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Showing metabocard for Chiniofon (HMDB0247438)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:26:42 UTC
Update Date2021-09-26 22:57:08 UTC
HMDB IDHMDB0247438
Secondary Accession NumbersNone
Metabolite Identification
Common NameChiniofon
DescriptionChiniofon, also known as ferron or iodoquinoleine, belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group. Based on a literature review a significant number of articles have been published on Chiniofon. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chiniofon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chiniofon 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 HMDB0247438 (Chiniofon)


  Mrv1572004221605072D          

 16 17  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
    0.7145    2.0625    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
    2.8579    0.8250    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
Download

3D MOL for HMDB0247438 (Chiniofon)

HMDB0247438
     RDKit          3D
Chiniofon
 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.4324   -3.0730    1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -2.3865   -0.0280 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4995   -2.7192   -0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -2.9865   -1.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.6524    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    0.1771    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    1.5478    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    2.7510    0.4492 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660    2.1445    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    3.5209    0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    1.3226    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    1.8713    0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.0886   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -0.2970   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -0.8882   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -0.0566    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -3.7944   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512   -0.3010    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    4.1326    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    1.5005   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -0.9485   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264   -1.9537   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 16 11  1  0
  4 17  1  0
  6 18  1  0
 10 19  1  0
 13 20  1  0
 14 21  1  0
 15 22  1  0
M  END
Download

3D SDF for HMDB0247438 (Chiniofon)


  Mrv1572004221605072D          

 16 17  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
    0.7145    2.0625    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
    2.8579    0.8250    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247438

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2N=CC=CC2=C(C=C1I)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)

> <INCHI_KEY>
ZBJWWKFMHOAPNS-UHFFFAOYSA-N

> <FORMULA>
C9H6INO4S

> <MOLECULAR_WEIGHT>
351.11

> <EXACT_MASS>
350.90622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
25.772422187693437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-7-iodoquinoline-5-sulfonic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.579903540092808

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.417079117824733

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.368492964389188

> <JCHEM_PKA_STRONGEST_BASIC>
2.8205839608657466

> <JCHEM_POLAR_SURFACE_AREA>
87.49000000000001

> <JCHEM_REFRACTIVITY>
65.9452

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ferron

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247438 (Chiniofon)

HMDB0247438
     RDKit          3D
Chiniofon
 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.4324   -3.0730    1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -2.3865   -0.0280 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4995   -2.7192   -0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -2.9865   -1.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.6524    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    0.1771    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    1.5478    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    2.7510    0.4492 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660    2.1445    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    3.5209    0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    1.3226    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    1.8713    0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.0886   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -0.2970   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -0.8882   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -0.0566    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -3.7944   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512   -0.3010    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    4.1326    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    1.5005   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -0.9485   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264   -1.9537   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 16 11  1  0
  4 17  1  0
  6 18  1  0
 10 19  1  0
 13 20  1  0
 14 21  1  0
 15 22  1  0
M  END
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PDB for HMDB0247438 (Chiniofon)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         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  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  I   UNK     0       8.002   4.620   0.000  0.00  0.00           I+0
HETATM   11  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.795  -0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.875   0.000   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       5.335   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1   11                                                       
CONECT    4    6    7                                                       
CONECT    5    2    7    8                                                  
CONECT    6    4    9   10                                                  
CONECT    7    4    5   16                                                  
CONECT    8    5    9   11                                                  
CONECT    9    6    8   12                                                  
CONECT   10    6                                                            
CONECT   11    3    8                                                       
CONECT   12    9                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15   16                                                            
CONECT   16    7   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0247438 (Chiniofon)

COMPND    HMDB0247438
HETATM    1  O1  UNL     1      -0.432  -3.073   1.169  1.00  0.00           O  
HETATM    2  S1  UNL     1      -1.033  -2.386  -0.028  1.00  0.00           S  
HETATM    3  O2  UNL     1      -2.499  -2.719  -0.019  1.00  0.00           O  
HETATM    4  O3  UNL     1      -0.387  -2.987  -1.457  1.00  0.00           O  
HETATM    5  C1  UNL     1      -0.874  -0.652   0.080  1.00  0.00           C  
HETATM    6  C2  UNL     1      -1.979   0.177   0.195  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.810   1.548   0.278  1.00  0.00           C  
HETATM    8  I1  UNL     1      -3.496   2.751   0.449  1.00  0.00           I  
HETATM    9  C4  UNL     1      -0.566   2.144   0.252  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.393   3.521   0.335  1.00  0.00           O  
HETATM   11  C5  UNL     1       0.534   1.323   0.138  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.771   1.871   0.108  1.00  0.00           N  
HETATM   13  C6  UNL     1       2.861   1.089  -0.003  1.00  0.00           C  
HETATM   14  C7  UNL     1       2.727  -0.297  -0.089  1.00  0.00           C  
HETATM   15  C8  UNL     1       1.472  -0.888  -0.061  1.00  0.00           C  
HETATM   16  C9  UNL     1       0.370  -0.057   0.054  1.00  0.00           C  
HETATM   17  H1  UNL     1      -0.901  -3.794  -1.703  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.951  -0.301   0.215  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.195   4.133   0.419  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.863   1.500  -0.029  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.593  -0.948  -0.179  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.326  -1.954  -0.125  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   17
CONECT    5    6    6   16
CONECT    6    7   18
CONECT    7    8    9    9
CONECT    9   10   11
CONECT   10   19
CONECT   11   12   12   16
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   21
CONECT   15   16   16   22
END
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SMILES for HMDB0247438 (Chiniofon)

OC1=C2N=CC=CC2=C(C=C1I)S(O)(=O)=O
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INCHI for HMDB0247438 (Chiniofon)

InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
8-Hydroxy-7-iodoquinoline-5-sulfonateHMDB
8-Hydroxy-7-iodoquinoline-5-sulphonateHMDB
8-Hydroxy-7-iodoquinoline-5-sulphonic acidHMDB
FerronHMDB
IodoquinoleineHMDB
7-Iodo-8-hydroxyquinoline-5-sulfonic acidHMDB
8-Hydroxy-7-iodo-5-quinolinesulfonic acidHMDB
Chemical FormulaC9H6INO4S
Average Molecular Weight351.11
Monoisotopic Molecular Weight350.90622
IUPAC Name8-hydroxy-7-iodoquinoline-5-sulfonic acid
Traditional Nameferron
CAS Registry NumberNot Available
SMILES
OC1=C2N=CC=CC2=C(C=C1I)S(O)(=O)=O
InChI Identifier
InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)
InChI KeyZBJWWKFMHOAPNS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassHydroxyquinolines
Direct ParentHydroxyquinolines
Alternative Parents
Substituents
  • Haloquinoline
  • Hydroxyquinoline
  • 8-hydroxyquinoline
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • 2-iodophenol
  • Aryl halide
  • Aryl iodide
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azacycle
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-0.08ALOGPS
logP-0.58ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-4.4ChemAxon
pKa (Strongest Basic)2.82ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.49 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.95 m³·mol⁻¹ChemAxon
Polarizability25.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.3730932474
DeepCCS[M-H]-152.01230932474
DeepCCS[M-2H]-186.48630932474
DeepCCS[M+Na]+161.18230932474
AllCCS[M+H]+169.332859911
AllCCS[M+H-H2O]+165.832859911
AllCCS[M+NH4]+172.532859911
AllCCS[M+Na]+173.432859911
AllCCS[M-H]-151.132859911
AllCCS[M+Na-2H]-151.632859911
AllCCS[M+HCOO]-152.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChiniofonOC1=C2N=CC=CC2=C(C=C1I)S(O)(=O)=O3650.6Standard polar33892256
ChiniofonOC1=C2N=CC=CC2=C(C=C1I)S(O)(=O)=O1754.1Standard non polar33892256
ChiniofonOC1=C2N=CC=CC2=C(C=C1I)S(O)(=O)=O2475.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Chiniofon,2TMS,isomer #1C[Si](C)(C)OC1=C(I)C=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CN=C122526.9Semi standard non polar33892256
Chiniofon,2TMS,isomer #1C[Si](C)(C)OC1=C(I)C=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CN=C122485.1Standard non polar33892256
Chiniofon,2TMS,isomer #1C[Si](C)(C)OC1=C(I)C=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CN=C122783.8Standard polar33892256
Chiniofon,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(I)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CN=C123006.9Semi standard non polar33892256
Chiniofon,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(I)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CN=C122988.6Standard non polar33892256
Chiniofon,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(I)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CN=C122924.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chiniofon GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kmi-1279000000-166199c87b6474293c5f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chiniofon GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chiniofon GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chiniofon GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chiniofon GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chiniofon GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chiniofon 10V, Positive-QTOFsplash10-0udi-0009000000-aa5744bd5b375e9532422016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chiniofon 20V, Positive-QTOFsplash10-0udi-0019000000-992445e24700c74d228a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chiniofon 40V, Positive-QTOFsplash10-00di-1193000000-67188153a01e591965b22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chiniofon 10V, Negative-QTOFsplash10-0002-0009000000-5cc1ca8024103ea272522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chiniofon 20V, Negative-QTOFsplash10-00kb-0049000000-dd1757c980bf2ab923a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chiniofon 40V, Negative-QTOFsplash10-014i-0196000000-4b8f132316536bb0295c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chiniofon 10V, Positive-QTOFsplash10-0udi-0009000000-c13c764e2e661f8044932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chiniofon 20V, Positive-QTOFsplash10-0udi-0009000000-c13c764e2e661f8044932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chiniofon 40V, Positive-QTOFsplash10-0a59-3292000000-06032ebadb80cbb8688c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chiniofon 10V, Negative-QTOFsplash10-0002-0009000000-01b660cd35082e5657ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chiniofon 20V, Negative-QTOFsplash10-0002-0009000000-01b660cd35082e5657ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chiniofon 40V, Negative-QTOFsplash10-004i-2911000000-9f7f7c1263b24f6cf6802021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID10575
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChiniofon
METLIN IDNot Available
PubChem Compound11043
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 ]