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Showing metabocard for (+/-)-3-(Methylthio)heptanal (HMDB0032426)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:44 UTC
Update Date2023-02-21 17:22:07 UTC
HMDB IDHMDB0032426
Secondary Accession Numbers
  • HMDB32426
Metabolite Identification
Common Name(+/-)-3-(Methylthio)heptanal
Description(+/-)-3-(Methylthio)heptanal, also known as 3-(methylsulfanyl)nonanal or 3-(methylthio)-nonanal, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Based on a literature review very few articles have been published on (+/-)-3-(Methylthio)heptanal.
Structure
Data?1677000127
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032426 ((+/-)-3-(Methylthio)heptanal)


  Mrv0541 05061306302D          

 10  9  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    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  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032426 ((+/-)-3-(Methylthio)heptanal)

HMDB0032426
     RDKit          3D
(+/-)-3-(Methylthio)heptanal
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.2278    0.7560   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    0.0997    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    0.2759    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -0.3013   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -0.1650   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.8394    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -2.2896    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -2.7119    0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    1.5506   -0.5847 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    1.5495   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    0.0275   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.2544   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    1.5498   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    0.4893    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -0.9935    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -0.1935    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    1.3525    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    0.2035   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -1.3657   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -0.6767   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -0.4596    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -0.7136    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -2.9745    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    2.2582   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.5431   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    1.7743    0.7160 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  2  0
  5  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  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0032426 ((+/-)-3-(Methylthio)heptanal)


  Mrv0541 05061306302D          

 10  9  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    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  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032426

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC=O)SC

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

> <INCHI_KEY>
RQOSXGWCILNIKB-UHFFFAOYSA-N

> <FORMULA>
C8H16OS

> <MOLECULAR_WEIGHT>
160.277

> <EXACT_MASS>
160.092185824

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.96796405790683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(methylsulfanyl)heptanal

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.4006381149999996

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.545833205571551

> <JCHEM_PKA_STRONGEST_BASIC>
-6.969138400625841

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.993500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylsulfanyl)heptanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032426 ((+/-)-3-(Methylthio)heptanal)

HMDB0032426
     RDKit          3D
(+/-)-3-(Methylthio)heptanal
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.2278    0.7560   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    0.0997    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    0.2759    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -0.3013   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -0.1650   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.8394    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -2.2896    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -2.7119    0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    1.5506   -0.5847 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    1.5495   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    0.0275   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.2544   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    1.5498   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    0.4893    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -0.9935    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -0.1935    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    1.3525    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    0.2035   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -1.3657   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -0.6767   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -0.4596    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -0.7136    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -2.9745    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    2.2582   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.5431   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    1.7743    0.7160 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  2  0
  5  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  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0032426 ((+/-)-3-(Methylthio)heptanal)

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      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.691  -0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       0.357  -0.206   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2   10                                                            
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    7                                                            
CONECT   10    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0032426 ((+/-)-3-(Methylthio)heptanal)

COMPND    HMDB0032426
HETATM    1  C1  UNL     1       3.228   0.756  -1.099  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.728   0.100   0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.248   0.276   0.397  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.435  -0.301  -0.726  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.035  -0.165  -0.545  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.554  -0.839   0.685  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.239  -2.290   0.598  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.126  -2.712   0.871  1.00  0.00           O  
HETATM    9  S1  UNL     1      -1.603   1.551  -0.585  1.00  0.00           S  
HETATM   10  C8  UNL     1      -3.400   1.550  -0.351  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.778   0.028  -1.763  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.460   1.254  -1.698  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.990   1.550  -0.848  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.284   0.489   1.035  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.940  -0.994   0.064  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.033  -0.193   1.374  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.004   1.352   0.507  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.719   0.204  -1.665  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.685  -1.366  -0.853  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.521  -0.677  -1.421  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.081  -0.460   1.610  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.635  -0.714   0.783  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.003  -2.975   0.290  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.915   2.258  -1.032  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.838   0.543  -0.536  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.583   1.774   0.716  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    9   20
CONECT    6    7   21   22
CONECT    7    8    8   23
CONECT    9   10
CONECT   10   24   25   26
END
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SMILES for HMDB0032426 ((+/-)-3-(Methylthio)heptanal)

CCCCC(CC=O)SC
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INCHI for HMDB0032426 ((+/-)-3-(Methylthio)heptanal)

InChI=1S/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(Methylsulfanyl)nonanalHMDB
3-(Methylthio)-nonanalHMDB
3-(Methylsulphanyl)heptanalHMDB
Chemical FormulaC8H16OS
Average Molecular Weight160.277
Monoisotopic Molecular Weight160.092185824
IUPAC Name3-(methylsulfanyl)heptanal
Traditional Name3-(methylsulfanyl)heptanal
CAS Registry Number51755-70-5
SMILES
CCCCC(CC=O)SC
InChI Identifier
InChI=1S/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3
InChI KeyRQOSXGWCILNIKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • 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 Solubility0.1 g/LALOGPS
logP3.16ALOGPS
logP2.4ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.55ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.99 m³·mol⁻¹ChemAxon
Polarizability18.97 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]+136.28631661259
DarkChem[M-H]-134.33231661259
DeepCCS[M+H]+136.42430932474
DeepCCS[M-H]-133.52730932474
DeepCCS[M-2H]-170.2930932474
DeepCCS[M+Na]+145.23230932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-144.032859911
AllCCS[M+Na-2H]-146.432859911
AllCCS[M+HCOO]-149.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+/-)-3-(Methylthio)heptanalCCCCC(CC=O)SC1710.2Standard polar33892256
(+/-)-3-(Methylthio)heptanalCCCCC(CC=O)SC1161.8Standard non polar33892256
(+/-)-3-(Methylthio)heptanalCCCCC(CC=O)SC1220.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-3-(Methylthio)heptanal,1TMS,isomer #1CCCCC(C=CO[Si](C)(C)C)SC1396.7Semi standard non polar33892256
(+/-)-3-(Methylthio)heptanal,1TMS,isomer #1CCCCC(C=CO[Si](C)(C)C)SC1325.8Standard non polar33892256
(+/-)-3-(Methylthio)heptanal,1TBDMS,isomer #1CCCCC(C=CO[Si](C)(C)C(C)(C)C)SC1626.8Semi standard non polar33892256
(+/-)-3-(Methylthio)heptanal,1TBDMS,isomer #1CCCCC(C=CO[Si](C)(C)C(C)(C)C)SC1542.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-3-(Methylthio)heptanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fbd-9600000000-ffb80a1ae0388aeb7e9f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-3-(Methylthio)heptanal 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 - (+/-)-3-(Methylthio)heptanal 10V, Positive-QTOFsplash10-03di-1900000000-d3fbd29ccd03dbfaa1362016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Methylthio)heptanal 20V, Positive-QTOFsplash10-06r6-9600000000-0ad6f5b823b2365a18102016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Methylthio)heptanal 40V, Positive-QTOFsplash10-0006-9200000000-d5985120f5a9155689a02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Methylthio)heptanal 10V, Negative-QTOFsplash10-08fs-4900000000-2336a34b04fe57f1a2502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Methylthio)heptanal 20V, Negative-QTOFsplash10-03dj-5900000000-a505751c0906b8b67f5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Methylthio)heptanal 40V, Negative-QTOFsplash10-0005-9000000000-1c3421fbaf08b7757e822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Methylthio)heptanal 10V, Positive-QTOFsplash10-07vl-7900000000-ac434344621e085135682021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Methylthio)heptanal 20V, Positive-QTOFsplash10-0006-9000000000-d9e36886138384d4daed2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Methylthio)heptanal 40V, Positive-QTOFsplash10-0005-9000000000-211d6b9d959772eb0e472021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Methylthio)heptanal 10V, Negative-QTOFsplash10-052b-9700000000-095520ad81f6f8f1e58f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Methylthio)heptanal 20V, Negative-QTOFsplash10-0002-9000000000-77095a97265b963772b32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Methylthio)heptanal 40V, Negative-QTOFsplash10-0007-9000000000-f97670d27b186d5b4cec2021-09-25Wishart 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+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 IDFDB009869
KNApSAcK IDNot Available
Chemspider ID21105965
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57350395
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.. .