0552   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -1.6539   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    1.1241   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -0.2482   -2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  1  0
 12  2  1  0
 32 17  1  0
  8  4  1  0
 30 21  1  0
 29 24  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-(4-(4-(2-Quinolinyl)-1-piperazinyl)butyl)-8-azaspiro(4.5)decane-7,9-dione	MeSH

Chemical Formula

C₂₆H₃₄N₄O₂

Average Molecular Weight

434.584

Monoisotopic Molecular Weight

434.268176351

IUPAC Name

8-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione

Traditional Name

8-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione

CAS Registry Number

Not Available

SMILES

O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C26H34N4O2/c31-24-19-26(11-3-4-12-26)20-25(32)30(24)14-6-5-13-28-15-17-29(18-16-28)23-10-9-21-7-1-2-8-22(21)27-23/h1-2,7-10H,3-6,11-20H2

InChI Key

TWQHGBJNKVFWIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

Azaspirodecanedione
Pyridinylpiperazine
N-arylpiperazine
Aminoquinoline
Azaspirodecane
Quinoline
Piperidinedione
Dialkylarylamine
Aminopyridine
Delta-lactam
Piperidinone
N-alkylpiperazine
Carboxylic acid imide, n-substituted
Piperidine
Imidolactam
Pyridine
Benzenoid
Dicarboximide
Heteroaromatic compound
Carboxylic acid imide
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Lactam
Azacycle
Carboxylic acid derivative
Organooxygen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.25	ALOGPS
logP	3.77	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.52 m³·mol⁻¹	ChemAxon
Polarizability	50.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	200.076	30932474
DeepCCS	[M-H]-	197.718	30932474
DeepCCS	[M-2H]-	231.864	30932474
DeepCCS	[M+Na]+	207.199	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaspar	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC2=CC=CC=C2C=C1	4129.0	Standard polar	33892256
Kaspar	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC2=CC=CC=C2C=C1	3736.7	Standard non polar	33892256
Kaspar	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC2=CC=CC=C2C=C1	3982.3	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 - Kaspar GC-MS (Non-derivatized) - 70eV, Positive	splash10-057j-5980100000-a72b63a84f26be083eec	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaspar GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaspar 10V, Positive-QTOF	splash10-000i-0010900000-97346bcb77dec7650b67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaspar 20V, Positive-QTOF	splash10-000i-0033900000-670c8805b14255e661bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaspar 40V, Positive-QTOF	splash10-00yi-3942200000-cda84457d4bec78048d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaspar 10V, Negative-QTOF	splash10-053r-0000900000-fc3222264ad4e973d928	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaspar 20V, Negative-QTOF	splash10-05o0-0041900000-f29b226a7e57c0fa8a73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaspar 40V, Negative-QTOF	splash10-03di-0559300000-811e38b343fa5535af14	2021-10-12	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

8541087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10365638

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 Kaspar (HMDB0249965)

MOL for HMDB0249965 (Kaspar)

3D MOL for HMDB0249965 (Kaspar)

3D SDF for HMDB0249965 (Kaspar)

3D-SDF for HMDB0249965 (Kaspar)

PDB for HMDB0249965 (Kaspar)

3D PDB for HMDB0249965 (Kaspar)

SMILES for HMDB0249965 (Kaspar)

INCHI for HMDB0249965 (Kaspar)

Structure for HMDB0249965 (Kaspar)

3D Structure for HMDB0249965 (Kaspar)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra