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Showing metabocard for (S1)-Methoxy-3-heptanethiol (HMDB0032380)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:29 UTC
Update Date2023-02-21 17:22:00 UTC
HMDB IDHMDB0032380
Secondary Accession Numbers
  • HMDB32380
Metabolite Identification
Common Name(S1)-Methoxy-3-heptanethiol
Description(S1)-Methoxy-3-heptanethiol, also known as 2-heptoxyethanethiol, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review very few articles have been published on (S1)-Methoxy-3-heptanethiol.
Structure
Data?1677000120
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032380 ((S1)-Methoxy-3-heptanethiol)

  Mrv0541 05061306292D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    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
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
Download

3D MOL for HMDB0032380 ((S1)-Methoxy-3-heptanethiol)

HMDB0032380
     RDKit          3D
(S1)-Methoxy-3-heptanethiol
 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.4423    0.3488    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578   -0.1679    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.4205   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -0.1540    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.3216   -0.6806 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2879   -0.0558   -2.4186 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -0.2866   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    0.1227   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -0.4219   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -0.0842    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    1.4180    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364    0.1430   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -0.1974    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -1.2601    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.1304    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    0.0594   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    1.5141   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    0.1289    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -1.2528    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    1.4250   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -0.1145   -2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -1.3834   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.0568    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    1.2237   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -0.2778   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063   -0.3587    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948   -0.6198    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    0.9967    1.1298 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  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
  4 19  1  0
  5 20  1  6
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for HMDB0032380 ((S1)-Methoxy-3-heptanethiol)

  Mrv0541 05061306292D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    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
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0032380

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC[C@H](S)CCOC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1

> <INCHI_KEY>
HRYCNFLXCKVTER-QMMMGPOBSA-N

> <FORMULA>
C8H18OS

> <MOLECULAR_WEIGHT>
162.293

> <EXACT_MASS>
162.107835888

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.166119723269723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-methoxyheptane-3-thiol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.470233343333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046246414339322

> <JCHEM_PKA_STRONGEST_BASIC>
-4.101059689692069

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
48.39280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-methoxyheptane-3-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032380 ((S1)-Methoxy-3-heptanethiol)

HMDB0032380
     RDKit          3D
(S1)-Methoxy-3-heptanethiol
 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.4423    0.3488    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578   -0.1679    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.4205   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -0.1540    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.3216   -0.6806 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2879   -0.0558   -2.4186 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -0.2866   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    0.1227   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -0.4219   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -0.0842    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    1.4180    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364    0.1430   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -0.1974    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -1.2601    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.1304    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    0.0594   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    1.5141   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    0.1289    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -1.2528    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    1.4250   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -0.1145   -2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -1.3834   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.0568    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    1.2237   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -0.2778   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063   -0.3587    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948   -0.6198    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    0.9967    1.1298 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  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
  4 19  1  0
  5 20  1  6
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
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PDB for HMDB0032380 ((S1)-Methoxy-3-heptanethiol)

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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.932   4.001   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      10.931   6.311   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    5    6   10                                                  
CONECT    9    2    7                                                       
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0032380 ((S1)-Methoxy-3-heptanethiol)

COMPND    HMDB0032380
HETATM    1  C1  UNL     1      -4.442   0.349   0.427  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.058  -0.168   0.726  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.024   0.420  -0.223  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.697  -0.154   0.158  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.444   0.322  -0.681  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.288  -0.056  -2.419  1.00  0.00           S  
HETATM    7  C6  UNL     1       1.717  -0.287  -0.075  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.933   0.123  -0.837  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.076  -0.422  -0.301  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.350  -0.084   0.998  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.518   1.418   0.702  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.736   0.143  -0.611  1.00  0.00           H  
HETATM   13  H3  UNL     1      -5.140  -0.197   1.095  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.012  -1.260   0.615  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.770   0.130   1.753  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.269   0.059  -1.262  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.069   1.514  -0.182  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.484   0.129   1.210  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.764  -1.253   0.136  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.572   1.425  -0.559  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.025  -0.115  -2.869  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.566  -1.383  -0.115  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.774   0.057   0.987  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.983   1.224  -0.954  1.00  0.00           H  
HETATM   25  H15 UNL     1       2.821  -0.278  -1.876  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.606  -0.359   1.745  1.00  0.00           H  
HETATM   27  H17 UNL     1       5.295  -0.620   1.282  1.00  0.00           H  
HETATM   28  H18 UNL     1       4.584   0.997   1.130  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    7   20
CONECT    6   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10
CONECT   10   26   27   28
END
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SMILES for HMDB0032380 ((S1)-Methoxy-3-heptanethiol)

CCCC[C@H](S)CCOC
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INCHI for HMDB0032380 ((S1)-Methoxy-3-heptanethiol)

InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-HeptoxyethanethiolHMDB
Chemical FormulaC8H18OS
Average Molecular Weight162.293
Monoisotopic Molecular Weight162.107835888
IUPAC Name(3S)-1-methoxyheptane-3-thiol
Traditional Name(3S)-1-methoxyheptane-3-thiol
CAS Registry Number400052-49-5
SMILES
CCCC[C@H](S)CCOC
InChI Identifier
InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1
InChI KeyHRYCNFLXCKVTER-QMMMGPOBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
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 IDFDB009799
KNApSAcK IDNot Available
Chemspider ID21105935
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12009861
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. (). EAFUS: Everything Added to Food in the United States.. .