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Showing metabocard for 2,3,5,7,9-Pentathiadecane 2,2-dioxide (HMDB0039734)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:16:26 UTC
Update Date2022-03-07 02:56:19 UTC
HMDB IDHMDB0039734
Secondary Accession Numbers
  • HMDB39734
Metabolite Identification
Common Name2,3,5,7,9-Pentathiadecane 2,2-dioxide
Description2,3,5,7,9-Pentathiadecane 2,2-dioxide belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. 2,3,5,7,9-Pentathiadecane 2,2-dioxide has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 2,3,5,7,9-pentathiadecane 2,2-dioxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3,5,7,9-Pentathiadecane 2,2-dioxide.
Structure
Data?1563863429
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039734 (2,3,5,7,9-Pentathiadecane 2,2-dioxide)


  Mrv0541 05061311222D          

 12 11  0  0  0  0            999 V2000
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0039734 (2,3,5,7,9-Pentathiadecane 2,2-dioxide)

HMDB0039734
     RDKit          3D
2,3,5,7,9-Pentathiadecane 2,2-dioxide
 24 23  0  0  0  0  0  0  0  0999 V2000
    5.6498    1.0823   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305   -0.5129   -0.9703 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -1.9399   -0.1327 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -1.7191   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156   -1.1671    0.6657 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.1031    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -0.8863    0.5459 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.2625   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682   -0.3633    0.1607 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3025    0.9436   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -1.5352   -0.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -0.8192    1.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    1.0483    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709    1.3698    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335    1.8121   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -2.6980   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -1.0199   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    0.8452    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.1614   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    0.3645   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    1.2132    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112    0.7763    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    1.8833    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3115    1.0015   -1.3726 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
  9 10  1  0
  9 11  2  0
  9 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0039734 (2,3,5,7,9-Pentathiadecane 2,2-dioxide)


  Mrv0541 05061311222D          

 12 11  0  0  0  0            999 V2000
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039734

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSCSCSCS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O2S5/c1-8-11-4-9-3-10-5-12(2,6)7/h3-5H2,1-2H3

> <INCHI_KEY>
BHWJQDRVDKQMFE-UHFFFAOYSA-N

> <FORMULA>
C5H12O2S5

> <MOLECULAR_WEIGHT>
264.473

> <EXACT_MASS>
263.944083078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.788339183806062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methanesulfonyl[({[(methyldisulfanyl)methyl]sulfanyl}methyl)sulfanyl]methane

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.9405264843333331

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
64.92670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonyl[({[(methyldisulfanyl)methyl]sulfanyl}methyl)sulfanyl]methane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039734 (2,3,5,7,9-Pentathiadecane 2,2-dioxide)

HMDB0039734
     RDKit          3D
2,3,5,7,9-Pentathiadecane 2,2-dioxide
 24 23  0  0  0  0  0  0  0  0999 V2000
    5.6498    1.0823   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305   -0.5129   -0.9703 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -1.9399   -0.1327 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -1.7191   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156   -1.1671    0.6657 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.1031    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -0.8863    0.5459 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.2625   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682   -0.3633    0.1607 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3025    0.9436   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -1.5352   -0.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -0.8192    1.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    1.0483    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709    1.3698    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335    1.8121   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -2.6980   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -1.0199   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    0.8452    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.1614   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    0.3645   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    1.2132    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112    0.7763    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    1.8833    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3115    1.0015   -1.3726 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
  9 10  1  0
  9 11  2  0
  9 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

PDB for HMDB0039734 (2,3,5,7,9-Pentathiadecane 2,2-dioxide)

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       3.588   1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.415   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.413   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.747   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.851   3.231   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -6.311   0.564   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.255   2.667   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0      -1.746   1.897   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0      -4.414   1.897   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       0.921   1.897   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0      -7.081   1.897   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2   12                                                            
CONECT    3    9   10                                                       
CONECT    4    9   11                                                       
CONECT    5   10   12                                                       
CONECT    6   12                                                            
CONECT    7   12                                                            
CONECT    8    1   11                                                       
CONECT    9    3    4                                                       
CONECT   10    3    5                                                       
CONECT   11    4    8                                                       
CONECT   12    2    5    6    7                                             
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0039734 (2,3,5,7,9-Pentathiadecane 2,2-dioxide)

COMPND    HMDB0039734
HETATM    1  C1  UNL     1       5.650   1.082  -0.128  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.731  -0.513  -0.970  1.00  0.00           S  
HETATM    3  S2  UNL     1       4.415  -1.940  -0.133  1.00  0.00           S  
HETATM    4  C2  UNL     1       2.704  -1.719  -0.725  1.00  0.00           C  
HETATM    5  S3  UNL     1       1.716  -1.167   0.666  1.00  0.00           S  
HETATM    6  C3  UNL     1       0.344  -0.103   0.197  1.00  0.00           C  
HETATM    7  S4  UNL     1      -1.267  -0.886   0.546  1.00  0.00           S  
HETATM    8  C4  UNL     1      -2.531   0.263  -0.089  1.00  0.00           C  
HETATM    9  S5  UNL     1      -4.168  -0.363   0.161  1.00  0.00           S  
HETATM   10  C5  UNL     1      -5.302   0.944  -0.274  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.366  -1.535  -0.738  1.00  0.00           O  
HETATM   12  O2  UNL     1      -4.368  -0.819   1.566  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.933   1.048   0.723  1.00  0.00           H  
HETATM   14  H2  UNL     1       6.671   1.370   0.211  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.234   1.812  -0.856  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.365  -2.698  -1.142  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.738  -1.020  -1.572  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.339   0.845   0.791  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.342   0.161  -0.877  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.336   0.365  -1.171  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.385   1.213   0.460  1.00  0.00           H  
HETATM   22  H10 UNL     1      -6.311   0.776   0.133  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.835   1.883   0.105  1.00  0.00           H  
HETATM   24  H12 UNL     1      -5.312   1.001  -1.373  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4
CONECT    4    5   16   17
CONECT    5    6
CONECT    6    7   18   19
CONECT    7    8
CONECT    8    9   20   21
CONECT    9   10   11   11   12
CONECT    9   12
CONECT   10   22   23   24
END
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SMILES for HMDB0039734 (2,3,5,7,9-Pentathiadecane 2,2-dioxide)

CSSCSCSCS(C)(=O)=O
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INCHI for HMDB0039734 (2,3,5,7,9-Pentathiadecane 2,2-dioxide)

InChI=1S/C5H12O2S5/c1-8-11-4-9-3-10-5-12(2,6)7/h3-5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SE-3HMDB
Methanesulphonyl[({[(methyldisulphanyl)methyl]sulphanyl}methyl)sulphanyl]methaneGenerator
Chemical FormulaC5H12O2S5
Average Molecular Weight264.473
Monoisotopic Molecular Weight263.944083078
IUPAC Namemethanesulfonyl[({[(methyldisulfanyl)methyl]sulfanyl}methyl)sulfanyl]methane
Traditional Namemethanesulfonyl[({[(methyldisulfanyl)methyl]sulfanyl}methyl)sulfanyl]methane
CAS Registry Number156430-94-3
SMILES
CSSCSCSCS(C)(=O)=O
InChI Identifier
InChI=1S/C5H12O2S5/c1-8-11-4-9-3-10-5-12(2,6)7/h3-5H2,1-2H3
InChI KeyBHWJQDRVDKQMFE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfonyls
Sub ClassSulfones
Direct ParentSulfones
Alternative Parents
Substituents
  • Sulfone
  • Thioacetal
  • Dialkyldisulfide
  • Organic disulfide
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point80 - 82 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility204.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP1.05ALOGPS
logP0.94ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity64.93 m³·mol⁻¹ChemAxon
Polarizability27.79 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]+160.89331661259
DarkChem[M-H]-149.41131661259
DeepCCS[M+H]+144.36230932474
DeepCCS[M-H]-140.5730932474
DeepCCS[M-2H]-178.08630932474
DeepCCS[M+Na]+153.28230932474
AllCCS[M+H]+147.832859911
AllCCS[M+H-H2O]+145.032859911
AllCCS[M+NH4]+150.332859911
AllCCS[M+Na]+151.132859911
AllCCS[M-H]-145.132859911
AllCCS[M+Na-2H]-147.032859911
AllCCS[M+HCOO]-149.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.4 minutes32390414
Predicted by Siyang on May 30, 202212.7401 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.82 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid30.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2035.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid496.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid187.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid331.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid154.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid575.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid604.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)127.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1241.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid429.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1502.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid405.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid420.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate528.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA425.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water53.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3,5,7,9-Pentathiadecane 2,2-dioxideCSSCSCSCS(C)(=O)=O3555.8Standard polar33892256
2,3,5,7,9-Pentathiadecane 2,2-dioxideCSSCSCSCS(C)(=O)=O2076.2Standard non polar33892256
2,3,5,7,9-Pentathiadecane 2,2-dioxideCSSCSCSCS(C)(=O)=O2173.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-8900000000-b89e41a89ee49a4d20e72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 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 - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 10V, Positive-QTOFsplash10-03di-0190000000-df7e74fb6facf530a3e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 20V, Positive-QTOFsplash10-00di-3910000000-e9dc5f2e4ddfe51dc2c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 40V, Positive-QTOFsplash10-00dj-8920000000-0360c0f89361dabe5a3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 10V, Negative-QTOFsplash10-03di-1290000000-ed60b08e6727bab4c7be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 20V, Negative-QTOFsplash10-0006-9230000000-a94453402e99db6d9def2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 40V, Negative-QTOFsplash10-0006-9400000000-bff6f18d188d9a1067e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 10V, Negative-QTOFsplash10-004i-9200000000-3c66822f01a5a66949912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 20V, Negative-QTOFsplash10-004i-9200000000-2f90fda370a6b1c93e922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 40V, Negative-QTOFsplash10-004i-9000000000-3d8d3ff7b3f347027ed52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 10V, Positive-QTOFsplash10-03fr-2950000000-6fb8b82473b57440fbe82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 20V, Positive-QTOFsplash10-002o-9200000000-a4e3acf39724c9639c542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,7,9-Pentathiadecane 2,2-dioxide 40V, Positive-QTOFsplash10-0005-9000000000-c0d948d5376efcb94e2e2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB019376
KNApSAcK IDC00057115
Chemspider ID9952282
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11777600
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1879871
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.. .