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Showing metabocard for 2-Methyl-4-propyl-1,3-oxathiane (HMDB0031572)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:07 UTC
Update Date2022-03-07 02:53:02 UTC
HMDB IDHMDB0031572
Secondary Accession Numbers
  • HMDB31572
Metabolite Identification
Common Name2-Methyl-4-propyl-1,3-oxathiane
Description2-Methyl-4-propyl-1,3-oxathiane belongs to the class of organic compounds known as oxathianes. Oxathianes are compounds containing an oxathiane moiety, which consists of a saturated aliphatic six-member ring with one oxygen atom, a sulfur atom, and four carbon atoms. Isomers of oxaphospholane include 1,2-oxathiane, 1,3-oxathiane,and 1,4-oxathiane. 2-Methyl-4-propyl-1,3-oxathiane has been detected, but not quantified in, fruits. This could make 2-methyl-4-propyl-1,3-oxathiane a potential biomarker for the consumption of these foods. 2-Methyl-4-propyl-1,3-oxathiane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Methyl-4-propyl-1,3-oxathiane.
Structure
Data?1563862142
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031572 (2-Methyl-4-propyl-1,3-oxathiane)

  Mrv0541 05061306002D          

 10 10  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  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  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031572 (2-Methyl-4-propyl-1,3-oxathiane)

HMDB0031572
     RDKit          3D
2-Methyl-4-propyl-1,3-oxathiane
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.8266    0.2057    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    0.1702    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -0.4972   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -0.5367    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -1.1879   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -1.0572   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    0.1696   -1.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    1.2057   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156    1.2908    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    1.1634    0.1273 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194   -0.8245    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.4186   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058    0.9748    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    1.1876    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -0.4034    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    0.1632   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -1.5185   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -1.0471    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -0.6425   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -2.2499   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -1.8201   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -1.3506    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    2.1528   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.0390    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    2.3351    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.6592    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
M  END
Download

3D SDF for HMDB0031572 (2-Methyl-4-propyl-1,3-oxathiane)

  Mrv0541 05061306002D          

 10 10  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  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  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031572

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1CCOC(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
GKGOLPMYJJXRGD-UHFFFAOYSA-N

> <FORMULA>
C8H16OS

> <MOLECULAR_WEIGHT>
160.277

> <EXACT_MASS>
160.092185824

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.026361831282372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-propyl-1,3-oxathiane

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.192743914999999

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.214520466809629

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.366600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-propyl-1,3-oxathiane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031572 (2-Methyl-4-propyl-1,3-oxathiane)

HMDB0031572
     RDKit          3D
2-Methyl-4-propyl-1,3-oxathiane
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.8266    0.2057    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    0.1702    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -0.4972   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -0.5367    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -1.1879   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -1.0572   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    0.1696   -1.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    1.2057   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156    1.2908    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    1.1634    0.1273 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194   -0.8245    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.4186   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058    0.9748    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    1.1876    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -0.4034    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    0.1632   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -1.5185   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -1.0471    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -0.6425   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -2.2499   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -1.8201   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -1.3506    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    2.1528   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.0390    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    2.3351    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.6592    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0031572 (2-Methyl-4-propyl-1,3-oxathiane)

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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    8                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    2    9   10                                                  
CONECT    8    4    5   10                                                  
CONECT    9    6    7                                                       
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0031572 (2-Methyl-4-propyl-1,3-oxathiane)

COMPND    HMDB0031572
HETATM    1  C1  UNL     1       3.827   0.206   0.433  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.356   0.170   0.816  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.633  -0.497  -0.365  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.173  -0.537   0.006  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.578  -1.188  -1.132  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.055  -1.057  -0.832  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.575   0.170  -1.163  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.208   1.206  -0.333  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.016   1.291   0.930  1.00  0.00           C  
HETATM   10  S1  UNL     1      -0.458   1.163   0.127  1.00  0.00           S  
HETATM   11  H1  UNL     1       4.219  -0.825   0.630  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.870   0.419  -0.649  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.306   0.975   1.059  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.998   1.188   0.962  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.187  -0.403   1.747  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.773   0.163  -1.246  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.002  -1.519  -0.525  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.020  -1.047   0.967  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.329  -0.643  -2.059  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.309  -2.250  -1.149  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.572  -1.820  -1.451  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.233  -1.351   0.231  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.370   2.153  -0.891  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.385   1.039   1.833  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.373   2.335   1.138  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.904   0.659   0.914  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   10   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8
CONECT    8    9   10   23
CONECT    9   24   25   26
END
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SMILES for HMDB0031572 (2-Methyl-4-propyl-1,3-oxathiane)

CCCC1CCOC(C)S1
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INCHI for HMDB0031572 (2-Methyl-4-propyl-1,3-oxathiane)

InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-4-propyl-(2R,4R)-rel-1,3-oxathianeHMDB
2-Methyl-4-propyl-(2R,4S)-rel-1,3-oxathianeHMDB
2-Methyl-4-propyl-cis-1,3-oxathianeHMDB
2-Methyl-4-propyl-trans-1,3-oxathianeHMDB
cis-2-Methyl-4-propyl-1,3-oxathianeHMDB, MeSH
FEMA 3578HMDB
OxaneHMDB
trans-2-Methyl-4-propyl-1,3-oxathianeHMDB
Chemical FormulaC8H16OS
Average Molecular Weight160.277
Monoisotopic Molecular Weight160.092185824
IUPAC Name2-methyl-4-propyl-1,3-oxathiane
Traditional Name2-methyl-4-propyl-1,3-oxathiane
CAS Registry Number67715-80-4
SMILES
CCCC1CCOC(C)S1
InChI Identifier
InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
InChI KeyGKGOLPMYJJXRGD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxathianes. Oxathianes are compounds containing an oxathiane moiety, which consists of a saturated aliphatic six-member ring with one oxygen atom, a sulfur atom, and four carbon atoms. Isomers of oxaphospholane include 1,2-oxathiane, 1,3-oxathiane,and 1,4-oxathiane.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxathianes
Sub ClassNot Available
Direct ParentOxathianes
Alternative Parents
Substituents
  • 1,3-oxathiane
  • Monothioacetal
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008191
KNApSAcK IDC00057497
Chemspider ID91258
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101010
PDB IDNot Available
ChEBI ID87335
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .