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Showing metabocard for 8-Chlorotheophylline (HMDB0247429)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:26:10 UTC
Update Date2021-09-26 22:57:07 UTC
HMDB IDHMDB0247429
Secondary Accession NumbersNone
Metabolite Identification
Common Name8-Chlorotheophylline
Description8-Chlorotheophylline, also known as S8CT, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review a significant number of articles have been published on 8-Chlorotheophylline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-chlorotheophylline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Chlorotheophylline 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 HMDB0247429 (8-Chlorotheophylline)


  Mrv0541 05041404592D          

 14 15  0  0  0  0            999 V2000
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  2  0  0  0  0
 14  7  2  0  0  0  0
M  END
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3D MOL for HMDB0247429 (8-Chlorotheophylline)

HMDB0247429
     RDKit          3D
8-Chlorotheophylline
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.0474   -0.7701   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.3185   -0.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    0.9709   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.7872   -0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    1.4352   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    2.6245   -0.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    2.5212   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    3.7792   -0.3791 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    1.2197   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    0.5287   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.7630    0.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -1.6991    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -1.1721    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -2.3843    0.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -1.8738   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -0.3120    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -0.4503   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    0.7826    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -2.2328   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -2.4784    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -1.1949    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13  2  1  0
 10  5  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  9 18  1  0
 12 19  1  0
 12 20  1  0
 12 21  1  0
M  END
Download

3D SDF for HMDB0247429 (8-Chlorotheophylline)


  Mrv0541 05041404592D          

 14 15  0  0  0  0            999 V2000
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  2  0  0  0  0
 14  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247429

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=C(N=C(Cl)N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

> <INCHI_KEY>
RYIGNEOBDRVTHA-UHFFFAOYSA-N

> <FORMULA>
C7H7ClN4O2

> <MOLECULAR_WEIGHT>
214.609

> <EXACT_MASS>
214.025753195

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.354059188616656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.10537535166666644

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.689091313343596

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14046295622032068

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
48.6507

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-chlorotheophylline

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247429 (8-Chlorotheophylline)

HMDB0247429
     RDKit          3D
8-Chlorotheophylline
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.0474   -0.7701   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.3185   -0.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    0.9709   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.7872   -0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    1.4352   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    2.6245   -0.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    2.5212   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    3.7792   -0.3791 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    1.2197   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    0.5287   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.7630    0.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -1.6991    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -1.1721    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -2.3843    0.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -1.8738   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -0.3120    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -0.4503   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    0.7826    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -2.2328   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -2.4784    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -1.1949    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13  2  1  0
 10  5  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  9 18  1  0
 12 19  1  0
 12 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0247429 (8-Chlorotheophylline)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    4    5    9                                                  
CONECT    4    3   10   11                                                  
CONECT    5    3   12   13                                                  
CONECT    6    8    9   10                                                  
CONECT    7   11   12   14                                                  
CONECT    8    6                                                            
CONECT    9    3    6                                                       
CONECT   10    4    6                                                       
CONECT   11    1    4    7                                                  
CONECT   12    2    5    7                                                  
CONECT   13    5                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0247429 (8-Chlorotheophylline)

COMPND    HMDB0247429
HETATM    1  C1  UNL     1       3.047  -0.770  -0.176  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.655  -0.318  -0.117  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.332   0.971  -0.319  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.242   1.787  -0.560  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.027   1.435  -0.271  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.569   2.624  -0.427  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.905   2.521  -0.273  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -3.117   3.779  -0.379  1.00  0.00          CL  
HETATM    9  N3  UNL     1      -2.132   1.220  -0.013  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.974   0.529  -0.005  1.00  0.00           C  
HETATM   11  N4  UNL     1      -0.635  -0.763   0.196  1.00  0.00           N  
HETATM   12  C6  UNL     1      -1.701  -1.699   0.475  1.00  0.00           C  
HETATM   13  C7  UNL     1       0.646  -1.172   0.141  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.973  -2.384   0.328  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.038  -1.874  -0.039  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.634  -0.312   0.672  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.551  -0.450  -1.097  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.068   0.783   0.162  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.053  -2.233  -0.423  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.399  -2.478   1.208  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.594  -1.195   0.919  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   13
CONECT    3    4    4    5
CONECT    5    6   10   10
CONECT    6    7    7
CONECT    7    8    9
CONECT    9   10   18
CONECT   10   11
CONECT   11   12   13
CONECT   12   19   20   21
CONECT   13   14   14
END
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SMILES for HMDB0247429 (8-Chlorotheophylline)

CN1C2=C(N=C(Cl)N2)C(=O)N(C)C1=O
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INCHI for HMDB0247429 (8-Chlorotheophylline)

InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-Dimethyl-8-chloroxanthineChEBI
8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dioneChEBI
Sodium-8-chlorotheophyllineHMDB
S8CTHMDB
8-Chlorotheophylline, sodium saltHMDB
Chemical FormulaC7H7ClN4O2
Average Molecular Weight214.609
Monoisotopic Molecular Weight214.025753195
IUPAC Name8-chloro-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
Traditional Name8-chlorotheophylline
CAS Registry NumberNot Available
SMILES
CN1C2=C(N=C(Cl)N2)C(=O)N(C)C1=O
InChI Identifier
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChI KeyRYIGNEOBDRVTHA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Xanthine
  • 6-oxopurine
  • Purinone
  • Alkaloid or derivatives
  • Pyrimidone
  • Aryl chloride
  • Aryl halide
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Urea
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.44ALOGPS
logP0.11ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)8.69ChemAxon
pKa (Strongest Basic)-0.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.65 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.29430932474
DeepCCS[M-H]-136.89930932474
DeepCCS[M-2H]-171.62930932474
DeepCCS[M+Na]+146.08830932474
AllCCS[M+H]+143.332859911
AllCCS[M+H-H2O]+139.232859911
AllCCS[M+NH4]+147.032859911
AllCCS[M+Na]+148.132859911
AllCCS[M-H]-141.132859911
AllCCS[M+Na-2H]-141.532859911
AllCCS[M+HCOO]-142.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.3268 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.62 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1277.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid329.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid118.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid208.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid78.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid344.3 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 Acid380.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)136.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid819.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid371.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1065.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid276.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid290.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate450.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA321.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water84.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-ChlorotheophyllineCN1C2=C(N=C(Cl)N2)C(=O)N(C)C1=O2406.8Standard polar33892256
8-ChlorotheophyllineCN1C2=C(N=C(Cl)N2)C(=O)N(C)C1=O2093.0Standard non polar33892256
8-ChlorotheophyllineCN1C2=C(N=C(Cl)N2)C(=O)N(C)C1=O2086.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Chlorotheophylline,1TMS,isomer #1CN1C(=O)C2=C(N([Si](C)(C)C)C(Cl)=N2)N(C)C1=O2006.9Semi standard non polar33892256
8-Chlorotheophylline,1TMS,isomer #1CN1C(=O)C2=C(N([Si](C)(C)C)C(Cl)=N2)N(C)C1=O2099.1Standard non polar33892256
8-Chlorotheophylline,1TMS,isomer #1CN1C(=O)C2=C(N([Si](C)(C)C)C(Cl)=N2)N(C)C1=O2704.6Standard polar33892256
8-Chlorotheophylline,1TBDMS,isomer #1CN1C(=O)C2=C(N([Si](C)(C)C(C)(C)C)C(Cl)=N2)N(C)C1=O2240.0Semi standard non polar33892256
8-Chlorotheophylline,1TBDMS,isomer #1CN1C(=O)C2=C(N([Si](C)(C)C(C)(C)C)C(Cl)=N2)N(C)C1=O2313.0Standard non polar33892256
8-Chlorotheophylline,1TBDMS,isomer #1CN1C(=O)C2=C(N([Si](C)(C)C(C)(C)C)C(Cl)=N2)N(C)C1=O2713.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Chlorotheophylline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-1900000000-e2b83fe635d076ddc4f22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Chlorotheophylline 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 - 8-Chlorotheophylline 10V, Positive-QTOFsplash10-014i-0090000000-a0344a03e9a2800908992019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Chlorotheophylline 20V, Positive-QTOFsplash10-066r-0960000000-90b0457a4008057e096e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Chlorotheophylline 40V, Positive-QTOFsplash10-0059-9800000000-cf2ce33acb02466b8bdb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Chlorotheophylline 10V, Negative-QTOFsplash10-03di-0090000000-19e588057b5718f99e9c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Chlorotheophylline 20V, Negative-QTOFsplash10-03di-0590000000-03b5cffda9b2c3baf8182019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Chlorotheophylline 40V, Negative-QTOFsplash10-0pdi-9600000000-9d00883a617ae9abfe9f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Chlorotheophylline 10V, Positive-QTOFsplash10-014i-0090000000-676adaf946c311e7a0252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Chlorotheophylline 20V, Positive-QTOFsplash10-014i-0390000000-f076353f198f7b9c21162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Chlorotheophylline 40V, Positive-QTOFsplash10-0ue9-0900000000-4e32070d3404c4b767182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Chlorotheophylline 10V, Negative-QTOFsplash10-03di-0090000000-ffc0ade7b782ecb20de12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Chlorotheophylline 20V, Negative-QTOFsplash10-03di-4290000000-f36e973f4b30040315d92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Chlorotheophylline 40V, Negative-QTOFsplash10-001i-9200000000-77490b7a37f11ea6ba502021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 NMR13C NMR Spectrum (1D, 200 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, 300 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 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 NMR1H NMR Spectrum (1D, 600 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, 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 ID10211
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link8-Chlorotheophylline
METLIN IDNot Available
PubChem Compound10661
PDB IDNot Available
ChEBI ID59771
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1838361
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 ]