Hmdb loader

Showing metabocard for 2-Azaspiro[4.5]decan-3-one (HMDB0247166)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:10:47 UTC
Update Date2021-09-26 22:56:40 UTC
HMDB IDHMDB0247166
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Azaspiro[4.5]decan-3-one
Description2-azaspiro[4.5]dec-2-en-3-ol 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 2-azaspiro[4.5]dec-2-en-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-azaspiro[4.5]decan-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Azaspiro[4.5]decan-3-one 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 HMDB0247166 (2-Azaspiro[4.5]decan-3-one)


  Mrv1652306031608182D          

 11 12  0  0  0  0            999 V2000
    2.9195    0.4125    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
    2.5070   -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
    1.6820   -0.3020    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
    0.0000    0.8250    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
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    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
  5  3  1  0  0  0  0
  8  6  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
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247166 (2-Azaspiro[4.5]decan-3-one)

HMDB0247166
     RDKit          3D
2-Azaspiro[4.5]decan-3-one
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.8663    0.7693    0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    0.2826    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.1194   -0.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -0.5651   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -0.1227   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436    1.1368   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    0.8802   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.1349   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -0.7361    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.2767    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    0.1562    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    0.2212    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -1.6692   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -0.0389   -2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    1.6387    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    1.8335   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    1.8749   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    0.3567   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    0.9047    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -0.4757   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599   -1.6204    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -0.2149    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -1.8014   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -1.9544    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.7049    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    1.1101    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  5 11  1  0
 11  2  1  0
 10  5  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
M  END
Download

3D SDF for HMDB0247166 (2-Azaspiro[4.5]decan-3-one)


  Mrv1652306031608182D          

 11 12  0  0  0  0            999 V2000
    2.9195    0.4125    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
    2.5070   -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
    1.6820   -0.3020    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
    0.0000    0.8250    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
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    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
  5  3  1  0  0  0  0
  8  6  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
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247166

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NCC2(C1)CCCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)

> <INCHI_KEY>
JAWPQJDOQPSNIQ-UHFFFAOYSA-N

> <FORMULA>
C9H15NO

> <MOLECULAR_WEIGHT>
153.225

> <EXACT_MASS>
153.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.341029872088892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-azaspiro[4.5]dec-2-en-3-ol

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.2288445456747177

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646601632079744

> <JCHEM_PKA_STRONGEST_BASIC>
6.721665468066923

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
43.6501

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-azaspiro[4.5]dec-2-en-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247166 (2-Azaspiro[4.5]decan-3-one)

HMDB0247166
     RDKit          3D
2-Azaspiro[4.5]decan-3-one
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.8663    0.7693    0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    0.2826    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.1194   -0.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -0.5651   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -0.1227   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436    1.1368   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    0.8802   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.1349   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -0.7361    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.2767    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    0.1562    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    0.2212    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -1.6692   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -0.0389   -2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    1.6387    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    1.8335   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    1.8749   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    0.3567   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    0.9047    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -0.4757   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599   -1.6204    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -0.2149    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -1.8014   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -1.9544    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.7049    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    1.1101    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  5 11  1  0
 11  2  1  0
 10  5  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
M  END
Download

PDB for HMDB0247166 (2-Azaspiro[4.5]decan-3-one)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.140   2.104   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       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   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      -0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.246   2.445   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    8    9                                                       
CONECT    7    9   10                                                       
CONECT    8    6   10   11                                                  
CONECT    9    4    5    6    7                                             
CONECT   10    7    8                                                       
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
Download

3D PDB for HMDB0247166 (2-Azaspiro[4.5]decan-3-one)

COMPND    HMDB0247166
HETATM    1  O1  UNL     1       3.866   0.769   0.838  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.730   0.283   0.214  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.626  -0.119  -0.995  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.297  -0.565  -1.327  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.409  -0.123  -0.204  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.344   1.137  -0.475  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.697   0.880  -1.105  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.552   0.135  -0.114  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.761  -0.736   0.818  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.495  -1.277   0.175  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.422   0.156   0.893  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.716   0.221   0.917  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.269  -1.669  -1.495  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.009  -0.039  -2.276  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.563   1.639   0.513  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.280   1.834  -1.070  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.141   1.875  -1.320  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.613   0.357  -2.073  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.062   0.905   0.519  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.307  -0.476  -0.644  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.360  -1.620   1.123  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.437  -0.215   1.743  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.821  -1.801  -0.757  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.025  -1.954   0.906  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.390  -0.705   1.607  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.162   1.110   1.433  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3    3   11
CONECT    3    4
CONECT    4    5   13   14
CONECT    5    6   10   11
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   10   21   22
CONECT   10   23   24
CONECT   11   25   26
END
Download

SMILES for HMDB0247166 (2-Azaspiro[4.5]decan-3-one)

OC1=NCC2(C1)CCCCC2
Download

INCHI for HMDB0247166 (2-Azaspiro[4.5]decan-3-one)

InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
8-Aza-spiro(5,4)decan-9-ONMeSH
Gabapentin-lactamMeSH
1-(Aminomethyl)cyclohexaneacetic acid lactamMeSH
Chemical FormulaC9H15NO
Average Molecular Weight153.225
Monoisotopic Molecular Weight153.115364107
IUPAC Name2-azaspiro[4.5]dec-2-en-3-ol
Traditional Name2-azaspiro[4.5]dec-2-en-3-ol
CAS Registry NumberNot Available
SMILES
OC1=NCC2(C1)CCCCC2
InChI Identifier
InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)
InChI KeyJAWPQJDOQPSNIQ-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
  • Azaspirodecane
  • Pyrrolidone
  • 2-pyrrolidone
  • Pyrrolidine
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP1.74ALOGPS
logP1.23ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
pKa (Strongest Basic)6.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.65 m³·mol⁻¹ChemAxon
Polarizability17.34 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.57430932474
DeepCCS[M-H]-136.01630932474
DeepCCS[M-2H]-171.830932474
DeepCCS[M+Na]+146.88830932474
AllCCS[M+H]+134.532859911
AllCCS[M+H-H2O]+130.032859911
AllCCS[M+NH4]+138.632859911
AllCCS[M+Na]+139.932859911
AllCCS[M-H]-136.232859911
AllCCS[M+Na-2H]-137.232859911
AllCCS[M+HCOO]-138.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Azaspiro[4.5]decan-3-oneOC1=NCC2(C1)CCCCC22130.1Standard polar33892256
2-Azaspiro[4.5]decan-3-oneOC1=NCC2(C1)CCCCC21280.7Standard non polar33892256
2-Azaspiro[4.5]decan-3-oneOC1=NCC2(C1)CCCCC21402.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Azaspiro[4.5]decan-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9800000000-c3043ad61214356478962021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Azaspiro[4.5]decan-3-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Azaspiro[4.5]decan-3-one GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Azaspiro[4.5]decan-3-one GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 10V, Positive-QTOFsplash10-0udi-0900000000-4cda51dc3fd0467235482021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 30V, Positive-QTOFsplash10-0udi-0900000000-50128eed790fb7385c672021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 20V, Positive-QTOFsplash10-0udi-0900000000-2216462a7314d35ed1902021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 40V, Positive-QTOFsplash10-0udi-0900000000-f0f230ae69b01c7845332021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 50V, Positive-QTOFsplash10-0udi-0900000000-89b9b48e3e11c9ed86b92021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 10V, Positive-QTOFsplash10-0udi-0900000000-a4fde80b0a3474ab5ce22019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 20V, Positive-QTOFsplash10-0udi-2900000000-9bb6290ad723e64773002019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 40V, Positive-QTOFsplash10-0a4l-9100000000-6c46b8d27598017b27ef2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 10V, Negative-QTOFsplash10-0udi-0900000000-7538edd969dde0af18bb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 20V, Negative-QTOFsplash10-0udi-1900000000-144da43df9b4b8cef4cf2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 40V, Negative-QTOFsplash10-0006-9200000000-10d21ef0130ddef1903a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 10V, Positive-QTOFsplash10-0udi-0900000000-5d9ffe7a617d71f3418e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 20V, Positive-QTOFsplash10-0udj-6900000000-c57f475f4d5edaaadd3c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 40V, Positive-QTOFsplash10-054p-9200000000-12d64dcbc025ab1620e02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 10V, Negative-QTOFsplash10-0udi-0900000000-5b91114f7b3c03540b812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 20V, Negative-QTOFsplash10-0udi-1900000000-303ea178fef6536cc0c92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Azaspiro[4.5]decan-3-one 40V, Negative-QTOFsplash10-0006-9600000000-32debde7a20bd87020962021-10-12Wishart 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 ID43180
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]