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Showing metabocard for Heptane-1-thiol (HMDB0032304)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:04 UTC
Update Date2023-02-21 17:21:52 UTC
HMDB IDHMDB0032304
Secondary Accession Numbers
  • HMDB32304
Metabolite Identification
Common NameHeptane-1-thiol
DescriptionHeptane-1-thiol, also known as 1-heptylthiol or heptyl mercaptan, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on Heptane-1-thiol.
Structure
Data?1677000112
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032304 (Heptane-1-thiol)

  Mrv0541 05061306272D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032304 (Heptane-1-thiol)

HMDB0032304
     RDKit          3D
Heptane-1-thiol
 24 23  0  0  0  0  0  0  0  0999 V2000
    2.8102   -0.8944    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    0.5237   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    0.7442   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.4989    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    0.6741    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -0.2759   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -0.0331   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.1820   -1.3601 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -0.8764    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -1.5045   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -1.3147   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.2131    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    0.7178   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    1.7403   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -0.0059   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    1.2201    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.5165    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.4892    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    1.6958    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -0.1018   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.3385    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116    1.0303   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -0.1681    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -2.3358   -1.4218 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
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3D SDF for HMDB0032304 (Heptane-1-thiol)

  Mrv0541 05061306272D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032304

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

> <INCHI_KEY>
VPIAKHNXCOTPAY-UHFFFAOYSA-N

> <FORMULA>
C7H16S

> <MOLECULAR_WEIGHT>
132.267

> <EXACT_MASS>
132.097271202

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.474285718914278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptane-1-thiol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.3903973369999996

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20082393981106

> <JCHEM_PKA_STRONGEST_BASIC>
-9.559569384561147

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.966499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-heptanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032304 (Heptane-1-thiol)

HMDB0032304
     RDKit          3D
Heptane-1-thiol
 24 23  0  0  0  0  0  0  0  0999 V2000
    2.8102   -0.8944    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    0.5237   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    0.7442   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.4989    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    0.6741    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -0.2759   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -0.0331   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.1820   -1.3601 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -0.8764    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -1.5045   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -1.3147   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.2131    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    0.7178   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    1.7403   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -0.0059   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    1.2201    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.5165    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.4892    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    1.6958    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -0.1018   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.3385    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116    1.0303   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -0.1681    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -2.3358   -1.4218 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
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PDB for HMDB0032304 (Heptane-1-thiol)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      11.288   3.437   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0032304 (Heptane-1-thiol)

COMPND    HMDB0032304
HETATM    1  C1  UNL     1       2.810  -0.894   0.263  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.646   0.524  -0.206  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.145   0.744  -0.451  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.469   0.499   0.872  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.022   0.674   0.812  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.663  -0.276  -0.174  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.139  -0.033  -0.168  1.00  0.00           C  
HETATM    8  S1  UNL     1      -3.908  -1.182  -1.360  1.00  0.00           S  
HETATM    9  H1  UNL     1       2.753  -0.876   1.389  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.968  -1.505  -0.111  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.797  -1.315  -0.021  1.00  0.00           H  
HETATM   12  H4  UNL     1       3.008   1.213   0.583  1.00  0.00           H  
HETATM   13  H5  UNL     1       3.201   0.718  -1.148  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.956   1.740  -0.866  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.756  -0.006  -1.161  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.865   1.220   1.613  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.754  -0.516   1.213  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.413   0.489   1.834  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.236   1.696   0.473  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.281  -0.102  -1.184  1.00  0.00           H  
HETATM   21  H13 UNL     1      -1.492  -1.339   0.087  1.00  0.00           H  
HETATM   22  H14 UNL     1      -3.312   1.030  -0.472  1.00  0.00           H  
HETATM   23  H15 UNL     1      -3.565  -0.168   0.825  1.00  0.00           H  
HETATM   24  H16 UNL     1      -3.097  -2.336  -1.422  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8   24
END
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SMILES for HMDB0032304 (Heptane-1-thiol)

CCCCCCCS
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INCHI for HMDB0032304 (Heptane-1-thiol)

InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-HeptanethiolHMDB
1-HeptylthiolHMDB
Androstenediol 3-acetateHMDB
Hemolymph plasma powder from limulus polyphemusHMDB
Heptyl mercaptanHMDB
Heptyl thiolHMDB
HeptylthiolHMDB
Mercaptan C7HMDB
N-Heptyl mercaptanHMDB
N-HeptylmercaptanHMDB
Normal-heptyl mercaptanHMDB
Chemical FormulaC7H16S
Average Molecular Weight132.267
Monoisotopic Molecular Weight132.097271202
IUPAC Nameheptane-1-thiol
Traditional Name1-heptanethiol
CAS Registry Number1639-09-4
SMILES
CCCCCCCS
InChI Identifier
InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChI KeyVPIAKHNXCOTPAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-43 °CNot Available
Boiling Point175.00 °C. @ 765.00 mm HgThe Good Scents Company Information System
Water Solubility0.0093 mg/mL at 20 °CNot Available
LogP3.989 (est)The Good Scents Company Information System
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 IDFDB009548
KNApSAcK IDNot Available
Chemspider ID14680
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15422
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1249431
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .