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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:07 UTC

Update Date

2023-02-21 17:19:24 UTC

HMDB ID

HMDB0030007

Secondary Accession Numbers

HMDB30007

Metabolite Identification

Common Name

2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene

Description

2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review very few articles have been published on 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0030007
     RDKit          3D
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene
 29 30  0  0  0  0  0  0  0  0999 V2000
    1.7880   -0.4004    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -0.1829    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -0.0682   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.2600   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.8382   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.4837   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    1.3846   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    1.3361   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.3942    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -0.9202   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.8854    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.2799    0.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.9620   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.1198    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    0.5656    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.7238    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510    0.6231   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.2479    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -1.0612   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -2.1790   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.4181   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.9879   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    1.8597   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -1.7850   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -1.0509   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -0.9045   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    1.4792    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -0.0133    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    1.4360    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13  2  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0030007
     RDKit          3D
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene
 29 30  0  0  0  0  0  0  0  0999 V2000
    1.7880   -0.4004    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -0.1829    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -0.0682   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.2600   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.8382   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.4837   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    1.3846   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    1.3361   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.3942    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -0.9202   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.8854    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.2799    0.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.9620   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.1198    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    0.5656    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.7238    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510    0.6231   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.2479    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -1.0612   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -2.1790   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.4181   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.9879   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    1.8597   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -1.7850   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -1.0509   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -0.9045   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    1.4792    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -0.0133    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    1.4360    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13  2  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.532   1.379   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320   3.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.271   0.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.060  -1.506   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.740   1.540   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       3.275   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.740   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.275  -0.476   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9    1    2    5   12                                             
CONECT   10    3    4    6   13                                             
CONECT   11    7    8   12   13                                             
CONECT   12    9   11                                                       
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0030007
HETATM    1  C1  UNL     1       1.788  -0.400   1.642  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.127  -0.183   0.210  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.603  -0.068  -0.030  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.617  -1.260  -0.688  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.452  -0.838  -1.155  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.193   0.484  -0.583  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.583   1.385  -1.435  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.834   1.336  -1.035  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.916   0.394   0.100  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.441  -0.920  -0.481  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.862   0.885   1.177  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.625   0.280   0.545  1.00  0.00           O  
HETATM   13  O2  UNL     1       1.434   0.962  -0.234  1.00  0.00           O  
HETATM   14  H1  UNL     1       0.974  -1.120   1.817  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.491   0.566   2.143  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.711  -0.724   2.190  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.851   0.623  -0.874  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.177   0.248   0.863  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.991  -1.061  -0.327  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.117  -2.179  -0.893  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.190  -1.418  -1.861  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.212   1.988  -2.249  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.715   1.860  -1.411  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.836  -1.785  -0.154  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.472  -1.051  -0.097  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.513  -0.905  -1.575  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.699   1.479   0.759  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.302  -0.013   1.659  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.325   1.436   1.976  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   13
CONECT    3   17   18   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7   12   13
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   11   12
CONECT   10   24   25   26
CONECT   11   27   28   29
END

HMDB0030007
     RDKit          3D
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene
 29 30  0  0  0  0  0  0  0  0999 V2000
    1.7880   -0.4004    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -0.1829    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -0.0682   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.2600   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.8382   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.4837   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    1.3846   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    1.3361   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.3942    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -0.9202   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.8854    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.2799    0.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.9620   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.1198    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    0.5656    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.7238    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510    0.6231   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.2479    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -1.0612   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -2.1790   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.4181   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.9879   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    1.8597   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -1.7850   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -1.0509   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -0.9045   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    1.4792    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -0.0133    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    1.4360    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13  2  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₆O₂

Average Molecular Weight

180.2435

Monoisotopic Molecular Weight

180.115029756

IUPAC Name

2,2,7,7-tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene

Traditional Name

2,2,7,7-tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene

CAS Registry Number

15129-55-2

SMILES

CC1(C)OC2(OC(C)(C)C=C2)C=C1

InChI Identifier

InChI=1S/C11H16O2/c1-9(2)5-7-11(12-9)8-6-10(3,4)13-11/h5-8H,1-4H3

InChI Key

XBYJEPZKXGPIKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Dihydrofuran
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030007)
Cell membrane (HMDB: HMDB0030007)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030007)

Source

Endogenous

Endogenous (HMDB: HMDB0030007)

Exogenous

Food

Food (HMDB: HMDB0030007)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0030007)

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
Water Solubility	0.84 g/L	ALOGPS
logP	2.77	ALOGPS
logP	2.74	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	53.71 m³·mol⁻¹	ChemAxon
Polarizability	20.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.118	31661259
DarkChem	[M-H]-	139.064	31661259
DeepCCS	[M+H]+	142.623	30932474
DeepCCS	[M-H]-	140.253	30932474
DeepCCS	[M-2H]-	175.369	30932474
DeepCCS	[M+Na]+	150.347	30932474
AllCCS	[M+H]+	136.5	32859911
AllCCS	[M+H-H2O]+	132.0	32859911
AllCCS	[M+NH4]+	140.7	32859911
AllCCS	[M+Na]+	141.9	32859911
AllCCS	[M-H]-	143.7	32859911
AllCCS	[M+Na-2H]-	144.4	32859911
AllCCS	[M+HCOO]-	145.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.35 minutes	32390414
Predicted by Siyang on May 30, 2022	15.8194 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.13 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2301.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	472.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	306.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	670.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	638.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	65.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1275.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	320.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1204.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	593.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	530.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	544.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	23.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene	CC1(C)OC2(OC(C)(C)C=C2)C=C1	1264.3	Standard polar	33892256
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene	CC1(C)OC2(OC(C)(C)C=C2)C=C1	1101.6	Standard non polar	33892256
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene	CC1(C)OC2(OC(C)(C)C=C2)C=C1	1191.9	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 - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9600000000-6f651260b578c43a08f3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 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 - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 10V, Positive-QTOF	splash10-001i-1900000000-07d017a9629310406009	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 20V, Positive-QTOF	splash10-001i-1900000000-2ed01795f68a79a8aa22	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 40V, Positive-QTOF	splash10-0gb9-9000000000-a992dd1f60786fb23568	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 10V, Negative-QTOF	splash10-004i-1900000000-779fa56232d897bfc614	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 20V, Negative-QTOF	splash10-004i-1900000000-78bb6812ae9de0376930	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 40V, Negative-QTOF	splash10-014i-9300000000-b84a27dd3aa496f0303a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 10V, Positive-QTOF	splash10-01q9-0900000000-75a18b7d021c98844ac5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 20V, Positive-QTOF	splash10-00xv-9600000000-170f647c8030a066a16c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 40V, Positive-QTOF	splash10-0uxu-9600000000-88b46f2bef6ace6e2bb3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 10V, Negative-QTOF	splash10-004i-0900000000-ed614b6bd089f6f9641a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 20V, Negative-QTOF	splash10-004i-2900000000-63f65de984f0db5c08b6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 40V, Negative-QTOF	splash10-0ab9-9300000000-31585a9f6dc8e96ce010	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB001297

KNApSAcK ID

Not Available

Chemspider ID

9919940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11745236

PDB ID

Not Available

ChEBI ID

172426

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene (HMDB0030007)

MOL for HMDB0030007 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene)

3D MOL for HMDB0030007 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene)

3D SDF for HMDB0030007 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene)

3D-SDF for HMDB0030007 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene)

PDB for HMDB0030007 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene)

3D PDB for HMDB0030007 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene)

SMILES for HMDB0030007 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene)

INCHI for HMDB0030007 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene)

Structure for HMDB0030007 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene)

3D Structure for HMDB0030007 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra