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Showing metabocard for Kaspar (HMDB0249965)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:55:51 UTC
Update Date2021-09-26 23:01:08 UTC
HMDB IDHMDB0249965
Secondary Accession NumbersNone
Metabolite Identification
Common NameKaspar
DescriptionKaspar 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 a significant number of articles have been published on Kaspar. 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249965 (Kaspar)

  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
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249965 (Kaspar)

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
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   -5.6673    1.6298   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2977    1.7623    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    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
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  5  6  1  0
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  7  8  1  0
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  9 10  1  0
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 10 12  1  0
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 12  2  1  0
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 30 21  1  0
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 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
Download

3D SDF for HMDB0249965 (Kaspar)

  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
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    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
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  9 10  1  0  0  0  0
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  4 12  1  0  0  0  0
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 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

$$$$
Download

3D-SDF for HMDB0249965 (Kaspar)

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
Download

PDB for HMDB0249965 (Kaspar)

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
Download

3D PDB for HMDB0249965 (Kaspar)

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
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SMILES for HMDB0249965 (Kaspar)

O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC2=CC=CC=C2C=C1
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INCHI for HMDB0249965 (Kaspar)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
8-(4-(4-(2-Quinolinyl)-1-piperazinyl)butyl)-8-azaspiro(4.5)decane-7,9-dioneHMDB
Chemical FormulaC26H34N4O2
Average Molecular Weight434.584
Monoisotopic Molecular Weight434.268176351
IUPAC Name8-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
Traditional Name8-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
CAS Registry NumberNot 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 KeyTWQHGBJNKVFWIU-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPyridinylpiperazines
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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8541087
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkKaspar
METLIN IDNot Available
PubChem Compound10365638
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]