Hmdb loader

Showing metabocard for (2s)-5-Oxopyrrolidine-2-carbaldehyde (HMDB0246837)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:51:01 UTC
Update Date2021-09-26 22:56:09 UTC
HMDB IDHMDB0246837
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2s)-5-Oxopyrrolidine-2-carbaldehyde
Description(2s)-5-Oxopyrrolidine-2-carbaldehyde belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring. Based on a literature review very few articles have been published on (2s)-5-Oxopyrrolidine-2-carbaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-5-oxopyrrolidine-2-carbaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2s)-5-Oxopyrrolidine-2-carbaldehyde 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246837 ((2s)-5-Oxopyrrolidine-2-carbaldehyde)


  Mrv1652309112101512D          

  8  8  0  0  0  0            999 V2000
    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 N   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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0246837 ((2s)-5-Oxopyrrolidine-2-carbaldehyde)

HMDB0246837
     RDKit          3D
(2s)-5-Oxopyrrolidine-2-carbaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1703    1.1961    1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.1949    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    0.0524   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -1.0092    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -0.6311   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    0.8461   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    1.5490   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    1.2419   -0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -0.5884    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.1496   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -1.9969   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -0.9164    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -1.1121   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -0.8948    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    2.2182   -0.1711 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  8 15  1  0
M  END
Download

3D SDF for HMDB0246837 ((2s)-5-Oxopyrrolidine-2-carbaldehyde)


  Mrv1652309112101512D          

  8  8  0  0  0  0            999 V2000
    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 N   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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246837

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)

> <INCHI_KEY>
XBGYMVTXOUKXLG-UHFFFAOYSA-N

> <FORMULA>
C5H7NO2

> <MOLECULAR_WEIGHT>
113.116

> <EXACT_MASS>
113.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.703297569765285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-oxopyrrolidine-2-carbaldehyde

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.0482859546666667

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.99683959133677

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746883031560852

> <JCHEM_PKA_STRONGEST_BASIC>
-2.139371482525066

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
27.1624

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-oxopyrrolidine-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246837 ((2s)-5-Oxopyrrolidine-2-carbaldehyde)

HMDB0246837
     RDKit          3D
(2s)-5-Oxopyrrolidine-2-carbaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1703    1.1961    1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.1949    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    0.0524   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -1.0092    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -0.6311   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    0.8461   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    1.5490   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    1.2419   -0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -0.5884    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.1496   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -1.9969   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -0.9164    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -1.1121   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -0.8948    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    2.2182   -0.1711 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  8 15  1  0
M  END
Download

PDB for HMDB0246837 ((2s)-5-Oxopyrrolidine-2-carbaldehyde)

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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.274   4.390   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    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
Download

3D PDB for HMDB0246837 ((2s)-5-Oxopyrrolidine-2-carbaldehyde)

COMPND    HMDB0246837
HETATM    1  O1  UNL     1       2.170   1.196   1.112  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.013   0.195   0.460  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.812   0.052  -0.385  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.065  -1.009   0.229  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.467  -0.631  -0.118  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.404   0.846  -0.320  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.435   1.549  -0.498  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.038   1.242  -0.271  1.00  0.00           N  
HETATM    9  H1  UNL     1       2.740  -0.588   0.493  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.049  -0.150  -1.445  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.237  -1.997  -0.145  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.059  -0.916   1.347  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.823  -1.112  -1.032  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.122  -0.895   0.745  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.276   2.218  -0.171  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    8   10
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6    7    7    8
CONECT    8   15
END
Download

SMILES for HMDB0246837 ((2s)-5-Oxopyrrolidine-2-carbaldehyde)

O=CC1CCC(=O)N1
Download

INCHI for HMDB0246837 ((2s)-5-Oxopyrrolidine-2-carbaldehyde)

InChI=1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H7NO2
Average Molecular Weight113.116
Monoisotopic Molecular Weight113.047678469
IUPAC Name5-oxopyrrolidine-2-carbaldehyde
Traditional Name5-oxopyrrolidine-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
O=CC1CCC(=O)N1
InChI Identifier
InChI=1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)
InChI KeyXBGYMVTXOUKXLG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassPyrrolidones
Direct ParentPyrrolidine-2-ones
Alternative Parents
Substituents
  • 2-pyrrolidone
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP-0.99ALOGPS
logP-1ChemAxon
logS-0.09ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.16 m³·mol⁻¹ChemAxon
Polarizability10.7 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]+126.74630932474
DeepCCS[M-H]-124.74930932474
DeepCCS[M-2H]-160.63830932474
DeepCCS[M+Na]+135.13230932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.432859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-121.532859911
AllCCS[M+Na-2H]-124.032859911
AllCCS[M+HCOO]-126.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2s)-5-Oxopyrrolidine-2-carbaldehydeO=CC1CCC(=O)N12259.8Standard polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehydeO=CC1CCC(=O)N11018.2Standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehydeO=CC1CCC(=O)N11433.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2s)-5-Oxopyrrolidine-2-carbaldehyde,1TMS,isomer #1C[Si](C)(C)OC=C1CCC(=O)N11480.7Semi standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,1TMS,isomer #1C[Si](C)(C)OC=C1CCC(=O)N11369.3Standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,1TMS,isomer #1C[Si](C)(C)OC=C1CCC(=O)N12248.7Standard polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,1TMS,isomer #2C[Si](C)(C)N1C(=O)CCC1C=O1349.7Semi standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,1TMS,isomer #2C[Si](C)(C)N1C(=O)CCC1C=O1283.7Standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,1TMS,isomer #2C[Si](C)(C)N1C(=O)CCC1C=O1801.2Standard polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,2TMS,isomer #1C[Si](C)(C)OC=C1CCC(=O)N1[Si](C)(C)C1557.8Semi standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,2TMS,isomer #1C[Si](C)(C)OC=C1CCC(=O)N1[Si](C)(C)C1444.8Standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,2TMS,isomer #1C[Si](C)(C)OC=C1CCC(=O)N1[Si](C)(C)C1718.4Standard polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C1CCC(=O)N11696.9Semi standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C1CCC(=O)N11600.1Standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C1CCC(=O)N12440.6Standard polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)CCC1C=O1566.8Semi standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)CCC1C=O1556.7Standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)CCC1C=O1930.9Standard polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C1CCC(=O)N1[Si](C)(C)C(C)(C)C1960.4Semi standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C1CCC(=O)N1[Si](C)(C)C(C)(C)C1878.5Standard non polar33892256
(2s)-5-Oxopyrrolidine-2-carbaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C1CCC(=O)N1[Si](C)(C)C(C)(C)C1927.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-5-Oxopyrrolidine-2-carbaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-06w9-9000000000-e1732f7a07eeee5507b02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-5-Oxopyrrolidine-2-carbaldehyde 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 - (2s)-5-Oxopyrrolidine-2-carbaldehyde 10V, Positive-QTOFsplash10-03di-9800000000-82652d8638b64710f9052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2s)-5-Oxopyrrolidine-2-carbaldehyde 20V, Positive-QTOFsplash10-001j-9100000000-296ce7241c3f853702442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2s)-5-Oxopyrrolidine-2-carbaldehyde 40V, Positive-QTOFsplash10-0006-9000000000-941762fa6cb5354663042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2s)-5-Oxopyrrolidine-2-carbaldehyde 10V, Negative-QTOFsplash10-03dl-7900000000-89ff4f80e83f1d9caebe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2s)-5-Oxopyrrolidine-2-carbaldehyde 20V, Negative-QTOFsplash10-01ox-9300000000-d80d9a7f7710eb8cfb352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2s)-5-Oxopyrrolidine-2-carbaldehyde 40V, Negative-QTOFsplash10-0006-9000000000-c2ea53756f01980d03132021-10-12Wishart 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 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 ID2297868
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3033056
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 ]