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Showing metabocard for 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine (HMDB0062347)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 05:18:59 UTC
Update Date2023-02-21 17:30:49 UTC
HMDB IDHMDB0062347
Secondary Accession Numbers
  • HMDB62347
Metabolite Identification
Common Name3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine
Description3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine is classified as a member of the Benzothiazines. Benzothiazines are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine is considered to be slightly soluble (in water) and basic
Structure
Data?1677000649
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062347 (3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine)


  Mrv1652303211706182D          

 10 11  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
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3D MOL for HMDB0062347 (3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine)

HMDB0062347
     RDKit          3D
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.5394   -0.4462   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    0.7771   -0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.8121   -0.8668 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    0.8543   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.3733   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.6611    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -0.6217    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -1.1819    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -0.4282    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -1.0489    0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -1.0127   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593    1.1479   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    2.3941   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.1194    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -1.1516    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -2.1945    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -2.0536    0.5407 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  9  4  1  0
  1 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0062347 (3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine)


  Mrv1652303211706182D          

 10 11  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062347

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C=CSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6,9H

> <INCHI_KEY>
ZLILRRGWBOKBIG-UHFFFAOYSA-N

> <FORMULA>
C8H7NS

> <MOLECULAR_WEIGHT>
149.21

> <EXACT_MASS>
149.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.481038346881883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4H-1,4-benzothiazine

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.5887421089999998

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.085905155682383

> <JCHEM_PKA_STRONGEST_BASIC>
-1.790616130969077

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
46.660300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4H-1,4-benzothiazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0062347 (3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine)

HMDB0062347
     RDKit          3D
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.5394   -0.4462   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    0.7771   -0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.8121   -0.8668 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    0.8543   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.3733   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.6611    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -0.6217    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -1.1819    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -0.4282    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -1.0489    0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -1.0127   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593    1.1479   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    2.3941   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.1194    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -1.1516    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -2.1945    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -2.0536    0.5407 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  9  4  1  0
  1 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0062347 (3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine)

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  -2.310   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       2.667   0.000   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    1    5                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0062347 (3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine)

COMPND    HMDB0062347
HETATM    1  C1  UNL     1      -2.539  -0.446  -0.240  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.682   0.777  -0.715  1.00  0.00           C  
HETATM    3  S1  UNL     1      -1.238   1.812  -0.867  1.00  0.00           S  
HETATM    4  C3  UNL     1       0.127   0.854  -0.295  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.379   1.373  -0.288  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.490   0.661   0.153  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.302  -0.622   0.597  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.036  -1.182   0.602  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.064  -0.428   0.148  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.334  -1.049   0.175  1.00  0.00           N  
HETATM   11  H1  UNL     1      -3.498  -1.013  -0.183  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.659   1.148  -1.007  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.511   2.394  -0.644  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.439   1.119   0.135  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.165  -1.152   0.930  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.932  -2.194   0.959  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.368  -2.054   0.541  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10
CONECT   10   17
END
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SMILES for HMDB0062347 (3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine)

N1C=CSC2=CC=CC=C12
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INCHI for HMDB0062347 (3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine)

InChI=1S/C8H7NS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6,9H
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H7NS
Average Molecular Weight149.21
Monoisotopic Molecular Weight149.029920403
IUPAC Name4H-1,4-benzothiazine
Traditional Name4H-1,4-benzothiazine
CAS Registry NumberNot Available
SMILES
N1C=CSC2=CC=CC=C12
InChI Identifier
InChI=1S/C8H7NS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6,9H
InChI KeyZLILRRGWBOKBIG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazines
Sub ClassNot Available
Direct ParentBenzothiazines
Alternative Parents
Substituents
  • Benzothiazine
  • Aryl thioether
  • Benzenoid
  • Para-thiazine
  • Thioenolether
  • Azacycle
  • Enamine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.31 g/lALOGPS
LogP1.95ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.95ALOGPS
logP1.59ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)19.09ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.66 m³·mol⁻¹ChemAxon
Polarizability15.48 ųChemAxon
Number of Rings2ChemAxon
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]+130.19131661259
DarkChem[M-H]-127.68931661259
DeepCCS[M-2H]-159.80630932474
DeepCCS[M+Na]+134.6630932474
AllCCS[M+H]+130.432859911
AllCCS[M+H-H2O]+125.632859911
AllCCS[M+NH4]+134.832859911
AllCCS[M+Na]+136.032859911
AllCCS[M-H]-128.132859911
AllCCS[M+Na-2H]-129.332859911
AllCCS[M+HCOO]-130.732859911

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, 2022.4.25 minutes32390414
Predicted by Siyang on May 30, 202211.196 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.3 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1360.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid401.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid115.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid244.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid88.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid347.3 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 Acid312.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)233.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid889.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid300.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid947.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid288.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid319.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate457.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA289.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water177.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazineN1C=CSC2=CC=CC=C122307.8Standard polar33892256
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazineN1C=CSC2=CC=CC=C121444.3Standard non polar33892256
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazineN1C=CSC2=CC=CC=C121578.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine,1TMS,isomer #1C[Si](C)(C)N1C=CSC2=CC=CC=C211623.0Semi standard non polar33892256
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine,1TMS,isomer #1C[Si](C)(C)N1C=CSC2=CC=CC=C211598.5Standard non polar33892256
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine,1TMS,isomer #1C[Si](C)(C)N1C=CSC2=CC=CC=C212149.0Standard polar33892256
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CSC2=CC=CC=C211850.3Semi standard non polar33892256
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CSC2=CC=CC=C211837.6Standard non polar33892256
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CSC2=CC=CC=C212348.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-1900000000-b02bb602d058432a873b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 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 - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 10V, Positive-QTOFsplash10-0udi-0900000000-5ad676bce0be1ec8fe9f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 20V, Positive-QTOFsplash10-0udi-0900000000-edc214e06f9c248f8cb42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 40V, Positive-QTOFsplash10-001i-5900000000-3bb36ebf373c9d95a0522017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 10V, Negative-QTOFsplash10-0002-0900000000-08701d77e8374cd01a3b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 20V, Negative-QTOFsplash10-0002-0900000000-db3de1fbc96b6d8154002017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 40V, Negative-QTOFsplash10-00di-1900000000-85caaf8a0726251874962017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 10V, Negative-QTOFsplash10-0002-0900000000-3562640e821f8add3ef42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 20V, Negative-QTOFsplash10-0002-0900000000-3562640e821f8add3ef42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 40V, Negative-QTOFsplash10-0002-0900000000-a72f4e66d7dd72a88eec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 10V, Positive-QTOFsplash10-0udi-0900000000-a41eaf40cec954bac8eb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 20V, Positive-QTOFsplash10-0udi-0900000000-07ffa09bc9e72a8a7f2e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 40V, Positive-QTOFsplash10-0udj-3900000000-1242b0d23b03beac7e2b2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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+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 LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12805862
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 ReferencesNot Available