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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
Download

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
PropertyValueSource
Water Solubility0.07 g/LALOGPS
logP3.24ALOGPS
logP2.47ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.39 m³·mol⁻¹ChemAxon
Polarizability20.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.96531661259
DarkChem[M-H]-136.14431661259
DeepCCS[M+H]+136.0430932474
DeepCCS[M-H]-132.60130932474
DeepCCS[M-2H]-169.85130932474
DeepCCS[M+Na]+145.15330932474
AllCCS[M+H]+139.832859911
AllCCS[M+H-H2O]+135.932859911
AllCCS[M+NH4]+143.432859911
AllCCS[M+Na]+144.432859911
AllCCS[M-H]-143.632859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-149.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S1)-Methoxy-3-heptanethiolCCCC[C@H](S)CCOC1685.1Standard polar33892256
(S1)-Methoxy-3-heptanethiolCCCC[C@H](S)CCOC1165.1Standard non polar33892256
(S1)-Methoxy-3-heptanethiolCCCC[C@H](S)CCOC1170.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S1)-Methoxy-3-heptanethiol,1TMS,isomer #1CCCC[C@@H](CCOC)S[Si](C)(C)C1343.9Semi standard non polar33892256
(S1)-Methoxy-3-heptanethiol,1TMS,isomer #1CCCC[C@@H](CCOC)S[Si](C)(C)C1363.6Standard non polar33892256
(S1)-Methoxy-3-heptanethiol,1TBDMS,isomer #1CCCC[C@@H](CCOC)S[Si](C)(C)C(C)(C)C1580.4Semi standard non polar33892256
(S1)-Methoxy-3-heptanethiol,1TBDMS,isomer #1CCCC[C@@H](CCOC)S[Si](C)(C)C(C)(C)C1573.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S1)-Methoxy-3-heptanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-054k-9500000000-2a8f9990124575b22ae02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S1)-Methoxy-3-heptanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S1)-Methoxy-3-heptanethiol 10V, Positive-QTOFsplash10-03di-1900000000-be4c20ac8ba4df9f31322016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S1)-Methoxy-3-heptanethiol 20V, Positive-QTOFsplash10-08gi-5900000000-62bd1f97a628607b91792016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S1)-Methoxy-3-heptanethiol 40V, Positive-QTOFsplash10-0a4l-9100000000-c7eae26d1ccb3864725c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S1)-Methoxy-3-heptanethiol 10V, Negative-QTOFsplash10-03fr-1900000000-f06a52d4332cdc43cd222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S1)-Methoxy-3-heptanethiol 20V, Negative-QTOFsplash10-03di-3900000000-1789d0b586393b678f992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S1)-Methoxy-3-heptanethiol 40V, Negative-QTOFsplash10-053r-9100000000-e3d56e7f6599a5b0a6a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S1)-Methoxy-3-heptanethiol 10V, Negative-QTOFsplash10-0ik9-1900000000-f9ebe849212a14550e212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S1)-Methoxy-3-heptanethiol 20V, Negative-QTOFsplash10-0059-9700000000-df00b610ef546b1118562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S1)-Methoxy-3-heptanethiol 40V, Negative-QTOFsplash10-001i-9000000000-31874a695ed22463eb522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S1)-Methoxy-3-heptanethiol 10V, Positive-QTOFsplash10-0f89-7900000000-9a909f19763f744e0a6d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S1)-Methoxy-3-heptanethiol 20V, Positive-QTOFsplash10-0a4l-9100000000-a4b4fecd9947c67ed0462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S1)-Methoxy-3-heptanethiol 40V, Positive-QTOFsplash10-052g-9000000000-ca1c638dcee8fa0ffd032021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .