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Showing metabocard for 3-Chloro-4,4-dimethyl-2-oxazolidinone (HMDB0245835)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:53:02 UTC
Update Date2021-09-26 22:54:32 UTC
HMDB IDHMDB0245835
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Chloro-4,4-dimethyl-2-oxazolidinone
Description3-Chloro-4,4-dimethyl-2-oxazolidinone, also known as 3-CDO or agent I, belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group. Based on a literature review a significant number of articles have been published on 3-Chloro-4,4-dimethyl-2-oxazolidinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-chloro-4,4-dimethyl-2-oxazolidinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Chloro-4,4-dimethyl-2-oxazolidinone 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 HMDB0245835 (3-Chloro-4,4-dimethyl-2-oxazolidinone)


  Mrv1652309112100532D          

  9  9  0  0  0  0            999 V2000
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
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3D MOL for HMDB0245835 (3-Chloro-4,4-dimethyl-2-oxazolidinone)

HMDB0245835
     RDKit          3D
3-Chloro-4,4-dimethyl-2-oxazolidinone
 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.7126   -0.5271    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    0.0137   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.1222   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    1.4140    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    1.1835    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    0.0065    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.3833    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -0.7117   -0.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -2.1026   -1.4072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -0.2380    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -0.1584    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -1.6358    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    0.3334   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    0.2690   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -1.2147   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    2.1111    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    1.7626   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
M  END
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3D SDF for HMDB0245835 (3-Chloro-4,4-dimethyl-2-oxazolidinone)


  Mrv1652309112100532D          

  9  9  0  0  0  0            999 V2000
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245835

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)COC(=O)N1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5H8ClNO2/c1-5(2)3-9-4(8)7(5)6/h3H2,1-2H3

> <INCHI_KEY>
HUPNLWZFGMGNKB-UHFFFAOYSA-N

> <FORMULA>
C5H8ClNO2

> <MOLECULAR_WEIGHT>
149.57

> <EXACT_MASS>
149.0243562

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.39833134782873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-4,4-dimethyl-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
1.1005202076666665

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
33.410500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-4,4-dimethyl-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245835 (3-Chloro-4,4-dimethyl-2-oxazolidinone)

HMDB0245835
     RDKit          3D
3-Chloro-4,4-dimethyl-2-oxazolidinone
 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.7126   -0.5271    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    0.0137   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.1222   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    1.4140    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    1.1835    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    0.0065    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.3833    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -0.7117   -0.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -2.1026   -1.4072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -0.2380    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -0.1584    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -1.6358    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    0.3334   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    0.2690   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -1.2147   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    2.1111    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    1.7626   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
M  END
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PDB for HMDB0245835 (3-Chloro-4,4-dimethyl-2-oxazolidinone)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    8 Cl   UNK     0      -1.651   1.651   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7    9                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2    8                                                  
CONECT    8    7                                                            
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0245835 (3-Chloro-4,4-dimethyl-2-oxazolidinone)

COMPND    HMDB0245835
HETATM    1  C1  UNL     1      -0.713  -0.527   1.230  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.227   0.014  -0.079  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.281  -0.122  -1.134  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.297   1.414   0.061  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.479   1.183   0.827  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.015   0.007   0.317  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.201  -0.383   0.452  1.00  0.00           O  
HETATM    8  N1  UNL     1       0.988  -0.712  -0.402  1.00  0.00           N  
HETATM    9 CL1  UNL     1       1.170  -2.103  -1.407  1.00  0.00          CL  
HETATM   10  H1  UNL     1      -1.764  -0.238   1.378  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.068  -0.158   2.065  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.667  -1.636   1.169  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.210   0.333  -0.739  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.978   0.269  -2.104  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.504  -1.215  -1.234  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.391   2.111   0.539  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.653   1.763  -0.938  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4    8
CONECT    3   13   14   15
CONECT    4    5   16   17
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9
END
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SMILES for HMDB0245835 (3-Chloro-4,4-dimethyl-2-oxazolidinone)

CC1(C)COC(=O)N1Cl
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INCHI for HMDB0245835 (3-Chloro-4,4-dimethyl-2-oxazolidinone)

InChI=1S/C5H8ClNO2/c1-5(2)3-9-4(8)7(5)6/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-CDOHMDB
Agent IHMDB
Chemical FormulaC5H8ClNO2
Average Molecular Weight149.57
Monoisotopic Molecular Weight149.0243562
IUPAC Name3-chloro-4,4-dimethyl-1,3-oxazolidin-2-one
Traditional Name3-chloro-4,4-dimethyl-1,3-oxazolidin-2-one
CAS Registry NumberNot Available
SMILES
CC1(C)COC(=O)N1Cl
InChI Identifier
InChI=1S/C5H8ClNO2/c1-5(2)3-9-4(8)7(5)6/h3H2,1-2H3
InChI KeyHUPNLWZFGMGNKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassOxazolidines
Direct ParentOxazolidinones
Alternative Parents
Substituents
  • Oxazolidinone
  • Carbonic acid derivative
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP-2ALOGPS
logP1.1ChemAxon
logS0.01ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.41 m³·mol⁻¹ChemAxon
Polarizability13.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.95430932474
DeepCCS[M-H]-128.83730932474
DeepCCS[M-2H]-164.85930932474
DeepCCS[M+Na]+139.62230932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.732859911
AllCCS[M+NH4]+133.332859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-126.732859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-131.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.0663 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.49 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1531.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid417.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid141.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid265.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid78.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid384.9 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 Acid542.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)108.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid851.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid330.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1112.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid304.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid297.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate470.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA391.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water72.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Chloro-4,4-dimethyl-2-oxazolidinoneCC1(C)COC(=O)N1Cl1863.8Standard polar33892256
3-Chloro-4,4-dimethyl-2-oxazolidinoneCC1(C)COC(=O)N1Cl1095.3Standard non polar33892256
3-Chloro-4,4-dimethyl-2-oxazolidinoneCC1(C)COC(=O)N1Cl1213.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chloro-4,4-dimethyl-2-oxazolidinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-e30374f3bd6ad6bfbff32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chloro-4,4-dimethyl-2-oxazolidinone 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 - 3-Chloro-4,4-dimethyl-2-oxazolidinone 10V, Positive-QTOFsplash10-0udi-1900000000-90c097a20eadc020a6b02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4,4-dimethyl-2-oxazolidinone 20V, Positive-QTOFsplash10-0pb9-9800000000-2f875ef84abf00d70afe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4,4-dimethyl-2-oxazolidinone 40V, Positive-QTOFsplash10-054o-9000000000-481e34ce965406359ad52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4,4-dimethyl-2-oxazolidinone 10V, Negative-QTOFsplash10-0002-1900000000-4df531c64bad44722b912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4,4-dimethyl-2-oxazolidinone 20V, Negative-QTOFsplash10-0002-4900000000-6344bf8c8ccba98a2a502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4,4-dimethyl-2-oxazolidinone 40V, Negative-QTOFsplash10-002g-9200000000-3ba5936dac46843b33982021-10-12Wishart 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 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 NMR13C NMR Spectrum (1D, 500 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, 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 NMR1H NMR Spectrum (1D, 800 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 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 ID83380
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92357
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 ]