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Showing metabocard for But-2-enedioic acid (HMDB0249450)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:57:41 UTC
Update Date2021-09-26 23:00:21 UTC
HMDB IDHMDB0249450
Secondary Accession NumbersNone
Metabolite Identification
Common NameBut-2-enedioic acid
DescriptionBut-2-enedioic acid, also known as 2-butenedioate or furamag, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review a significant number of articles have been published on But-2-enedioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). But-2-enedioic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically But-2-enedioic acid 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 HMDB0249450 (But-2-enedioic acid)


  Mrv1652309112105572D          

  8  7  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  4  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0249450 (But-2-enedioic acid)

HMDB0249450
     RDKit          3D
But-2-enedioic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.7907   -1.4896    0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -0.3260    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    0.4766    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.1492   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.6487   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -0.1608   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -0.9558   -0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    1.1206   -1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.4403   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1656   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -1.6557    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    1.8843   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  8 12  1  0
M  END
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3D SDF for HMDB0249450 (But-2-enedioic acid)


  Mrv1652309112105572D          

  8  7  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  4  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249450

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)

> <INCHI_KEY>
VZCYOOQTPOCHFL-UHFFFAOYSA-N

> <FORMULA>
C4H4O4

> <MOLECULAR_WEIGHT>
116.072

> <EXACT_MASS>
116.010958609

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.352334898053037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-2-enedioic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.412485134930334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5457324172016125

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
24.607

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butenedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0249450 (But-2-enedioic acid)

HMDB0249450
     RDKit          3D
But-2-enedioic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.7907   -1.4896    0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -0.3260    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    0.4766    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.1492   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.6487   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -0.1608   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -0.9558   -0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    1.1206   -1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.4403   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1656   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -1.6557    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    1.8843   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  8 12  1  0
M  END
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PDB for HMDB0249450 (But-2-enedioic acid)

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       1.540   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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0249450 (But-2-enedioic acid)

COMPND    HMDB0249450
HETATM    1  O1  UNL     1       1.791  -1.490   0.731  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.678  -0.326   0.289  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.800   0.477   0.316  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.412   0.149  -0.227  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.639  -0.649  -0.236  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.922  -0.161  -0.762  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.894  -0.956  -0.750  1.00  0.00           O  
HETATM    8  O4  UNL     1      -1.992   1.121  -1.234  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.411   0.440  -0.510  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.313   1.166  -0.613  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.532  -1.656   0.149  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.426   1.884  -0.721  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5    5   10
CONECT    5    6   11
CONECT    6    7    7    8
CONECT    8   12
END
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SMILES for HMDB0249450 (But-2-enedioic acid)

OC(=O)C=CC(O)=O
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INCHI for HMDB0249450 (But-2-enedioic acid)

InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Butenedioic acidChEBI
2-ButenedioateGenerator
But-2-enedioateGenerator
ButenedioateHMDB
(e)-2-Butenedioic acidMeSH
FuramagMeSH
Ammonium fumarateMeSH
Fumarate dianionMeSH
Fumarate(2-)MeSH
Fumaric acidMeSH
MafusolMeSH
Magnesium fumarateMeSH
Sodium fumarateMeSH
Chemical FormulaC4H4O4
Average Molecular Weight116.072
Monoisotopic Molecular Weight116.010958609
IUPAC Namebut-2-enedioic acid
Traditional Namebutenedioic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C=CC(O)=O
InChI Identifier
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)
InChI KeyVZCYOOQTPOCHFL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.21ALOGPS
logP-0.041ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.61 m³·mol⁻¹ChemAxon
Polarizability9.35 ųChemAxon
Number of Rings0ChemAxon
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]+123.57230932474
DeepCCS[M-H]-120.77330932474
DeepCCS[M-2H]-157.13430932474
DeepCCS[M+Na]+132.03730932474
AllCCS[M+H]+127.032859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+131.032859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-121.232859911
AllCCS[M+Na-2H]-124.332859911
AllCCS[M+HCOO]-127.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.3302 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.82 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1068.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid394.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid89.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid267.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid96.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid306.5 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 Acid396.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)526.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid682.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid146.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1054.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid259.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid305.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate808.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA260.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water406.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
But-2-enedioic acidOC(=O)C=CC(O)=O2299.6Standard polar33892256
But-2-enedioic acidOC(=O)C=CC(O)=O1085.8Standard non polar33892256
But-2-enedioic acidOC(=O)C=CC(O)=O1221.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - But-2-enedioic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xr-9300000000-294308ad63fd5b48e73b2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - But-2-enedioic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - But-2-enedioic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - But-2-enedioic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - But-2-enedioic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - But-2-enedioic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - But-2-enedioic acid 6V, Negative-QTOFsplash10-00di-9100000000-8e364f6c14ad2ccb9c952021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enedioic acid 10V, Positive-QTOFsplash10-000t-9000000000-c5eb63dc643f72e91ede2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enedioic acid 20V, Positive-QTOFsplash10-0a5c-9000000000-e5a256791cbd07108c742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enedioic acid 40V, Positive-QTOFsplash10-0k96-9000000000-85ec34ce490dbbf1da7a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enedioic acid 10V, Negative-QTOFsplash10-00di-9000000000-3d34cd791255c022876a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enedioic acid 20V, Negative-QTOFsplash10-00di-9000000000-55a5c43ec34fdd2cb0a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - But-2-enedioic acid 40V, Negative-QTOFsplash10-0uk9-9000000000-7c9639a65d534cd8ff972021-10-12Wishart 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 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 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 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 IDC00016237
Chemspider ID703
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound723
PDB IDNot Available
ChEBI ID22958
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 ]