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Showing metabocard for 1,3,5-Trithiane (HMDB0036573)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:43:56 UTC
Update Date2023-02-21 17:25:24 UTC
HMDB IDHMDB0036573
Secondary Accession Numbers
  • HMDB36573
Metabolite Identification
Common Name1,3,5-Trithiane
Description1,3,5-Trithiane, also known as sym-trithian or thioform, belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. Based on a literature review a significant number of articles have been published on 1,3,5-Trithiane.
Structure
Data?1677000324
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036573 (1,3,5-Trithiane)


  Mrv0541 05061309122D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
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3D MOL for HMDB0036573 (1,3,5-Trithiane)

HMDB0036573
     RDKit          3D
1,3,5-Trithiane
 12 12  0  0  0  0  0  0  0  0999 V2000
    1.6445   -0.4813    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    1.2254   -0.2510 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.6505   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    0.3260   -1.2019 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -1.1171   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -1.1832    1.0116 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669   -1.1281   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.4770    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    2.6089   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    1.5796    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -2.0503   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -0.9533    0.5579 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  1  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
M  END
Download

3D SDF for HMDB0036573 (1,3,5-Trithiane)


  Mrv0541 05061309122D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036573

> <DATABASE_NAME>
hmdb

> <SMILES>
C1SCSCS1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2

> <INCHI_KEY>
LORRLQMLLQLPSJ-UHFFFAOYSA-N

> <FORMULA>
C3H6S3

> <MOLECULAR_WEIGHT>
138.275

> <EXACT_MASS>
137.963162262

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.627681199940856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trithiane

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.7809011520000002

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
36.3474

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trithiane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0036573 (1,3,5-Trithiane)

HMDB0036573
     RDKit          3D
1,3,5-Trithiane
 12 12  0  0  0  0  0  0  0  0999 V2000
    1.6445   -0.4813    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    1.2254   -0.2510 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.6505   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    0.3260   -1.2019 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -1.1171   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -1.1832    1.0116 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669   -1.1281   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.4770    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    2.6089   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    1.5796    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -2.0503   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -0.9533    0.5579 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  1  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
M  END
Download

PDB for HMDB0036573 (1,3,5-Trithiane)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.334   2.310   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2                                                       
CONECT    5    1    3                                                       
CONECT    6    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0036573 (1,3,5-Trithiane)

COMPND    HMDB0036573
HETATM    1  C1  UNL     1       1.644  -0.481   0.270  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.421   1.225  -0.251  1.00  0.00           S  
HETATM    3  C2  UNL     1      -0.345   1.650  -0.256  1.00  0.00           C  
HETATM    4  S2  UNL     1      -1.192   0.326  -1.202  1.00  0.00           S  
HETATM    5  C3  UNL     1      -1.266  -1.117  -0.092  1.00  0.00           C  
HETATM    6  S3  UNL     1       0.148  -1.183   1.012  1.00  0.00           S  
HETATM    7  H1  UNL     1       2.067  -1.128  -0.529  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.421  -0.477   1.080  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.549   2.609  -0.737  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.722   1.580   0.790  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.454  -2.050  -0.644  1.00  0.00           H  
HETATM   12  H6  UNL     1      -2.175  -0.953   0.558  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5
CONECT    5    6   11   12
END
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SMILES for HMDB0036573 (1,3,5-Trithiane)

C1SCSCS1
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INCHI for HMDB0036573 (1,3,5-Trithiane)

InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3,5-TrithiacyclohexaneChEBI
1,3,5-TrithianChEBI
S-TrithianeChEBI
Sym-trithianChEBI
Sym-trithianeChEBI
ThioformChEBI
Trimethylene trisulfideChEBI
TrithioformaldehydeChEBI
Trimethylene trisulphideGenerator
Formaldehyde, thio-, trimerHMDB
S-Trithiane, 8ciHMDB
SYM.-trithianeHMDB
Thioformaldehyde trimerHMDB
TrimethylentrisulfidHMDB
Tris(methylene sulfide)HMDB
Chemical FormulaC3H6S3
Average Molecular Weight138.275
Monoisotopic Molecular Weight137.963162262
IUPAC Name1,3,5-trithiane
Traditional Name1,3,5-trithiane
CAS Registry Number291-21-4
SMILES
C1SCSCS1
InChI Identifier
InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2
InChI KeyLORRLQMLLQLPSJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithianes
Sub ClassNot Available
Direct ParentTrithianes
Alternative Parents
Substituents
  • Trithiane
  • Thioacetal
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point220 °CNot Available
Boiling Point230.00 to 231.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility302.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.939 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.28 g/LALOGPS
logP0.92ALOGPS
logP1.78ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.35 m³·mol⁻¹ChemAxon
Polarizability13.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.8431661259
DarkChem[M-H]-117.35631661259
DeepCCS[M+H]+128.71930932474
DeepCCS[M-H]-126.76630932474
DeepCCS[M-2H]-162.25330932474
DeepCCS[M+Na]+136.69930932474
AllCCS[M+H]+123.232859911
AllCCS[M+H-H2O]+118.732859911
AllCCS[M+NH4]+127.432859911
AllCCS[M+Na]+128.732859911
AllCCS[M-H]-129.732859911
AllCCS[M+Na-2H]-133.532859911
AllCCS[M+HCOO]-137.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3,5-TrithianeC1SCSCS11587.0Standard polar33892256
1,3,5-TrithianeC1SCSCS11229.8Standard non polar33892256
1,3,5-TrithianeC1SCSCS11258.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Trithiane GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9400000000-f2eab44f6523328951fe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Trithiane 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 - 1,3,5-Trithiane 10V, Positive-QTOFsplash10-000i-0900000000-ba9493199e4565388b802016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trithiane 20V, Positive-QTOFsplash10-0007-9200000000-86eafa376aeec5b9adab2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trithiane 40V, Positive-QTOFsplash10-00ba-9300000000-dd7c8270166efd2cc33a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trithiane 10V, Negative-QTOFsplash10-0006-9100000000-a3ea51b25fbf72164a582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trithiane 20V, Negative-QTOFsplash10-0006-9000000000-50f6ab771e9126981b9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trithiane 40V, Negative-QTOFsplash10-0006-9000000000-4deae76ad8b4eabdb4e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trithiane 10V, Negative-QTOFsplash10-000i-0900000000-4cc1a02856beb202c84a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trithiane 20V, Negative-QTOFsplash10-004i-9400000000-25ab92cb94abde967d982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trithiane 40V, Negative-QTOFsplash10-000i-2900000000-7b2a5acb0bbfa02e057a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trithiane 10V, Positive-QTOFsplash10-000i-2900000000-7ec6d4b7fe816a5a2c2f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trithiane 20V, Positive-QTOFsplash10-004i-9100000000-7b82b8972ecb7963a0b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trithiane 40V, Positive-QTOFsplash10-01r5-9000000000-75d6af4b72b970a125102021-09-24Wishart 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
  • 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 IDFDB015481
KNApSAcK IDNot Available
Chemspider ID8907
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,3,5-Trithiane
METLIN IDNot Available
PubChem Compound9264
PDB IDNot Available
ChEBI ID39196
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1146521
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.. .