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Showing metabocard for Thialdine (HMDB0031187)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:31 UTC
Update Date2022-03-07 02:52:51 UTC
HMDB IDHMDB0031187
Secondary Accession Numbers
  • HMDB31187
Metabolite Identification
Common NameThialdine
DescriptionThialdine belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. Based on a literature review very few articles have been published on Thialdine.
Structure
Data?1563862093
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031187 (Thialdine)

  Mrv0541 02241216252D          

  9  9  0  0  0  0            999 V2000
    1.4030   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.0008    0.0000 S   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
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0031187 (Thialdine)

HMDB0031187
     RDKit          3D
Thialdine
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.7938   -0.1855   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.2754   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -0.9552    0.5623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -1.2251    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -2.4290    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.2958    0.4399 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    1.6047   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    2.9899   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.3998   -0.7746 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    0.8162    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793   -0.2653   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -0.9260    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.9156   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -1.8245    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -1.3410   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -2.2447    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -3.2323   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -2.8321    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    1.5586   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    3.7066   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    3.1301   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    3.1499    0.9894 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0031187 (Thialdine)

  Mrv0541 02241216252D          

  9  9  0  0  0  0            999 V2000
    1.4030   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.0008    0.0000 S   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
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031187

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1NC(C)SC(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3

> <INCHI_KEY>
FBMVFHKKLDGLJA-UHFFFAOYSA-N

> <FORMULA>
C6H13NS2

> <MOLECULAR_WEIGHT>
163.304

> <EXACT_MASS>
163.048940801

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.2182182372989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-trimethyl-1,3,5-dithiazinane

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.3869346830000002

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.873199144015221

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
46.346599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trimethyl-1,3,5-dithiazinane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031187 (Thialdine)

HMDB0031187
     RDKit          3D
Thialdine
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.7938   -0.1855   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.2754   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -0.9552    0.5623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -1.2251    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -2.4290    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.2958    0.4399 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    1.6047   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    2.9899   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.3998   -0.7746 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    0.8162    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793   -0.2653   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -0.9260    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.9156   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -1.8245    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -1.3410   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -2.2447    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -3.2323   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -2.8321    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    1.5586   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    3.7066   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    3.1301   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    3.1499    0.9894 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0031187 (Thialdine)

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       2.619  -2.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.272  -1.496   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.074  -2.244   0.000  0.00  0.00           N+0
HETATM    4  S   UNK     0       1.272  -0.001   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -0.074   0.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.074   2.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.619  -2.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.272  -1.496   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -1.272  -0.001   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    8                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    3    7    9                                                  
CONECT    9    5    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0031187 (Thialdine)

COMPND    HMDB0031187
HETATM    1  C1  UNL     1       2.794  -0.186  -0.027  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.330  -0.275  -0.461  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.576  -0.955   0.562  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.764  -1.225   0.111  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.388  -2.429   0.732  1.00  0.00           C  
HETATM    6  S1  UNL     1      -1.739   0.296   0.440  1.00  0.00           S  
HETATM    7  C5  UNL     1      -1.008   1.605  -0.569  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.343   2.990  -0.025  1.00  0.00           C  
HETATM    9  S2  UNL     1       0.761   1.400  -0.775  1.00  0.00           S  
HETATM   10  H1  UNL     1       2.952   0.816   0.454  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.479  -0.265  -0.895  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.027  -0.926   0.769  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.335  -0.916  -1.380  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.062  -1.825   0.823  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.733  -1.341  -1.005  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.416  -2.245   1.114  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.495  -3.232  -0.040  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.752  -2.832   1.561  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.474   1.559  -1.584  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.813   3.707  -0.701  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.433   3.130  -0.093  1.00  0.00           H  
HETATM   22  H13 UNL     1      -0.958   3.150   0.989  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    9   13
CONECT    3    4   14
CONECT    4    5    6   15
CONECT    5   16   17   18
CONECT    6    7
CONECT    7    8    9   19
CONECT    8   20   21   22
END
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SMILES for HMDB0031187 (Thialdine)

CC1NC(C)SC(C)S1
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INCHI for HMDB0031187 (Thialdine)

InChI=1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,4,6-Trimethyl-[1,3,5]dithiazinaneHMDB
Chemical FormulaC6H13NS2
Average Molecular Weight163.304
Monoisotopic Molecular Weight163.048940801
IUPAC Name2,4,6-trimethyl-1,3,5-dithiazinane
Traditional Name2,4,6-trimethyl-1,3,5-dithiazinane
CAS Registry Number86241-90-9
SMILES
CC1NC(C)SC(C)S1
InChI Identifier
InChI=1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3
InChI KeyFBMVFHKKLDGLJA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzacyclic compounds
Sub ClassDithiazinanes
Direct Parent1,3,5-dithiazinanes
Alternative Parents
Substituents
  • 1,3,5-dithiazinane
  • Thioacetal
  • Dialkylthioether
  • Hemithioaminal
  • Thioether
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point260.00 to 261.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility39440 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.523 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB003207
KNApSAcK IDNot Available
Chemspider ID12001
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12518
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1510671
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.. .