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Showing metabocard for 1H-Indene-1,2(3H)-dione (HMDB0244733)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:52:18 UTC
Update Date2021-09-26 22:52:40 UTC
HMDB IDHMDB0244733
Secondary Accession NumbersNone
Metabolite Identification
Common Name1H-Indene-1,2(3H)-dione
Description2,3-dihydro-1H-indene-1,2-dione belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Based on a literature review very few articles have been published on 2,3-dihydro-1H-indene-1,2-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-indene-1,2(3h)-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Indene-1,2(3H)-dione 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 HMDB0244733 (1H-Indene-1,2(3H)-dione)


  Mrv1652309102123522D          

 11 12  0  0  0  0            999 V2000
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
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3D MOL for HMDB0244733 (1H-Indene-1,2(3H)-dione)

HMDB0244733
     RDKit          3D
1H-Indene-1,2(3H)-dione
 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.6282    0.2379   -0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    0.1625   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -0.5198    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.3185    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -0.7402    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -0.4534    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.2825   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    0.7092   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.4158   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    0.7488   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.4073   -2.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -1.5922    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.0371    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -1.3206    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -0.7941    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    0.5251   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    1.2867   -2.0023 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10  2  1  0
  9  4  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0244733 (1H-Indene-1,2(3H)-dione)


  Mrv1652309102123522D          

 11 12  0  0  0  0            999 V2000
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244733

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2

> <INCHI_KEY>
WFFZGYRTVIPBFN-UHFFFAOYSA-N

> <FORMULA>
C9H6O2

> <MOLECULAR_WEIGHT>
146.145

> <EXACT_MASS>
146.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.386432322378008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-indene-1,2-dione

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.681207006

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.25350529814052

> <JCHEM_PKA_STRONGEST_BASIC>
-8.29649240397699

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
40.47070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H-indene-1,2-dione

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244733 (1H-Indene-1,2(3H)-dione)

HMDB0244733
     RDKit          3D
1H-Indene-1,2(3H)-dione
 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.6282    0.2379   -0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    0.1625   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -0.5198    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.3185    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -0.7402    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -0.4534    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.2825   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    0.7092   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.4158   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    0.7488   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.4073   -2.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -1.5922    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.0371    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -1.3206    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -0.7941    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    0.5251   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    1.2867   -2.0023 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10  2  1  0
  9  4  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0244733 (1H-Indene-1,2(3H)-dione)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    1   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0244733 (1H-Indene-1,2(3H)-dione)

COMPND    HMDB0244733
HETATM    1  O1  UNL     1      -3.628   0.238  -0.469  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.384   0.163  -0.318  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.681  -0.520   0.780  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.229  -0.318   0.499  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.898  -0.740   1.195  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.179  -0.453   0.775  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.297   0.282  -0.387  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.193   0.709  -1.090  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.095   0.416  -0.659  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.406   0.749  -1.220  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.649   1.407  -2.268  1.00  0.00           O  
HETATM   12  H1  UNL     1      -1.955  -1.592   0.735  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.959  -0.037   1.727  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.809  -1.321   2.111  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.050  -0.794   1.336  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.302   0.525  -0.744  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.258   1.287  -2.002  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   12   13
CONECT    4    5    5    9
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10
CONECT   10   11   11
END
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SMILES for HMDB0244733 (1H-Indene-1,2(3H)-dione)

O=C1CC2=CC=CC=C2C1=O
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INCHI for HMDB0244733 (1H-Indene-1,2(3H)-dione)

InChI=1S/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-IndanedioneMeSH
IndanedioneMeSH
Chemical FormulaC9H6O2
Average Molecular Weight146.145
Monoisotopic Molecular Weight146.036779433
IUPAC Name2,3-dihydro-1H-indene-1,2-dione
Traditional Name3H-indene-1,2-dione
CAS Registry NumberNot Available
SMILES
O=C1CC2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2
InChI KeyWFFZGYRTVIPBFN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassIndanones
Direct ParentIndanones
Alternative Parents
Substituents
  • Indanone
  • Aryl ketone
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP1.33ALOGPS
logP1.68ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)11.25ChemAxon
pKa (Strongest Basic)-8.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.47 m³·mol⁻¹ChemAxon
Polarizability14.39 ųChemAxon
Number of Rings2ChemAxon
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]+126.49930932474
DeepCCS[M-H]-122.94830932474
DeepCCS[M-2H]-160.27730932474
DeepCCS[M+Na]+135.42330932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.132859911
AllCCS[M+NH4]+134.232859911
AllCCS[M+Na]+135.532859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-128.232859911
AllCCS[M+HCOO]-129.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1H-Indene-1,2(3H)-dioneO=C1CC2=CC=CC=C2C1=O2435.4Standard polar33892256
1H-Indene-1,2(3H)-dioneO=C1CC2=CC=CC=C2C1=O1296.3Standard non polar33892256
1H-Indene-1,2(3H)-dioneO=C1CC2=CC=CC=C2C1=O1468.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1H-Indene-1,2(3H)-dione,1TMS,isomer #1C[Si](C)(C)OC1=CC2=CC=CC=C2C1=O1588.9Semi standard non polar33892256
1H-Indene-1,2(3H)-dione,1TMS,isomer #1C[Si](C)(C)OC1=CC2=CC=CC=C2C1=O1511.3Standard non polar33892256
1H-Indene-1,2(3H)-dione,1TMS,isomer #1C[Si](C)(C)OC1=CC2=CC=CC=C2C1=O2132.6Standard polar33892256
1H-Indene-1,2(3H)-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=CC=CC=C2C1=O1835.2Semi standard non polar33892256
1H-Indene-1,2(3H)-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=CC=CC=C2C1=O1716.2Standard non polar33892256
1H-Indene-1,2(3H)-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=CC=CC=C2C1=O2293.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Indene-1,2(3H)-dione GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-3900000000-26c522036e7c846ca34f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Indene-1,2(3H)-dione 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 - 1H-Indene-1,2(3H)-dione 10V, Positive-QTOFsplash10-0002-0900000000-0ee6e9287680acdb4e462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Indene-1,2(3H)-dione 20V, Positive-QTOFsplash10-00ke-4900000000-be9317ff3af457877f762021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Indene-1,2(3H)-dione 40V, Positive-QTOFsplash10-00mo-9000000000-841eb8502f3e57bea9c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Indene-1,2(3H)-dione 10V, Negative-QTOFsplash10-0002-0900000000-1d0db45cb6de82902a082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Indene-1,2(3H)-dione 20V, Negative-QTOFsplash10-0002-0900000000-fd67659eb9984bc6610f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Indene-1,2(3H)-dione 40V, Negative-QTOFsplash10-014i-5900000000-7f48bf7cff0cd36b76c02021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID109958
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]