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Showing metabocard for Butyl propyl disulfide (HMDB0033051)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:28 UTC
Update Date2023-02-21 17:23:01 UTC
HMDB IDHMDB0033051
Secondary Accession Numbers
  • HMDB33051
Metabolite Identification
Common NameButyl propyl disulfide
DescriptionButyl propyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Butyl propyl disulfide is a sulfurous tasting compound. Butyl propyl disulfide has been detected, but not quantified in, several different foods, such as cabbages (Brassica oleracea var. capitata), green onion, red onion, garden onions (Allium cepa), and onion-family vegetables. This could make butyl propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Butyl propyl disulfide.
Structure
Data?1677000181
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033051 (Butyl propyl disulfide)


  Mrv0541 02241217052D          

  9  8  0  0  0  0            999 V2000
   -2.3072   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -2.0582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -1.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033051 (Butyl propyl disulfide)

HMDB0033051
     RDKit          3D
Butyl propyl disulfide
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.2099   -0.0137    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.6971    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    0.0197   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    0.6683   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -0.1714   -2.0045 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    0.7956   -2.4448 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -0.0049   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    0.1501   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -0.5780    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    0.5977    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565   -0.9970    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -0.0969    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    0.5801    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    1.7486    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -1.0412    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    0.0149   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    1.7373   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    0.6860    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -1.0775   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.4874   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.3153    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    1.2273    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942   -1.1128    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -1.3012   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    0.1392    0.8343 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
Download

3D SDF for HMDB0033051 (Butyl propyl disulfide)


  Mrv0541 02241217052D          

  9  8  0  0  0  0            999 V2000
   -2.3072   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -2.0582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -1.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033051

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCSSCCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16S2/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3

> <INCHI_KEY>
VITWKRWSBFUVDT-UHFFFAOYSA-N

> <FORMULA>
C7H16S2

> <MOLECULAR_WEIGHT>
164.332

> <EXACT_MASS>
164.069341892

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.17510229615464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(propyldisulfanyl)butane

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.5018365609999997

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.2378

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(propyldisulfanyl)butane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033051 (Butyl propyl disulfide)

HMDB0033051
     RDKit          3D
Butyl propyl disulfide
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.2099   -0.0137    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.6971    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    0.0197   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    0.6683   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -0.1714   -2.0045 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    0.7956   -2.4448 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -0.0049   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    0.1501   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -0.5780    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    0.5977    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565   -0.9970    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -0.0969    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    0.5801    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    1.7486    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -1.0412    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    0.0149   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    1.7373   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    0.6860    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -1.0775   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.4874   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.3153    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    1.2273    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942   -1.1128    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -1.3012   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    0.1392    0.8343 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
Download

PDB for HMDB0033051 (Butyl propyl disulfide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.307  -3.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.973  -3.842   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.639  -3.072   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.306  -3.842   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       1.028  -3.072   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       2.362  -3.842   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.695  -3.072   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.029  -3.842   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.363  -3.072   0.000  0.00  0.00           C+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    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0033051 (Butyl propyl disulfide)

COMPND    HMDB0033051
HETATM    1  C1  UNL     1       4.210  -0.014   1.245  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.907   0.697   0.957  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.258   0.020  -0.232  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.940   0.668  -0.595  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.221  -0.171  -2.004  1.00  0.00           S  
HETATM    6  S2  UNL     1      -1.621   0.796  -2.445  1.00  0.00           S  
HETATM    7  C5  UNL     1      -2.922  -0.005  -1.531  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.827   0.150  -0.041  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.991  -0.578   0.587  1.00  0.00           C  
HETATM   10  H1  UNL     1       5.037   0.598   0.803  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.257  -0.997   0.752  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.381  -0.097   2.357  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.218   0.580   1.829  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.088   1.749   0.700  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.110  -1.041   0.054  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.957   0.015  -1.093  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.169   1.737  -0.848  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.301   0.686   0.296  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.067  -1.078  -1.760  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.895   0.487  -1.829  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.903  -0.315   0.356  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.898   1.227   0.230  1.00  0.00           H  
HETATM   23  H14 UNL     1      -3.694  -1.113   1.516  1.00  0.00           H  
HETATM   24  H15 UNL     1      -4.416  -1.301  -0.140  1.00  0.00           H  
HETATM   25  H16 UNL     1      -4.820   0.139   0.834  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6
CONECT    6    7
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   23   24   25
END
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SMILES for HMDB0033051 (Butyl propyl disulfide)

CCCCSSCCC
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INCHI for HMDB0033051 (Butyl propyl disulfide)

InChI=1S/C7H16S2/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Butyl propyl disulphideGenerator
1-(Propyldisulfanyl)butaneHMDB
4,5-DithianonaneHMDB
N-Propyl N-butyl disulphideHMDB
Propyl butyl disulfideHMDB
1-(Propyldisulphanyl)butaneGenerator
Chemical FormulaC7H16S2
Average Molecular Weight164.332
Monoisotopic Molecular Weight164.069341892
IUPAC Name1-(propyldisulfanyl)butane
Traditional Name1-(propyldisulfanyl)butane
CAS Registry Number72437-64-0
SMILES
CCCCSSCCC
InChI Identifier
InChI=1S/C7H16S2/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3
InChI KeyVITWKRWSBFUVDT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point208.00 to 210.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility13.14 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.697 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.067 g/LALOGPS
logP4.12ALOGPS
logP3.5ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.24 m³·mol⁻¹ChemAxon
Polarizability20.18 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]+135.46931661259
DarkChem[M-H]-132.22631661259
DeepCCS[M+H]+138.47330932474
DeepCCS[M-H]-136.31430932474
DeepCCS[M-2H]-172.19330932474
DeepCCS[M+Na]+147.18330932474
AllCCS[M+H]+136.932859911
AllCCS[M+H-H2O]+133.232859911
AllCCS[M+NH4]+140.432859911
AllCCS[M+Na]+141.432859911
AllCCS[M-H]-145.332859911
AllCCS[M+Na-2H]-148.332859911
AllCCS[M+HCOO]-151.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butyl propyl disulfideCCCCSSCCC1483.6Standard polar33892256
Butyl propyl disulfideCCCCSSCCC1195.9Standard non polar33892256
Butyl propyl disulfideCCCCSSCCC1209.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Butyl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9300000000-b646bda12f986f17d0592017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl propyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl propyl disulfide 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 - Butyl propyl disulfide 10V, Positive-QTOFsplash10-014i-4900000000-c5a7719b8129692ef70a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl propyl disulfide 20V, Positive-QTOFsplash10-0a4i-9400000000-11038f2989b673776d452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl propyl disulfide 40V, Positive-QTOFsplash10-0006-9000000000-7797f7c67df15cbe15432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl propyl disulfide 10V, Negative-QTOFsplash10-08fr-2900000000-e2e3890387340dd3f3d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl propyl disulfide 20V, Negative-QTOFsplash10-009i-9100000000-ad365242e55e04148c9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl propyl disulfide 40V, Negative-QTOFsplash10-0abc-9200000000-6dd3de2df20f4c4a42212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl propyl disulfide 10V, Negative-QTOFsplash10-000i-9300000000-2a69b5a787d916dc3f0a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl propyl disulfide 20V, Negative-QTOFsplash10-00di-9000000000-d8de1c71ac57d211c1242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl propyl disulfide 40V, Negative-QTOFsplash10-03di-9000000000-d665b4c3cadb16e6768b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl propyl disulfide 10V, Positive-QTOFsplash10-0570-9300000000-b20cba6c5727cc2c10342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl propyl disulfide 20V, Positive-QTOFsplash10-054o-9000000000-a93b8f57b636e965651c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl propyl disulfide 40V, Positive-QTOFsplash10-0006-9000000000-ec40190a3a28e5918f6d2021-09-22Wishart 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+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 IDFDB011044
KNApSAcK IDC00054536
Chemspider ID455741
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522458
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1576991
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.. .