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Showing metabocard for 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone (HMDB0245833)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:52:56 UTC
Update Date2021-09-26 22:54:32 UTC
HMDB IDHMDB0245833
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone
Description3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone, also known as mutagen X or 3-DCHFO, belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review a significant number of articles have been published on 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5h)-furanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 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 HMDB0245833 (3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone)


  Mrv1533004241522592D          

 11 11  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245833 (3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone)

HMDB0245833
     RDKit          3D
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.6470    1.6669    1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    0.8966    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -0.2966   -0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -0.7994   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -2.0867   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    0.1733   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.0792   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -1.3639    0.5769 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    1.5782    0.3655 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    1.1603    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507    2.5689    1.3106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -0.8232   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -2.7375   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.0162   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10  2  1  0
  4 12  1  0
  5 13  1  0
  7 14  1  0
M  END
Download

3D SDF for HMDB0245833 (3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone)


  Mrv1533004241522592D          

 11 11  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245833

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1OC(=O)C(Cl)=C1C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H

> <INCHI_KEY>
WNTRMRXAGJOLCU-UHFFFAOYSA-N

> <FORMULA>
C5H3Cl3O3

> <MOLECULAR_WEIGHT>
217.43

> <EXACT_MASS>
215.9147771

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
16.453814816536337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-4-(dichloromethyl)-5-hydroxy-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.5472261976666668

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.734295894137597

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.728205311960213

> <JCHEM_PKA_STRONGEST_BASIC>
-4.336303100859918

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
41.2304

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mutagen X

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245833 (3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone)

HMDB0245833
     RDKit          3D
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.6470    1.6669    1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    0.8966    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -0.2966   -0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -0.7994   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -2.0867   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    0.1733   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.0792   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -1.3639    0.5769 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    1.5782    0.3655 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    1.1603    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507    2.5689    1.3106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -0.8232   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -2.7375   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.0162   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10  2  1  0
  4 12  1  0
  5 13  1  0
  7 14  1  0
M  END
Download

PDB for HMDB0245833 (3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    7 Cl   UNK     0       2.735  -1.536   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       4.091   3.157   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       4.915   0.620   0.000  0.00  0.00          Cl+0
HETATM   11  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1                                                       
CONECT    7    3                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0245833 (3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone)

COMPND    HMDB0245833
HETATM    1  O1  UNL     1       2.647   1.667   1.063  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.777   0.897   0.555  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.946  -0.297  -0.104  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.729  -0.799  -0.490  1.00  0.00           C  
HETATM    5  O3  UNL     1       0.465  -2.087  -0.034  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.280   0.173  -0.027  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.774   0.079  -0.204  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -2.429  -1.364   0.577  1.00  0.00          CL  
HETATM    9 CL2  UNL     1      -2.489   1.578   0.365  1.00  0.00          CL  
HETATM   10  C5  UNL     1       0.348   1.160   0.583  1.00  0.00           C  
HETATM   11 CL3  UNL     1      -0.451   2.569   1.311  1.00  0.00          CL  
HETATM   12  H1  UNL     1       0.636  -0.823  -1.611  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.824  -2.738  -0.677  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.948  -0.016  -1.307  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4
CONECT    4    5    6   12
CONECT    5   13
CONECT    6    7   10   10
CONECT    7    8    9   14
CONECT   10   11
END
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SMILES for HMDB0245833 (3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone)

OC1OC(=O)C(Cl)=C1C(Cl)Cl
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INCHI for HMDB0245833 (3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone)

InChI=1S/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Mutagen XHMDB
3-DCHFOHMDB
MX MutagenHMDB
Chemical FormulaC5H3Cl3O3
Average Molecular Weight217.43
Monoisotopic Molecular Weight215.9147771
IUPAC Name3-chloro-4-(dichloromethyl)-5-hydroxy-2,5-dihydrofuran-2-one
Traditional Namemutagen X
CAS Registry NumberNot Available
SMILES
OC1OC(=O)C(Cl)=C1C(Cl)Cl
InChI Identifier
InChI=1S/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H
InChI KeyWNTRMRXAGJOLCU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Hemiacetal
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Vinyl chloride
  • Vinyl halide
  • Chloroalkene
  • Haloalkene
  • Alkyl halide
  • Alkyl chloride
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP1.19ALOGPS
logP1.55ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)10.73ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.23 m³·mol⁻¹ChemAxon
Polarizability16.45 ųChemAxon
Number of Rings1ChemAxon
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]+139.68530932474
DeepCCS[M-H]-136.78330932474
DeepCCS[M-2H]-172.88830932474
DeepCCS[M+Na]+148.42630932474
AllCCS[M+H]+140.832859911
AllCCS[M+H-H2O]+136.832859911
AllCCS[M+NH4]+144.532859911
AllCCS[M+Na]+145.632859911
AllCCS[M-H]-133.732859911
AllCCS[M+Na-2H]-135.132859911
AllCCS[M+HCOO]-136.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanoneOC1OC(=O)C(Cl)=C1C(Cl)Cl2612.2Standard polar33892256
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanoneOC1OC(=O)C(Cl)=C1C(Cl)Cl1542.8Standard non polar33892256
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanoneOC1OC(=O)C(Cl)=C1C(Cl)Cl1565.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-007o-7900000000-b53b24a1b401c43305f92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 10V, Positive-QTOFsplash10-01b9-1980000000-3243b4301368765d26d72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 20V, Positive-QTOFsplash10-014i-1390000000-2b41c2ec9a80d5a44ebb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 40V, Positive-QTOFsplash10-000x-2900000000-c750d872ac441bea2f652016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 10V, Negative-QTOFsplash10-03k9-1970000000-5a5bc82be3251bb7f9ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 20V, Negative-QTOFsplash10-014i-0910000000-f7211eaae43ec8f3f4b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 40V, Negative-QTOFsplash10-00fr-8900000000-69e8fe442b52f309abb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 10V, Positive-QTOFsplash10-014i-0090000000-197395245112c78223532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 20V, Positive-QTOFsplash10-014i-1390000000-6e0df66920926332032e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 40V, Positive-QTOFsplash10-0006-2900000000-3e5d7c74a9948e31c2fb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 10V, Negative-QTOFsplash10-03di-0290000000-30ad6f46d095c110ace42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 20V, Negative-QTOFsplash10-03di-2490000000-9f6aeca0274fa258e48b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 40V, Negative-QTOFsplash10-001u-9410000000-52c09a49ad9e594df2802021-10-12Wishart 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 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 NMR13C NMR Spectrum (1D, 400 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 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 NMR13C NMR Spectrum (1D, 700 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, 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 ID48451
KEGG Compound IDC19205
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMutagen X
METLIN IDNot Available
PubChem Compound53665
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 ]