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Showing metabocard for 2,5-Dioxopyrrolidin-1-yl acrylate (HMDB0246241)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:16:29 UTC
Update Date2021-09-26 22:55:10 UTC
HMDB IDHMDB0246241
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,5-Dioxopyrrolidin-1-yl acrylate
Description2,5-Dioxopyrrolidin-1-yl acrylate, also known as N-succinimidyl acrylate, 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 a small amount of articles have been published on 2,5-Dioxopyrrolidin-1-yl acrylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-dioxopyrrolidin-1-yl acrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Dioxopyrrolidin-1-yl acrylate 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 HMDB0246241 (2,5-Dioxopyrrolidin-1-yl acrylate)


  Mrv1652309112101162D          

 12 12  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   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
    0.5678    1.1143    0.0000 N   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
    2.0198    0.8843    0.0000 O   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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
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3D MOL for HMDB0246241 (2,5-Dioxopyrrolidin-1-yl acrylate)

HMDB0246241
     RDKit          3D
2,5-Dioxopyrrolidin-1-yl acrylate
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7474   -0.6856   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -1.3109    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -1.1048    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.7401    1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -0.2459   -0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551    0.0520   -0.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    1.1132   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    1.5586   -2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    1.6327   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    0.4588    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -0.5091    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.6665    0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    0.0073   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   -0.8535   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -2.0112    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    2.4155    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    2.0545   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    0.0406   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.7946    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0246241 (2,5-Dioxopyrrolidin-1-yl acrylate)


  Mrv1652309112101162D          

 12 12  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   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
    0.5678    1.1143    0.0000 N   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
    2.0198    0.8843    0.0000 O   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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246241

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CC(=O)ON1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO4/c1-2-7(11)12-8-5(9)3-4-6(8)10/h2H,1,3-4H2

> <INCHI_KEY>
YXMISKNUHHOXFT-UHFFFAOYSA-N

> <FORMULA>
C7H7NO4

> <MOLECULAR_WEIGHT>
169.136

> <EXACT_MASS>
169.037507709

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.982986756006628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dioxopyrrolidin-1-yl prop-2-enoate

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.13586601466666653

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.699273734055375

> <JCHEM_PKA_STRONGEST_BASIC>
-7.12445167349234

> <JCHEM_POLAR_SURFACE_AREA>
63.68

> <JCHEM_REFRACTIVITY>
37.845200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dioxopyrrolidin-1-yl prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246241 (2,5-Dioxopyrrolidin-1-yl acrylate)

HMDB0246241
     RDKit          3D
2,5-Dioxopyrrolidin-1-yl acrylate
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7474   -0.6856   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -1.3109    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -1.1048    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.7401    1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -0.2459   -0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551    0.0520   -0.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    1.1132   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    1.5586   -2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    1.6327   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    0.4588    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -0.5091    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.6665    0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    0.0073   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   -0.8535   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -2.0112    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    2.4155    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    2.0545   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    0.0406   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.7946    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0246241 (2,5-Dioxopyrrolidin-1-yl acrylate)

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      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.608   3.620   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0246241 (2,5-Dioxopyrrolidin-1-yl acrylate)

COMPND    HMDB0246241
HETATM    1  C1  UNL     1       3.747  -0.686  -0.347  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.963  -1.311   0.481  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.497  -1.105   0.505  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.785  -1.740   1.338  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.857  -0.246  -0.343  1.00  0.00           O  
HETATM    6  N1  UNL     1      -0.455   0.052  -0.439  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.976   1.113  -1.258  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.535   1.559  -2.334  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.210   1.633  -0.574  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.708   0.459   0.222  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.572  -0.509   0.176  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.669  -1.666   0.649  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.331   0.007  -1.048  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.801  -0.854  -0.336  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.369  -2.011   1.184  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.811   2.416   0.136  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.934   2.054  -1.271  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.582   0.041  -0.268  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.898   0.795   1.270  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   11
CONECT    7    8    8    9
CONECT    9   10   16   17
CONECT   10   11   18   19
CONECT   11   12   12
END
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SMILES for HMDB0246241 (2,5-Dioxopyrrolidin-1-yl acrylate)

C=CC(=O)ON1C(=O)CCC1=O
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INCHI for HMDB0246241 (2,5-Dioxopyrrolidin-1-yl acrylate)

InChI=1S/C7H7NO4/c1-2-7(11)12-8-5(9)3-4-6(8)10/h2H,1,3-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,5-Dioxopyrrolidin-1-yl acrylic acidGenerator
N-Succinimidyl acrylateHMDB
Chemical FormulaC7H7NO4
Average Molecular Weight169.136
Monoisotopic Molecular Weight169.037507709
IUPAC Name2,5-dioxopyrrolidin-1-yl prop-2-enoate
Traditional Name2,5-dioxopyrrolidin-1-yl prop-2-enoate
CAS Registry NumberNot Available
SMILES
C=CC(=O)ON1C(=O)CCC1=O
InChI Identifier
InChI=1S/C7H7NO4/c1-2-7(11)12-8-5(9)3-4-6(8)10/h2H,1,3-4H2
InChI KeyYXMISKNUHHOXFT-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
  • Dicarboximide
  • Acrylic acid or derivatives
  • Lactam
  • Carboxylic acid salt
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • 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
logP0.04ALOGPS
logP0.14ChemAxon
logS-0.89ALOGPS
pKa (Strongest Acidic)17.7ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.85 m³·mol⁻¹ChemAxon
Polarizability14.98 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]+130.82930932474
DeepCCS[M-H]-127.37830932474
DeepCCS[M-2H]-164.45930932474
DeepCCS[M+Na]+139.99830932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+140.532859911
AllCCS[M+Na]+141.732859911
AllCCS[M-H]-131.932859911
AllCCS[M+Na-2H]-133.032859911
AllCCS[M+HCOO]-134.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dioxopyrrolidin-1-yl acrylateC=CC(=O)ON1C(=O)CCC1=O2101.9Standard polar33892256
2,5-Dioxopyrrolidin-1-yl acrylateC=CC(=O)ON1C(=O)CCC1=O1452.5Standard non polar33892256
2,5-Dioxopyrrolidin-1-yl acrylateC=CC(=O)ON1C(=O)CCC1=O1517.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dioxopyrrolidin-1-yl acrylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-21830eb88dbda60b92882021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dioxopyrrolidin-1-yl acrylate 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 - 2,5-Dioxopyrrolidin-1-yl acrylate 10V, Positive-QTOFsplash10-00xr-1900000000-18964f4a4d2a2c26af632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dioxopyrrolidin-1-yl acrylate 20V, Positive-QTOFsplash10-0pb9-9300000000-e0c433fffeb9e3e45e422021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dioxopyrrolidin-1-yl acrylate 40V, Positive-QTOFsplash10-0c03-9000000000-ba6390a247a277e4209d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dioxopyrrolidin-1-yl acrylate 10V, Negative-QTOFsplash10-00xr-9000000000-cc34b4dde25dc324e94e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dioxopyrrolidin-1-yl acrylate 20V, Negative-QTOFsplash10-014j-9000000000-58a7d6b9611abf7324952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dioxopyrrolidin-1-yl acrylate 40V, Negative-QTOFsplash10-00di-9000000000-a9a19c13ad0c5631a0552021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 1000 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 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 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 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 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 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 NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 ID157890
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181508
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 ]