Hmdb loader
Survey

Showing metabocard for 8-Azaspiro[4.5]decane-7,9-dione (HMDB0245995)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:02:22 UTC
Update Date2021-09-26 22:54:47 UTC
HMDB IDHMDB0245995
Secondary Accession NumbersNone
Metabolite Identification
Common Name8-Azaspiro[4.5]decane-7,9-dione
Description8-Azaspiro[4.5]decane-7,9-dione, also known as 3,3-tetramethyleneglutarimide, 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 very few articles have been published on 8-Azaspiro[4.5]decane-7,9-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-azaspiro[4.5]decane-7,9-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Azaspiro[4.5]decane-7,9-dione 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245995 (8-Azaspiro[4.5]decane-7,9-dione)


  Mrv1572004221606532D          

 12 13  0  0  0  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0245995 (8-Azaspiro[4.5]decane-7,9-dione)

HMDB0245995
     RDKit          3D
8-Azaspiro[4.5]decane-7,9-dione
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.4577   -1.6227    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -0.8719    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -1.4543    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -0.3456   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    0.1752    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526    0.6844    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -0.5305   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -0.8928   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.7383   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.3487   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    2.7314   -0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407    0.5295    0.2921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -2.1117    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -2.0909   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9726    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.6516    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    0.9242    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    1.5217    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.3242    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -0.3147   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -0.4251   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -1.9981   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    1.5316   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    0.2932   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    3.1833    0.8231 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  1  0
 10 12  2  0
 12  2  1  0
  8  4  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0245995 (8-Azaspiro[4.5]decane-7,9-dione)


  Mrv1572004221606532D          

 12 13  0  0  0  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245995

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC(=O)CC2(CCCC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c11-7-5-9(3-1-2-4-9)6-8(12)10-7/h1-6H2,(H,10,11,12)

> <INCHI_KEY>
YRTHJMQKDCXPAY-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.208

> <EXACT_MASS>
167.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.38941658684014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-8-azaspiro[4.5]dec-8-en-7-one

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.8310755519999999

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.537456745580321

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3976634365685894

> <JCHEM_POLAR_SURFACE_AREA>
49.660000000000004

> <JCHEM_REFRACTIVITY>
43.6276

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azaspirodecanedione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245995 (8-Azaspiro[4.5]decane-7,9-dione)

HMDB0245995
     RDKit          3D
8-Azaspiro[4.5]decane-7,9-dione
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.4577   -1.6227    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -0.8719    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -1.4543    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -0.3456   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    0.1752    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526    0.6844    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -0.5305   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -0.8928   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.7383   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.3487   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    2.7314   -0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407    0.5295    0.2921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -2.1117    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -2.0909   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9726    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.6516    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    0.9242    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    1.5217    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.3242    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -0.3147   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -0.4251   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -1.9981   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    1.5316   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    0.2932   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    3.1833    0.8231 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  1  0
 10 12  2  0
 12  2  1  0
  8  4  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
M  END
Download

PDB for HMDB0245995 (8-Azaspiro[4.5]decane-7,9-dione)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.450   0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10   11                                                  
CONECT    8    6   10   12                                                  
CONECT    9    3    4    5    6                                             
CONECT   10    7    8                                                       
CONECT   11    7                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
Download

3D PDB for HMDB0245995 (8-Azaspiro[4.5]decane-7,9-dione)

COMPND    HMDB0245995
HETATM    1  O1  UNL     1       3.458  -1.623   0.017  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.453  -0.872   0.107  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.064  -1.454   0.018  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.047  -0.346  -0.155  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.472   0.175   1.155  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.853   0.684   0.727  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.364  -0.531  -0.020  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.168  -0.893  -0.875  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.658   0.738  -0.980  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.784   1.349  -0.224  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.898   2.731  -0.087  1.00  0.00           O  
HETATM   12  N1  UNL     1       2.641   0.529   0.292  1.00  0.00           N  
HETATM   13  H1  UNL     1       0.847  -2.112   0.875  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.032  -2.091  -0.892  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.137   0.973   1.594  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.673  -0.652   1.867  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.468   0.924   1.605  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.770   1.522   0.006  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.543  -1.324   0.752  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.265  -0.315  -0.621  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.292  -0.425  -1.864  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.121  -1.998  -0.935  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.055   1.532  -1.269  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.070   0.293  -1.916  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.955   3.183   0.823  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   13   14
CONECT    4    5    8    9
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8   21   22
CONECT    9   10   23   24
CONECT   10   11   12   12
CONECT   11   25
END
Download

SMILES for HMDB0245995 (8-Azaspiro[4.5]decane-7,9-dione)

OC1=NC(=O)CC2(CCCC2)C1
Download

INCHI for HMDB0245995 (8-Azaspiro[4.5]decane-7,9-dione)

InChI=1S/C9H13NO2/c11-7-5-9(3-1-2-4-9)6-8(12)10-7/h1-6H2,(H,10,11,12)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3,3-TetramethyleneglutarimideHMDB
Chemical FormulaC9H13NO2
Average Molecular Weight167.208
Monoisotopic Molecular Weight167.094628663
IUPAC Name9-hydroxy-8-azaspiro[4.5]dec-8-en-7-one
Traditional Nameazaspirodecanedione
CAS Registry NumberNot Available
SMILES
OC1=NC(=O)CC2(CCCC2)C1
InChI Identifier
InChI=1S/C9H13NO2/c11-7-5-9(3-1-2-4-9)6-8(12)10-7/h1-6H2,(H,10,11,12)
InChI KeyYRTHJMQKDCXPAY-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzaspirodecane derivatives
Sub ClassNot Available
Direct ParentAzaspirodecane derivatives
Alternative Parents
Substituents
  • Azaspirodecanedione
  • Azaspirodecane
  • Piperidinedione
  • Delta-lactam
  • Piperidinone
  • Piperidine
  • Carboxylic acid imide
  • Dicarboximide
  • Carboxylic acid imide, n-unsubstituted
  • Lactam
  • Carboxylic acid derivative
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP0.9ALOGPS
logP0.83ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.54ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.63 m³·mol⁻¹ChemAxon
Polarizability17.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.55230932474
DeepCCS[M-H]-136.04730932474
DeepCCS[M-2H]-171.72230932474
DeepCCS[M+Na]+146.70830932474
AllCCS[M+H]+137.032859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+141.132859911
AllCCS[M+Na]+142.232859911
AllCCS[M-H]-136.232859911
AllCCS[M+Na-2H]-136.932859911
AllCCS[M+HCOO]-137.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-Azaspiro[4.5]decane-7,9-dioneOC1=NC(=O)CC2(CCCC2)C12599.0Standard polar33892256
8-Azaspiro[4.5]decane-7,9-dioneOC1=NC(=O)CC2(CCCC2)C11532.5Standard non polar33892256
8-Azaspiro[4.5]decane-7,9-dioneOC1=NC(=O)CC2(CCCC2)C11548.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione GC-MS (Non-derivatized) - 70eV, Positivesplash10-00nk-9300000000-1e548acfcf810c9209d02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione 10V, Positive-QTOFsplash10-014i-0900000000-863e548c0a0b739a0b832016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione 20V, Positive-QTOFsplash10-014i-3900000000-78c559f48c0b0ff8e2a02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione 40V, Positive-QTOFsplash10-052f-9100000000-4c3b044e3396b1a591b02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione 10V, Negative-QTOFsplash10-014i-0900000000-826802760b98c97aef642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione 20V, Negative-QTOFsplash10-014i-0900000000-95e89d5e07e6e6a2eab32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione 40V, Negative-QTOFsplash10-0006-9200000000-68a638278bf554df3c1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione 10V, Positive-QTOFsplash10-014i-0900000000-6201047d787c867aa6062021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione 20V, Positive-QTOFsplash10-014i-6900000000-4491c502d2453b8c6f1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione 40V, Positive-QTOFsplash10-0059-9300000000-249bd2184fdabdafb2222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione 10V, Negative-QTOFsplash10-014i-0900000000-104aad9eca02be4778f82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione 20V, Negative-QTOFsplash10-014i-4900000000-d67468e68eff1d5be1de2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaspiro[4.5]decane-7,9-dione 40V, Negative-QTOFsplash10-0006-9400000000-6775899dd2c51ac200a82021-10-12Wishart LabView Spectrum
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 ID120592
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136843
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 ]