Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:48:37 UTC

Update Date

2022-03-07 02:56:32 UTC

HMDB ID

HMDB0040276

Secondary Accession Numbers

HMDB40276

Metabolite Identification

Common Name

5-Acetoxydihydrotheaespirane

Description

5-Acetoxydihydrotheaespirane belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Based on a literature review very few articles have been published on 5-Acetoxydihydrotheaespirane.

Structure

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

HMDB0040276
     RDKit          3D
5-Acetoxydihydrotheaespirane
 44 45  0  0  0  0  0  0  0  0999 V2000
    3.8959    1.9816    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    0.8767    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    0.0608    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    0.7019    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.3153    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -0.1086    2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.6604    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -2.7921    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -2.4401   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.2549   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -1.0216   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -1.4881   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -0.0607   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    1.0792   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    2.2417   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    1.5745    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    2.3595    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    0.3080    0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    1.6358   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    2.8494   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050    2.1619    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    0.6288    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -1.0580    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.2148    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -1.8768    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -1.6318   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -3.5116   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -3.4208    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -2.1279    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -3.3185   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.3697   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -0.7540   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.0352   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.6431   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -2.3808   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -0.6314   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    1.0427   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    1.1852   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    2.3983    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    3.1360   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    1.6273   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    3.3021    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    1.8078    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    2.7277    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 13  5  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
M  END


  Mrv0541 05061311432D          

 18 19  0  0  0  0            999 V2000
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    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
    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
    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
    2.6006   -1.3966    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
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -2.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040276

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(O1)C(C)(C)CCCC2(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3

> <INCHI_KEY>
LTAWGWRPOGXHBD-UHFFFAOYSA-N

> <FORMULA>
C15H26O3

> <MOLECULAR_WEIGHT>
254.3651

> <EXACT_MASS>
254.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.99115209251152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.0597333196666665

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2095233121922115

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
69.897

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040276
     RDKit          3D
5-Acetoxydihydrotheaespirane
 44 45  0  0  0  0  0  0  0  0999 V2000
    3.8959    1.9816    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    0.8767    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    0.0608    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    0.7019    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.3153    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -0.1086    2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.6604    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -2.7921    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -2.4401   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.2549   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -1.0216   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -1.4881   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -0.0607   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    1.0792   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    2.2417   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    1.5745    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    2.3595    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    0.3080    0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    1.6358   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    2.8494   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050    2.1619    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    0.6288    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -1.0580    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.2148    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -1.8768    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -1.6318   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -3.5116   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -3.4208    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -2.1279    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -3.3185   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.3697   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -0.7540   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.0352   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.6431   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -2.3808   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -0.6314   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    1.0427   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    1.1852   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    2.3983    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    3.1360   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    1.6273   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    3.3021    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    1.8078    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    2.7277    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 13  5  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  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      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.034  -1.617   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.693   2.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.407   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.693  -1.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.854  -2.607   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.122  -4.124   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.407  -2.080   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6    8    9                                                       
CONECT    7   10   11                                                       
CONECT    8    6   13                                                       
CONECT    9    6   14                                                       
CONECT   10    7   15                                                       
CONECT   11    1    7   17                                                  
CONECT   12    2   16   18                                                  
CONECT   13    3    4    8   15                                             
CONECT   14    5    9   15   18                                             
CONECT   15   10   13   14   17                                             
CONECT   16   12                                                            
CONECT   17   11   15                                                       
CONECT   18   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0040276
HETATM    1  C1  UNL     1       3.896   1.982   0.114  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.991   0.877   0.594  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.361   0.061   1.467  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.722   0.702   0.106  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.827  -0.315   0.516  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.613  -0.109   2.020  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.395  -1.660   0.318  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.447  -2.792   0.253  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.965  -2.440  -0.036  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.974  -1.255  -0.974  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.428  -1.022  -1.340  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.226  -1.488  -2.241  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.482  -0.061  -0.189  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.348   1.079  -1.210  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.724   2.242  -0.279  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.904   1.574   0.410  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.308   2.359   1.638  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.481   0.308   0.681  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.308   1.636  -0.879  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.258   2.849  -0.104  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.705   2.162   0.825  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.314   0.629   2.441  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.791  -1.058   2.581  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.398   0.215   2.264  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.100  -1.877   1.175  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.048  -1.632  -0.603  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.787  -3.512  -0.548  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.451  -3.421   1.191  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.495  -2.128   0.888  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.469  -3.319  -0.499  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.568  -0.370  -2.200  1.00  0.00           H  
HETATM   32  H14 UNL     1      -3.018  -0.754  -0.444  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.819  -2.035  -1.652  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.906  -1.643  -3.121  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.430  -2.381  -2.218  1.00  0.00           H  
HETATM   36  H18 UNL     1       0.439  -0.631  -2.512  1.00  0.00           H  
HETATM   37  H19 UNL     1      -1.114   1.043  -1.979  1.00  0.00           H  
HETATM   38  H20 UNL     1       0.682   1.185  -1.567  1.00  0.00           H  
HETATM   39  H21 UNL     1       0.042   2.398   0.490  1.00  0.00           H  
HETATM   40  H22 UNL     1      -1.009   3.136  -0.840  1.00  0.00           H  
HETATM   41  H23 UNL     1      -2.747   1.627  -0.335  1.00  0.00           H  
HETATM   42  H24 UNL     1      -1.694   3.302   1.694  1.00  0.00           H  
HETATM   43  H25 UNL     1      -2.167   1.808   2.570  1.00  0.00           H  
HETATM   44  H26 UNL     1      -3.363   2.728   1.534  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7   13
CONECT    6   22   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   12   13
CONECT   11   31   32   33
CONECT   12   34   35   36
CONECT   13   14   18
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   18   41
CONECT   17   42   43   44
END

HMDB0040276
     RDKit          3D
5-Acetoxydihydrotheaespirane
 44 45  0  0  0  0  0  0  0  0999 V2000
    3.8959    1.9816    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    0.8767    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    0.0608    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    0.7019    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.3153    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -0.1086    2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.6604    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -2.7921    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -2.4401   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.2549   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -1.0216   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -1.4881   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -0.0607   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    1.0792   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    2.2417   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    1.5745    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    2.3595    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    0.3080    0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    1.6358   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    2.8494   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050    2.1619    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    0.6288    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -1.0580    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.2148    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -1.8768    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -1.6318   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -3.5116   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -3.4208    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -2.1279    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -3.3185   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.3697   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -0.7540   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.0352   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.6431   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -2.3808   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -0.6314   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    1.0427   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    1.1852   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    2.3983    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    3.1360   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    1.6273   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    3.3021    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    1.8078    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    2.7277    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 13  5  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Albacarcin m	HMDB
Chrysomycin b	HMDB
FEMA 3651	HMDB
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-yl acetic acid	Generator

Chemical Formula

C₁₅H₂₆O₃

Average Molecular Weight

254.3651

Monoisotopic Molecular Weight

254.188194698

IUPAC Name

2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate

Traditional Name

2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate

CAS Registry Number

72541-09-4

SMILES

CC1CCC2(O1)C(C)(C)CCCC2(C)OC(C)=O

InChI Identifier

InChI=1S/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3

InChI Key

LTAWGWRPOGXHBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	0.01 g/L	ALOGPS
logP	3.95	ALOGPS
logP	3.06	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.9 m³·mol⁻¹	ChemAxon
Polarizability	28.99 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]+	160.832	31661259
DarkChem	[M-H]-	158.023	31661259
DeepCCS	[M+H]+	161.728	30932474
DeepCCS	[M-H]-	159.37	30932474
DeepCCS	[M-2H]-	192.729	30932474
DeepCCS	[M+Na]+	167.957	30932474
AllCCS	[M+H]+	160.9	32859911
AllCCS	[M+H-H2O]+	157.4	32859911
AllCCS	[M+NH4]+	164.2	32859911
AllCCS	[M+Na]+	165.1	32859911
AllCCS	[M-H]-	168.1	32859911
AllCCS	[M+Na-2H]-	168.7	32859911
AllCCS	[M+HCOO]-	169.5	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. Predicted by Afia on May 17, 2022.	6.85 minutes	32390414
Predicted by Siyang on May 30, 2022	17.464 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2707.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	477.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	208.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	227.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	151.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	967.9 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	864.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1443.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	448.0 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	1609.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	611.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	504.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	596.0 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	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Acetoxydihydrotheaespirane	CC1CCC2(O1)C(C)(C)CCCC2(C)OC(C)=O	2137.5	Standard polar	33892256
5-Acetoxydihydrotheaespirane	CC1CCC2(O1)C(C)(C)CCCC2(C)OC(C)=O	1546.4	Standard non polar	33892256
5-Acetoxydihydrotheaespirane	CC1CCC2(O1)C(C)(C)CCCC2(C)OC(C)=O	1611.6	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 - 5-Acetoxydihydrotheaespirane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ldu-9520000000-7d9ff85aba2c8ef98940	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Acetoxydihydrotheaespirane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Acetoxydihydrotheaespirane 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 - 5-Acetoxydihydrotheaespirane 10V, Positive-QTOF	splash10-0bta-2490000000-e4eaacc1c9c897ebd9e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 20V, Positive-QTOF	splash10-06rt-9870000000-0d34cf7f6ec863ce0768	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 40V, Positive-QTOF	splash10-0udi-9100000000-e4e98b840d19f74dc4d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 10V, Negative-QTOF	splash10-0w29-2090000000-1d845f77f6867f9a8407	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 20V, Negative-QTOF	splash10-0ik9-3290000000-6cfc67914cfca4889c7b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 40V, Negative-QTOF	splash10-0a4i-9500000000-9536e690eb4339992474	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 10V, Positive-QTOF	splash10-052e-0930000000-2f32287e7a2b08b57d0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 20V, Positive-QTOF	splash10-0f7c-9630000000-cc334d3f5079c487bafa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 40V, Positive-QTOF	splash10-0006-9400000000-0451e51e8a7977eb1be7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 10V, Negative-QTOF	splash10-0udi-1090000000-07b8ce625bbe9bcb6598	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 20V, Negative-QTOF	splash10-0a4i-9030000000-f9c1b7a558b07fdf8d7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 40V, Negative-QTOF	splash10-0a4l-9300000000-18691a844104a24ef9c7	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB019995

KNApSAcK ID

Not Available

Chemspider ID

84699

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93838

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

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

Showing metabocard for 5-Acetoxydihydrotheaespirane (HMDB0040276)

MOL for HMDB0040276 (5-Acetoxydihydrotheaespirane)

3D MOL for HMDB0040276 (5-Acetoxydihydrotheaespirane)

3D SDF for HMDB0040276 (5-Acetoxydihydrotheaespirane)

3D-SDF for HMDB0040276 (5-Acetoxydihydrotheaespirane)

PDB for HMDB0040276 (5-Acetoxydihydrotheaespirane)

3D PDB for HMDB0040276 (5-Acetoxydihydrotheaespirane)

SMILES for HMDB0040276 (5-Acetoxydihydrotheaespirane)

INCHI for HMDB0040276 (5-Acetoxydihydrotheaespirane)

Structure for HMDB0040276 (5-Acetoxydihydrotheaespirane)

3D Structure for HMDB0040276 (5-Acetoxydihydrotheaespirane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra