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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:20:37 UTC

Update Date

2021-09-26 22:58:19 UTC

HMDB ID

HMDB0248173

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alnespirone

Description

Alnespirone belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. Based on a literature review a significant number of articles have been published on Alnespirone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alnespirone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alnespirone 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


  Mrv1652309112103202D          

 32 35  0  0  0  0            999 V2000
    1.1589   -1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -3.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -2.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -1.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423   -2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646   -2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8087   -3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -4.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -5.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -5.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -3.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -5.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -4.8137    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
  7  8  1  0  0  0  0
  8  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
 12 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
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
M  END

HMDB0248173
     RDKit          3D
Alnespirone
 70 73  0  0  0  0  0  0  0  0999 V2000
   -4.1045   -4.2238   -2.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151   -3.0673   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -2.5877   -1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -1.5095   -1.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -1.0051   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -2.0201   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -1.5444   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.2775    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.1345    0.6022 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.3121    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -0.8292    2.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -0.2198    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.7549    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    2.1144    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    2.7116    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684    1.5392    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673    0.3396    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    0.8578   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    1.0122   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.8470   -0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328   -0.5757   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    0.1988   -2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.6719   -1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3779    1.1289   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    1.6953   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0183    2.1530    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265    2.0432    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    1.4878    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    1.3632    2.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.7680    3.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.0373    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    0.4304    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357   -4.2174   -3.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -5.2091   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -4.0886   -3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -2.3050   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -3.4377   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8795   -3.4591   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -0.7504   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -0.0889   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -2.2237    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -3.0102   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -1.3579   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -2.3585    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -0.4659    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    0.5431    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -1.2294    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.1173    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459    2.0204    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    2.7463    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6361    3.4702    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    3.2126   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923    1.3561    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7281    1.6986   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370   -0.5530    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512   -0.0018   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757   -0.1013   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    1.6634   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -1.1456   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -0.3233   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    1.1084   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3348    1.7752   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0051    2.6016    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898    2.3968    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    1.9472    4.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
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 13 18  1  0
 18 19  1  0
 19 20  2  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 25 26  1  0
 26 27  2  0
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 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 19  9  1  0
 32 21  1  0
 17 13  1  0
 31 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
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 25 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
M  END


  Mrv1652309112103202D          

 32 35  0  0  0  0            999 V2000
    1.1589   -1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -3.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -2.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -1.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423   -2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646   -2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8087   -3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -4.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -5.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -5.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1913   -4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -3.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -5.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248173

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COC2=C(C1)C(OC)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3

> <INCHI_KEY>
DLLULNTXJPATBC-UHFFFAOYSA-N

> <FORMULA>
C26H38N2O4

> <MOLECULAR_WEIGHT>
442.6

> <EXACT_MASS>
442.283157712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.207809301527114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{4-[(5-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)(propyl)amino]butyl}-8-azaspiro[4.5]decane-7,9-dione

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
3.748582012999999

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.055968949440047

> <JCHEM_POLAR_SURFACE_AREA>
59.08000000000001

> <JCHEM_REFRACTIVITY>
124.99949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{4-[(5-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)(propyl)amino]butyl}-8-azaspiro[4.5]decane-7,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248173
     RDKit          3D
Alnespirone
 70 73  0  0  0  0  0  0  0  0999 V2000
   -4.1045   -4.2238   -2.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151   -3.0673   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -2.5877   -1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -1.5095   -1.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -1.0051   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -2.0201   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -1.5444   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.2775    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.1345    0.6022 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.3121    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -0.8292    2.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -0.2198    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.7549    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    2.1144    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    2.7116    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684    1.5392    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673    0.3396    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    0.8578   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    1.0122   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.8470   -0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328   -0.5757   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    0.1988   -2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.6719   -1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3779    1.1289   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    1.6953   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0183    2.1530    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265    2.0432    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    1.4878    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    1.3632    2.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.7680    3.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.0373    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    0.4304    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357   -4.2174   -3.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -5.2091   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -4.0886   -3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -2.3050   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -3.4377   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -2.3744   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -3.4591   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -0.7504   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -0.0889   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -2.2237    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -3.0102   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -1.3579   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -2.3585    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -0.4659    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    0.5431    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -1.2294    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.1173    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459    2.0204    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    2.7463    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6361    3.4702    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    3.2126   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923    1.3561    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7281    1.6986   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370   -0.5530    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512   -0.0018   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757   -0.1013   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    1.6634   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -1.1456   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -0.3233   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    1.1084   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3348    1.7752   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0051    2.6016    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898    2.3968    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    1.9472    4.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046    0.9970    4.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    2.7532    4.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    1.2766   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -0.0992    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  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
 13 18  1  0
 18 19  1  0
 19 20  2  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 19  9  1  0
 32 21  1  0
 17 13  1  0
 31 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  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       2.163  -3.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.180  -4.911   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.684  -6.366   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.196  -6.657   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.204  -5.493   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.716  -5.784   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.725  -4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.237  -4.911   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.245  -3.747   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.741  -2.292   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.757  -4.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.261  -5.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.386  -4.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.734  -5.185   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.443  -6.697   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.915  -6.888   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.253  -6.657   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.741  -6.366   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.733  -7.530   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.676  -7.530   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.163  -7.239   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.155  -8.403   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.659  -9.859   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.651 -11.023   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.861 -10.732   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.365  -9.277   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.357  -8.112   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.861  -6.657   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.147  -5.493   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.171 -10.150   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.180  -8.985   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   17   18                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   13   19                                                       
CONECT   19   18    9   20                                                  
CONECT   20   19                                                            
CONECT   21    4   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   24   32                                                       
CONECT   32   31   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0248173
HETATM    1  C1  UNL     1      -4.105  -4.224  -2.886  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.915  -3.067  -1.928  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.482  -2.588  -1.911  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.281  -1.510  -1.015  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.954  -1.005  -0.964  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.022  -2.020  -0.340  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.402  -1.544  -0.264  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.537  -0.277   0.561  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.946   0.134   0.602  1.00  0.00           N  
HETATM   10  C8  UNL     1       3.837  -0.312   1.615  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.349  -0.829   2.680  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.300  -0.220   1.524  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.789   0.755   0.504  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.941   2.114   1.142  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.144   2.712   0.473  1.00  0.00           C  
HETATM   16  C13 UNL     1       8.068   1.539   0.216  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.167   0.340   0.021  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.914   0.858  -0.718  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.473   1.012  -0.400  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.709   1.847  -0.947  1.00  0.00           O  
HETATM   21  C17 UNL     1      -3.333  -0.576  -0.907  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.692   0.199  -2.124  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.021   0.672  -1.948  1.00  0.00           O  
HETATM   24  C19 UNL     1      -5.378   1.129  -0.680  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.645   1.695  -0.488  1.00  0.00           C  
HETATM   26  C21 UNL     1      -7.018   2.153   0.756  1.00  0.00           C  
HETATM   27  C22 UNL     1      -6.126   2.043   1.802  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.863   1.488   1.650  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.948   1.363   2.674  1.00  0.00           O  
HETATM   30  C24 UNL     1      -4.147   1.768   3.996  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.512   1.037   0.397  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.141   0.430   0.220  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.136  -4.217  -3.294  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.930  -5.209  -2.401  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.422  -4.089  -3.759  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.645  -2.305  -2.207  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.174  -3.438  -0.917  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.115  -2.374  -2.955  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.879  -3.459  -1.575  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.532  -0.750  -1.958  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.880  -0.089  -0.352  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.330  -2.224   0.728  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.057  -3.010  -0.832  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.839  -1.358  -1.272  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.001  -2.358   0.185  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.153  -0.466   1.571  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.012   0.543   0.045  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.768  -1.229   1.337  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.665   0.117   2.520  1.00  0.00           H  
HETATM   50  H18 UNL     1       6.146   2.020   2.224  1.00  0.00           H  
HETATM   51  H19 UNL     1       5.026   2.746   0.953  1.00  0.00           H  
HETATM   52  H20 UNL     1       7.636   3.470   1.102  1.00  0.00           H  
HETATM   53  H21 UNL     1       6.823   3.213  -0.477  1.00  0.00           H  
HETATM   54  H22 UNL     1       8.692   1.356   1.111  1.00  0.00           H  
HETATM   55  H23 UNL     1       8.728   1.699  -0.662  1.00  0.00           H  
HETATM   56  H24 UNL     1       7.537  -0.553   0.605  1.00  0.00           H  
HETATM   57  H25 UNL     1       7.151  -0.002  -1.033  1.00  0.00           H  
HETATM   58  H26 UNL     1       5.076  -0.101  -1.293  1.00  0.00           H  
HETATM   59  H27 UNL     1       5.308   1.663  -1.351  1.00  0.00           H  
HETATM   60  H28 UNL     1      -4.261  -1.146  -0.599  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.617  -0.323  -3.077  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.054   1.108  -2.185  1.00  0.00           H  
HETATM   63  H31 UNL     1      -7.335   1.775  -1.316  1.00  0.00           H  
HETATM   64  H32 UNL     1      -8.005   2.602   0.934  1.00  0.00           H  
HETATM   65  H33 UNL     1      -6.390   2.397   2.805  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.127   1.947   4.437  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.705   0.997   4.540  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.666   2.753   4.082  1.00  0.00           H  
HETATM   69  H37 UNL     1      -2.488   1.277  -0.087  1.00  0.00           H  
HETATM   70  H38 UNL     1      -2.806  -0.099   1.111  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   21
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   19
CONECT   10   11   11   12
CONECT   12   13   48   49
CONECT   13   14   17   18
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   56   57
CONECT   18   19   58   59
CONECT   19   20   20
CONECT   21   22   32   60
CONECT   22   23   61   62
CONECT   23   24
CONECT   24   25   25   31
CONECT   25   26   63
CONECT   26   27   27   64
CONECT   27   28   65
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   66   67   68
CONECT   31   32
CONECT   32   69   70
END

HMDB0248173
     RDKit          3D
Alnespirone
 70 73  0  0  0  0  0  0  0  0999 V2000
   -4.1045   -4.2238   -2.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151   -3.0673   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -2.5877   -1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -1.5095   -1.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -1.0051   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -2.0201   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -1.5444   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.2775    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.1345    0.6022 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.3121    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -0.8292    2.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -0.2198    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.7549    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    2.1144    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    2.7116    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684    1.5392    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673    0.3396    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    0.8578   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    1.0122   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.8470   -0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328   -0.5757   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    0.1988   -2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.6719   -1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3779    1.1289   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    1.6953   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0183    2.1530    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265    2.0432    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    1.4878    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    1.3632    2.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.7680    3.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.0373    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    0.4304    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357   -4.2174   -3.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -5.2091   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -4.0886   -3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -2.3050   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -3.4377   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -2.3744   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -3.4591   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -0.7504   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -0.0889   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -2.2237    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -3.0102   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -1.3579   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -2.3585    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -0.4659    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    0.5431    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -1.2294    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.1173    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459    2.0204    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    2.7463    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6361    3.4702    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    3.2126   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923    1.3561    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7281    1.6986   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370   -0.5530    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512   -0.0018   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757   -0.1013   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    1.6634   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -1.1456   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -0.3233   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    1.1084   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3348    1.7752   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0051    2.6016    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898    2.3968    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    1.9472    4.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046    0.9970    4.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    2.7532    4.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    1.2766   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -0.0992    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  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
 13 18  1  0
 18 19  1  0
 19 20  2  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 19  9  1  0
 32 21  1  0
 17 13  1  0
 31 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈N₂O₄

Average Molecular Weight

442.6

Monoisotopic Molecular Weight

442.283157712

IUPAC Name

8-{4-[(5-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)(propyl)amino]butyl}-8-azaspiro[4.5]decane-7,9-dione

Traditional Name

8-{4-[(5-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)(propyl)amino]butyl}-8-azaspiro[4.5]decane-7,9-dione

CAS Registry Number

Not Available

SMILES

CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COC2=C(C1)C(OC)=CC=C2

InChI Identifier

InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3

InChI Key

DLLULNTXJPATBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecanedione
Azaspirodecane
Chromane
Benzopyran
1-benzopyran
Anisole
Piperidinedione
Alkyl aryl ether
Delta-lactam
Aralkylamine
Piperidinone
Carboxylic acid imide, n-substituted
Benzenoid
Piperidine
Carboxylic acid imide
Dicarboximide
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Lactam
Oxacycle
Carboxylic acid derivative
Azacycle
Ether
Carbonyl group
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
Organonitrogen compound
Organic oxygen 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)

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	4.43	ALOGPS
logP	3.75	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	9.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.08 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	125 m³·mol⁻¹	ChemAxon
Polarizability	51.21 Å³	ChemAxon
Number of Rings	4	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]+	208.974	30932474
DeepCCS	[M-H]-	206.616	30932474
DeepCCS	[M-2H]-	240.887	30932474
DeepCCS	[M+Na]+	216.699	30932474
AllCCS	[M+H]+	208.5	32859911
AllCCS	[M+H-H2O]+	206.6	32859911
AllCCS	[M+NH4]+	210.2	32859911
AllCCS	[M+Na]+	210.7	32859911
AllCCS	[M-H]-	198.0	32859911
AllCCS	[M+Na-2H]-	199.3	32859911
AllCCS	[M+HCOO]-	201.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alnespirone	CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COC2=C(C1)C(OC)=CC=C2	4417.1	Standard polar	33892256
Alnespirone	CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COC2=C(C1)C(OC)=CC=C2	3445.4	Standard non polar	33892256
Alnespirone	CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COC2=C(C1)C(OC)=CC=C2	3629.9	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 - Alnespirone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-5970300000-bc2621ea7f8b72ab3a38	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alnespirone 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 - Alnespirone 10V, Positive-QTOF	splash10-0006-0000900000-311179bab68a1ca90a14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alnespirone 20V, Positive-QTOF	splash10-0006-0021900000-be8a4c0658e5fda406e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alnespirone 40V, Positive-QTOF	splash10-03di-0921100000-a88d947af1239332e46a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alnespirone 10V, Negative-QTOF	splash10-0006-0000900000-c8e34ee6ffeeea0e48ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alnespirone 20V, Negative-QTOF	splash10-0006-0132900000-3d7dd5f04e05ef055422	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alnespirone 40V, Negative-QTOF	splash10-002g-1963000000-4b3dbe22180c06f0635e	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

108709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alnespirone

METLIN ID

Not Available

PubChem Compound

121852

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 Alnespirone (HMDB0248173)

MOL for HMDB0248173 (Alnespirone)

3D MOL for HMDB0248173 (Alnespirone)

3D SDF for HMDB0248173 (Alnespirone)

3D-SDF for HMDB0248173 (Alnespirone)

PDB for HMDB0248173 (Alnespirone)

3D PDB for HMDB0248173 (Alnespirone)

SMILES for HMDB0248173 (Alnespirone)

INCHI for HMDB0248173 (Alnespirone)

Structure for HMDB0248173 (Alnespirone)

3D Structure for HMDB0248173 (Alnespirone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra