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Showing metabocard for 3-Amino-1-hydroxypyrrolidin-2-one (HMDB0245803)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:51:17 UTC
Update Date2021-09-26 22:54:29 UTC
HMDB IDHMDB0245803
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Amino-1-hydroxypyrrolidin-2-one
Description3-Amino-1-hydroxypyrrolidin-2-one, also known as 1-hydroxy-3-amino-pyrrolidine-2-one or ha-966 hydrochloride, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 3-Amino-1-hydroxypyrrolidin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-amino-1-hydroxypyrrolidin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Amino-1-hydroxypyrrolidin-2-one 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 HMDB0245803 (3-Amino-1-hydroxypyrrolidin-2-one)


  Mrv1652309112100512D          

  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 N   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
    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 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245803 (3-Amino-1-hydroxypyrrolidin-2-one)

HMDB0245803
     RDKit          3D
3-Amino-1-hydroxypyrrolidin-2-one
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.9322    1.0901   -0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.0858    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977   -0.6987   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -1.1226   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    0.1383    0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    0.6858    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.7234    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    1.6527    1.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    1.5748   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    0.5794   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.6071    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   -1.5433   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.0332   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.5592   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216   -1.7899    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.8239    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0245803 (3-Amino-1-hydroxypyrrolidin-2-one)


  Mrv1652309112100512D          

  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 N   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
    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 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245803

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O2/c5-3-1-2-6(8)4(3)7/h3,8H,1-2,5H2

> <INCHI_KEY>
HCKUBNLZMKAEIN-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O2

> <MOLECULAR_WEIGHT>
116.12

> <EXACT_MASS>
116.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.82375946406415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-1-hydroxypyrrolidin-2-one

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.1607882799871425

> <ALOGPS_LOGS>
0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.697763848913344

> <JCHEM_PKA_STRONGEST_BASIC>
8.582831878356352

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
27.128600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-1-hydroxypyrrolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245803 (3-Amino-1-hydroxypyrrolidin-2-one)

HMDB0245803
     RDKit          3D
3-Amino-1-hydroxypyrrolidin-2-one
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.9322    1.0901   -0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.0858    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977   -0.6987   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -1.1226   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    0.1383    0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    0.6858    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.7234    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    1.6527    1.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    1.5748   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    0.5794   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.6071    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   -1.5433   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.0332   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.5592   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216   -1.7899    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.8239    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0245803 (3-Amino-1-hydroxypyrrolidin-2-one)

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  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0245803 (3-Amino-1-hydroxypyrrolidin-2-one)

COMPND    HMDB0245803
HETATM    1  N1  UNL     1      -1.932   1.090  -0.045  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.005   0.086   0.433  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.498  -0.699  -0.783  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.862  -1.123  -0.295  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.375   0.138   0.204  1.00  0.00           N  
HETATM    6  O1  UNL     1       2.603   0.686   0.084  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.275   0.723   0.883  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.392   1.653   1.744  1.00  0.00           O  
HETATM    9  H1  UNL     1      -1.505   1.575  -0.868  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.792   0.579  -0.353  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.420  -0.607   1.149  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.184  -1.543  -0.958  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.378  -0.033  -1.654  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.488  -1.559  -1.090  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.722  -1.790   0.572  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.998   0.824   0.977  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    7   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6    7
CONECT    6   16
CONECT    7    8    8
END
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SMILES for HMDB0245803 (3-Amino-1-hydroxypyrrolidin-2-one)

NC1CCN(O)C1=O
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INCHI for HMDB0245803 (3-Amino-1-hydroxypyrrolidin-2-one)

InChI=1S/C4H8N2O2/c5-3-1-2-6(8)4(3)7/h3,8H,1-2,5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-3-amino-2-pyrrolidoneHMDB
1-Hydroxy-3-amino-2-pyrrolidone hydrochlorideHMDB
1-Hydroxy-3-amino-pyrrolidine-2-oneHMDB
1-Hydroxy-3-amino-pyrrolidine-2-one monohydrochlorideHMDB
1-Hydroxy-3-aminopyrrolidin-2-oneHMDB
2-Pyrrolidinone, 3-amino-1-hydroxy-, hydrochloride (1:1)HMDB
3-Amino-1-hydroxypyrrolidoneHMDB
DL-1-Hydroxy-3-amino-2-pyrrolidinoneHMDB
HA-966 hydrochlorideHMDB
Chemical FormulaC4H8N2O2
Average Molecular Weight116.12
Monoisotopic Molecular Weight116.058577506
IUPAC Name3-amino-1-hydroxypyrrolidin-2-one
Traditional Name3-amino-1-hydroxypyrrolidin-2-one
CAS Registry NumberNot Available
SMILES
NC1CCN(O)C1=O
InChI Identifier
InChI=1S/C4H8N2O2/c5-3-1-2-6(8)4(3)7/h3,8H,1-2,5H2
InChI KeyHCKUBNLZMKAEIN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Pyrrolidone
  • 2-pyrrolidone
  • Pyrrolidine
  • Hydroxamic acid
  • Lactam
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • 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-1.8ALOGPS
logP-2.2ChemAxon
logS0.84ALOGPS
pKa (Strongest Acidic)7.7ChemAxon
pKa (Strongest Basic)8.58ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.56 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.13 m³·mol⁻¹ChemAxon
Polarizability10.82 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]+126.71630932474
DeepCCS[M-H]-124.08130932474
DeepCCS[M-2H]-160.28230932474
DeepCCS[M+Na]+134.75730932474
AllCCS[M+H]+124.632859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-116.732859911
AllCCS[M+Na-2H]-119.232859911
AllCCS[M+HCOO]-122.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Amino-1-hydroxypyrrolidin-2-oneNC1CCN(O)C1=O2205.6Standard polar33892256
3-Amino-1-hydroxypyrrolidin-2-oneNC1CCN(O)C1=O1331.2Standard non polar33892256
3-Amino-1-hydroxypyrrolidin-2-oneNC1CCN(O)C1=O1394.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Amino-1-hydroxypyrrolidin-2-one,1TMS,isomer #1C[Si](C)(C)NC1CCN(O)C1=O1486.1Semi standard non polar33892256
3-Amino-1-hydroxypyrrolidin-2-one,1TMS,isomer #1C[Si](C)(C)NC1CCN(O)C1=O1336.7Standard non polar33892256
3-Amino-1-hydroxypyrrolidin-2-one,1TMS,isomer #1C[Si](C)(C)NC1CCN(O)C1=O2445.9Standard polar33892256
3-Amino-1-hydroxypyrrolidin-2-one,2TMS,isomer #1C[Si](C)(C)N(C1CCN(O)C1=O)[Si](C)(C)C1620.2Semi standard non polar33892256
3-Amino-1-hydroxypyrrolidin-2-one,2TMS,isomer #1C[Si](C)(C)N(C1CCN(O)C1=O)[Si](C)(C)C1557.7Standard non polar33892256
3-Amino-1-hydroxypyrrolidin-2-one,2TMS,isomer #1C[Si](C)(C)N(C1CCN(O)C1=O)[Si](C)(C)C2232.2Standard polar33892256
3-Amino-1-hydroxypyrrolidin-2-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCN(O)C1=O1707.4Semi standard non polar33892256
3-Amino-1-hydroxypyrrolidin-2-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCN(O)C1=O1585.9Standard non polar33892256
3-Amino-1-hydroxypyrrolidin-2-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCN(O)C1=O2499.7Standard polar33892256
3-Amino-1-hydroxypyrrolidin-2-one,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CCN(O)C1=O)[Si](C)(C)C(C)(C)C2005.9Semi standard non polar33892256
3-Amino-1-hydroxypyrrolidin-2-one,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CCN(O)C1=O)[Si](C)(C)C(C)(C)C2018.5Standard non polar33892256
3-Amino-1-hydroxypyrrolidin-2-one,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CCN(O)C1=O)[Si](C)(C)C(C)(C)C2239.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-1-hydroxypyrrolidin-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-eec26c98617f56c134c72021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-1-hydroxypyrrolidin-2-one 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-Amino-1-hydroxypyrrolidin-2-one 10V, Positive-QTOFsplash10-014i-2900000000-e07bd35577a72f0e5d9c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-1-hydroxypyrrolidin-2-one 20V, Positive-QTOFsplash10-0aor-9400000000-e91180dcb75b7675953a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-1-hydroxypyrrolidin-2-one 40V, Positive-QTOFsplash10-052f-9000000000-0d2725afd75f3e08b41c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-1-hydroxypyrrolidin-2-one 10V, Negative-QTOFsplash10-00kb-9700000000-60467cefaa36bfa011642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-1-hydroxypyrrolidin-2-one 20V, Negative-QTOFsplash10-0a59-9000000000-40bbffb372b170a4ac1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-1-hydroxypyrrolidin-2-one 40V, Negative-QTOFsplash10-0006-9000000000-77d9fc2f443036a8f1ce2021-10-12Wishart 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 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 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 ID1195
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1232
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 ]