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Showing metabocard for Thiazine (HMDB0258975)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:51:48 UTC
Update Date2021-09-26 23:16:14 UTC
HMDB IDHMDB0258975
Secondary Accession NumbersNone
Metabolite Identification
Common NameThiazine
DescriptionThiazine belongs to the class of organic compounds known as 1,2-thiazines. These are organic compounds containing 1,2-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 2 respectively, as well as two double bonds. Based on a literature review a significant number of articles have been published on Thiazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258975 (Thiazine)


  Mrv1652309112122522D          

  6  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
M  END
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3D MOL for HMDB0258975 (Thiazine)

HMDB0258975
     RDKit          3D
Thiazine
 11 11  0  0  0  0  0  0  0  0999 V2000
    0.4040    1.0071    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.0659    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -1.3169    0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -1.8616   -0.0086 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -0.3491   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    0.8370   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    2.0436    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    0.3299    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -2.0399    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -0.4435   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    1.7275   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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3D SDF for HMDB0258975 (Thiazine)


  Mrv1652309112122522D          

  6  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258975

> <DATABASE_NAME>
hmdb

> <SMILES>
N1SC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c1-2-4-6-5-3-1/h1-5H

> <INCHI_KEY>
AGIJRRREJXSQJR-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.15

> <EXACT_MASS>
99.014270339

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.768994657373053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-1,2-thiazine

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.6574866163333333

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.931153992279998

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
40.9224

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-1,2-thiazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258975 (Thiazine)

HMDB0258975
     RDKit          3D
Thiazine
 11 11  0  0  0  0  0  0  0  0999 V2000
    0.4040    1.0071    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.0659    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -1.3169    0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -1.8616   -0.0086 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -0.3491   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    0.8370   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    2.0436    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    0.3299    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -2.0399    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -0.4435   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    1.7275   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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PDB for HMDB0258975 (Thiazine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    4  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0258975 (Thiazine)

COMPND    HMDB0258975
HETATM    1  C1  UNL     1       0.404   1.007   0.008  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.286   0.066   0.070  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.029  -1.317   0.076  1.00  0.00           N  
HETATM    4  S1  UNL     1      -0.641  -1.862  -0.009  1.00  0.00           S  
HETATM    5  C3  UNL     1      -1.588  -0.349  -0.083  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.034   0.837  -0.069  1.00  0.00           C  
HETATM    7  H1  UNL     1       0.761   2.044   0.013  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.356   0.330   0.125  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.754  -2.040   0.126  1.00  0.00           H  
HETATM   10  H4  UNL     1      -2.636  -0.444  -0.139  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.692   1.728  -0.118  1.00  0.00           H  
CONECT    1    2    2    6    7
CONECT    2    3    8
CONECT    3    4    9
CONECT    4    5
CONECT    5    6    6   10
CONECT    6   11
END
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SMILES for HMDB0258975 (Thiazine)

N1SC=CC=C1
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INCHI for HMDB0258975 (Thiazine)

InChI=1S/C4H5NS/c1-2-4-6-5-3-1/h1-5H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H5NS
Average Molecular Weight99.15
Monoisotopic Molecular Weight99.014270339
IUPAC Name2H-1,2-thiazine
Traditional Name2H-1,2-thiazine
CAS Registry NumberNot Available
SMILES
N1SC=CC=C1
InChI Identifier
InChI=1S/C4H5NS/c1-2-4-6-5-3-1/h1-5H
InChI KeyAGIJRRREJXSQJR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-thiazines. These are organic compounds containing 1,2-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 2 respectively, as well as two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiazines
Sub Class1,2-thiazines
Direct Parent1,2-thiazines
Alternative Parents
Substituents
  • Ortho-thiazine
  • Azacycle
  • Organosulfenic acid amide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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
logP0.68ALOGPS
logP0.66ChemAxon
logS-0.35ALOGPS
pKa (Strongest Basic)4.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.92 m³·mol⁻¹ChemAxon
Polarizability9.77 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
DeepCCS[M+H]+118.42330932474
DeepCCS[M-H]-116.24230932474
DeepCCS[M-2H]-151.97530932474
DeepCCS[M+Na]+126.52530932474

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. Predicted by Afia on May 17, 2022.2.09 minutes32390414
Predicted by Siyang on May 30, 20229.1525 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1258.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid395.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid139.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid290.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid108.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid359.4 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 Acid242.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)294.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid804.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid239.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid969.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid276.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid293.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate620.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA361.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water165.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThiazineN1SC=CC=C11466.4Standard polar33892256
ThiazineN1SC=CC=C1905.4Standard non polar33892256
ThiazineN1SC=CC=C11022.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thiazine,1TMS,isomer #1C[Si](C)(C)N1C=CC=CS11218.5Semi standard non polar33892256
Thiazine,1TMS,isomer #1C[Si](C)(C)N1C=CC=CS11097.1Standard non polar33892256
Thiazine,1TMS,isomer #1C[Si](C)(C)N1C=CC=CS11689.8Standard polar33892256
Thiazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC=CS11421.7Semi standard non polar33892256
Thiazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC=CS11323.4Standard non polar33892256
Thiazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC=CS11886.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-9000000000-04afcba6fedd326c3fc22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10609054
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiazine
METLIN IDNot Available
PubChem Compound15789245
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]