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Showing metabocard for Phenols (HMDB0302434)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:45:04 UTC
Update Date2021-09-23 17:45:05 UTC
HMDB IDHMDB0302434
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhenols
DescriptionPhenothiazine, also known as thiodiphenylamin or nemazine, belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. Phenothiazine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Phenothiazine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302434 (Phenols)


  Mrv1533007141517462D          

 14 16  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302434 (Phenols)

HMDB0302434
     RDKit          3D
Phenols
 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.6167    0.7496    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -0.6074    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -1.4171    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -0.8748    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.4753    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    1.2916    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.0975    0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    0.4555   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.2137   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.6004   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.7668   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.4904   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.8946   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -1.9727   -0.1093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    1.3884    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -0.9992    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -2.4805    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    2.3754    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    2.1647    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    2.2900    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    1.2082   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -1.2348   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -2.5722   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  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  2  0
 13 14  1  0
  6  1  1  0
 13  8  1  0
 14  4  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
Download

3D SDF for HMDB0302434 (Phenols)


  Mrv1533007141517462D          

 14 16  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302434

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H

> <INCHI_KEY>
WJFKNYWRSNBZNX-UHFFFAOYSA-N

> <FORMULA>
C12H9NS

> <MOLECULAR_WEIGHT>
199.27

> <EXACT_MASS>
199.045570468

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.60182278546091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10H-phenothiazine

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.6286752389999997

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.914138526866385

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9500969282604385

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
61.17030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenothiazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302434 (Phenols)

HMDB0302434
     RDKit          3D
Phenols
 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.6167    0.7496    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -0.6074    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -1.4171    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -0.8748    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.4753    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    1.2916    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.0975    0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    0.4555   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.2137   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.6004   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.7668   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.4904   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.8946   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -1.9727   -0.1093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    1.3884    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -0.9992    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -2.4805    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    2.3754    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    2.1647    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    2.2900    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    1.2082   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -1.2348   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -2.5722   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  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  2  0
 13 14  1  0
  6  1  1  0
 13  8  1  0
 14  4  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
Download

PDB for HMDB0302434 (Phenols)

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   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
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   14  S   UNK     0       5.335   4.620   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   11   13                                                  
CONECT   10    6   12   13                                                  
CONECT   11    7    9   14                                                  
CONECT   12    8   10   14                                                  
CONECT   13    9   10                                                       
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0302434 (Phenols)

COMPND    HMDB0302434
HETATM    1  C1  UNL     1      -3.617   0.750   0.234  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.781  -0.607   0.165  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.684  -1.417   0.061  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.448  -0.875   0.027  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.232   0.475   0.092  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.358   1.292   0.198  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.019   1.097   0.062  1.00  0.00           N  
HETATM    8  C7  UNL     1       1.260   0.456  -0.040  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.435   1.214  -0.059  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.648   0.600  -0.158  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.770  -0.767  -0.243  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.600  -1.490  -0.222  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.391  -0.895  -0.124  1.00  0.00           C  
HETATM   14  S1  UNL     1      -0.049  -1.973  -0.109  1.00  0.00           S  
HETATM   15  H1  UNL     1      -4.508   1.388   0.317  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.806  -0.999   0.197  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.836  -2.480   0.009  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.280   2.375   0.256  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.061   2.165   0.120  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.394   2.290   0.004  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.574   1.208  -0.173  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.744  -1.235  -0.321  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.705  -2.572  -0.289  1.00  0.00           H  
CONECT    1    2    2    6   15
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   14
CONECT    5    6    6    7
CONECT    6   18
CONECT    7    8   19
CONECT    8    9    9   13
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14
END
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SMILES for HMDB0302434 (Phenols)

N1C2=CC=CC=C2SC2=CC=CC=C12
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INCHI for HMDB0302434 (Phenols)

InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
10H-PhenothiazinChEBI
Dibenzo-1,4-thiazineChEBI
ThiodiphenylaminKegg
NemazineKegg
PhenosanMeSH
PhenothiazineChEBI
Chemical FormulaC12H9NS
Average Molecular Weight199.27
Monoisotopic Molecular Weight199.045570468
IUPAC Name10H-phenothiazine
Traditional Namephenothiazine
CAS Registry NumberNot Available
SMILES
N1C2=CC=CC=C2SC2=CC=CC=C12
InChI Identifier
InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
InChI KeyWJFKNYWRSNBZNX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazines
Sub ClassPhenothiazines
Direct ParentPhenothiazines
Alternative Parents
Substituents
  • Phenothiazine
  • Diarylthioether
  • Aryl thioether
  • Benzenoid
  • Para-thiazine
  • Azacycle
  • Thioether
  • Secondary amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.19ALOGPS
logP3.63ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)17.91ChemAxon
pKa (Strongest Basic)-0.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.17 m³·mol⁻¹ChemAxon
Polarizability21.6 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
AllCCS[M+H]+141.42932859911
AllCCS[M+H-H2O]+137.18132859911
AllCCS[M+Na]+146.52632859911
AllCCS[M+NH4]+145.38632859911
AllCCS[M-H]-140.11632859911
AllCCS[M+Na-2H]-139.65632859911
AllCCS[M+HCOO]-139.23732859911
DeepCCS[M-2H]-167.67630932474
DeepCCS[M+Na]+143.13930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202217.0068 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.82 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2359.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid598.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid189.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid398.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid376.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid727.8 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 Acid817.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)467.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1549.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid478.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1216.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid484.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid451.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate540.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA413.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water73.2 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phenols,1TMS,isomer #1C[Si](C)(C)N1C2=CC=CC=C2SC2=CC=CC=C211926.7Semi standard non polar33892256
Phenols,1TMS,isomer #1C[Si](C)(C)N1C2=CC=CC=C2SC2=CC=CC=C211996.6Standard non polar33892256
Phenols,1TMS,isomer #1C[Si](C)(C)N1C2=CC=CC=C2SC2=CC=CC=C212594.4Standard polar33892256
Phenols,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2SC2=CC=CC=C212139.7Semi standard non polar33892256
Phenols,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2SC2=CC=CC=C212232.2Standard non polar33892256
Phenols,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2SC2=CC=CC=C212683.4Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenols LC-ESI-qTof , Positive-QTOFsplash10-0006-2920000000-abe97627fbae89daa0db2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenols , positive-QTOFsplash10-014j-2900000000-0c8015640d3d05a50f862017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenols 10V, Positive-QTOFsplash10-0udi-0090000000-f871f1f4e4035ca08e432016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenols 20V, Positive-QTOFsplash10-0udi-0090000000-10138bf689086859ce012016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenols 40V, Positive-QTOFsplash10-0udi-1190000000-a864868e6f69587ba8342016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenols 10V, Negative-QTOFsplash10-0002-0900000000-6c65004e807d3dd3660a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenols 20V, Negative-QTOFsplash10-0002-0900000000-df6a8a1013bd0e3f18ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenols 40V, Negative-QTOFsplash10-0002-0900000000-2ac34f8991a9425603b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenols 10V, Negative-QTOFsplash10-0002-0900000000-22361d1ea457e982e0312021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenols 20V, Negative-QTOFsplash10-0002-0900000000-22361d1ea457e982e0312021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenols 40V, Negative-QTOFsplash10-0002-0900000000-67ed5edaec4029c8a59f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenols 10V, Positive-QTOFsplash10-0udi-0090000000-e5eb192d1c4232676b802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenols 20V, Positive-QTOFsplash10-0udi-0090000000-e5eb192d1c4232676b802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenols 40V, Positive-QTOFsplash10-0fdk-0900000000-5eb5614cc027c3fe5ac82021-10-21Wishart 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 IDDB11447
Phenol Explorer Compound IDNot Available
FooDB IDFDB004562
KNApSAcK IDC00012496
Chemspider ID21106365
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenothiazine
METLIN IDNot Available
PubChem Compound7108
PDB IDNot Available
ChEBI ID37931
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1273441
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available