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Showing metabocard for Tricyclazole (HMDB0031809)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:36 UTC
Update Date2023-02-21 17:21:19 UTC
HMDB IDHMDB0031809
Secondary Accession Numbers
  • HMDB31809
Metabolite Identification
Common NameTricyclazole
DescriptionTricyclazole, also known as blas-T or blascide, belongs to the class of organic compounds known as triazolobenzothiazoles. These are compound containing a triazole ring fused to the benzene or the thiazole moiety of the benzothiazole ring system. Based on a literature review a significant number of articles have been published on Tricyclazole.
Structure
Data?1677000079
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031809 (Tricyclazole)


  Mrv0541 05061306082D          

 13 15  0  0  0  0            999 V2000
    4.2139    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    2.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    2.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    0.9110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
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3D MOL for HMDB0031809 (Tricyclazole)

HMDB0031809
     RDKit          3D
Tricyclazole
 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.5364    2.0125   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    0.5694   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    0.1843   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -1.1054    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -2.0238    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -1.6364    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -2.4745    0.5071 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -1.1532    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -0.7809    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    0.4887    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.9166   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.1299    0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -0.3529    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    2.4523    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817    2.5570   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    2.0850   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.9125   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -1.4058    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -3.0694    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    1.9541   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13  6  2  0
 12  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
 11 20  1  0
M  END
Download

3D SDF for HMDB0031809 (Tricyclazole)


  Mrv0541 05061306082D          

 13 15  0  0  0  0            999 V2000
    4.2139    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    2.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    2.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    0.9110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031809

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2N3C=NN=C3SC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

> <INCHI_KEY>
DQJCHOQLCLEDLL-UHFFFAOYSA-N

> <FORMULA>
C9H7N3S

> <MOLECULAR_WEIGHT>
189.237

> <EXACT_MASS>
189.036067929

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.842567067938944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.1606

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8424088289777159

> <JCHEM_POLAR_SURFACE_AREA>
30.19

> <JCHEM_REFRACTIVITY>
64.88159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricyclazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031809 (Tricyclazole)

HMDB0031809
     RDKit          3D
Tricyclazole
 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.5364    2.0125   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    0.5694   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    0.1843   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -1.1054    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -2.0238    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -1.6364    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -2.4745    0.5071 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -1.1532    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -0.7809    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    0.4887    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.9166   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.1299    0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -0.3529    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    2.4523    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817    2.5570   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    2.0850   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.9125   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -1.4058    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -3.0694    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    1.9541   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13  6  2  0
 12  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0031809 (Tricyclazole)

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       7.866   6.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.260   3.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.813   4.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.207   2.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.493   5.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.313   5.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.707   2.581   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.260   4.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.216   2.630   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.229   4.134   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       3.676   2.661   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       5.720   4.085   0.000  0.00  0.00           N+0
HETATM   13  S   UNK     0       6.444   1.701   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5   10   12                                                       
CONECT    6    1    3    8                                                  
CONECT    7    4    8   13                                                  
CONECT    8    6    7   12                                                  
CONECT    9   11   12   13                                                  
CONECT   10    5   11                                                       
CONECT   11    9   10                                                       
CONECT   12    5    8    9                                                  
CONECT   13    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END
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3D PDB for HMDB0031809 (Tricyclazole)

COMPND    HMDB0031809
HETATM    1  C1  UNL     1      -0.536   2.012  -0.394  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.821   0.569  -0.126  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.126   0.184  -0.087  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.535  -1.105   0.148  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.537  -2.024   0.348  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.185  -1.636   0.309  1.00  0.00           C  
HETATM    7  S1  UNL     1       1.292  -2.474   0.507  1.00  0.00           S  
HETATM    8  C7  UNL     1       2.349  -1.153   0.283  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.669  -0.781   0.247  1.00  0.00           N  
HETATM   10  N2  UNL     1       3.681   0.489   0.006  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.419   0.917  -0.108  1.00  0.00           C  
HETATM   12  N3  UNL     1       1.537  -0.130   0.068  1.00  0.00           N  
HETATM   13  C9  UNL     1       0.227  -0.353   0.076  1.00  0.00           C  
HETATM   14  H1  UNL     1       0.009   2.452   0.460  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.482   2.557  -0.591  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.053   2.085  -1.311  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.924   0.912  -0.246  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.566  -1.406   0.178  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.724  -3.069   0.542  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.199   1.954  -0.311  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7   13   13
CONECT    7    8
CONECT    8    9    9   12
CONECT    9   10
CONECT   10   11   11
CONECT   11   12   20
CONECT   12   13
END
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SMILES for HMDB0031809 (Tricyclazole)

CC1=C2N3C=NN=C3SC2=CC=C1
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INCHI for HMDB0031809 (Tricyclazole)

InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Methyl-1,2,4-triazolo[3,4-b]benzothiazoleChEBI
5-Methyl-striazolo-[3,4-b]benzothiazoleChEBI
Blas-TChEBI
BlascideChEBI
PilarblasChEBI
SivicChEBI
TizoleChEBI
TrizoleChEBI
5-Methyl-1,2,4-triazole(3,4-b)benzothiazoleHMDB
5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole, 9ciHMDB
5-Methyl-S-triazolo(3,4-b)benzothiazoleHMDB
5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazoleHMDB
BEAHMDB
BeamHMDB
BimHMDB
Elanco 291HMDB
MTBHMDB
TricyclazoneHMDB
TricyclozoleHMDB
Tricyclazole mono-4-methylbenzenesulfonateHMDB
Chemical FormulaC9H7N3S
Average Molecular Weight189.237
Monoisotopic Molecular Weight189.036067929
IUPAC Name12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene
Traditional Nametricyclazole
CAS Registry Number41814-78-2
SMILES
CC1=C2N3C=NN=C3SC2=CC=C1
InChI Identifier
InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
InChI KeyDQJCHOQLCLEDLL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triazolobenzothiazoles. These are compound containing a triazole ring fused to the benzene or the thiazole moiety of the benzothiazole ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzotriazoles
Sub ClassTriazolobenzothiazoles
Direct ParentTriazolobenzothiazoles
Alternative Parents
Substituents
  • Triazolobenzothiazole
  • 1,3-benzothiazole
  • Triazolothiazole
  • Benzenoid
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point187 - 188 °CNot Available
Boiling Point275.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.6 mg/mL at 25 °CNot Available
LogP1.70Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.6 g/LALOGPS
logP1.35ALOGPS
logP1.16ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity64.88 m³·mol⁻¹ChemAxon
Polarizability18.84 ųChemAxon
Number of Rings3ChemAxon
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]+138.4431661259
DarkChem[M-H]-135.66931661259
DeepCCS[M+H]+137.33130932474
DeepCCS[M-H]-134.72730932474
DeepCCS[M-2H]-170.45930932474
DeepCCS[M+Na]+145.34830932474
AllCCS[M+H]+137.632859911
AllCCS[M+H-H2O]+133.232859911
AllCCS[M+NH4]+141.832859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-139.132859911
AllCCS[M+Na-2H]-139.132859911
AllCCS[M+HCOO]-139.332859911

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, 2022.4.28 minutes32390414
Predicted by Siyang on May 30, 202211.7441 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.42 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid30.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1639.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid411.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid149.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid257.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid157.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid431.7 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 Acid507.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)97.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid970.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid377.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1142.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid298.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid362.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate366.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA267.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water73.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TricyclazoleCC1=C2N3C=NN=C3SC2=CC=C12566.5Standard polar33892256
TricyclazoleCC1=C2N3C=NN=C3SC2=CC=C11831.3Standard non polar33892256
TricyclazoleCC1=C2N3C=NN=C3SC2=CC=C12183.0Semi standard non polar33892256
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 IDDB02891
Phenol Explorer Compound IDNot Available
FooDB IDFDB008483
KNApSAcK IDC00057384
Chemspider ID35726
KEGG Compound IDC18492
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound39040
PDB IDNot Available
ChEBI ID81783
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1666641
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.. .