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Showing metabocard for 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde (HMDB0246729)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:44:44 UTC
Update Date2021-09-26 22:56:00 UTC
HMDB IDHMDB0246729
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde
Description5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde, also known as 2-FHMPN or 2-formyl-5-(hydroxymethyl)pyrrole-1-norleucine, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. Based on a literature review a significant number of articles have been published on 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(hydroxymethyl)-1h-pyrrole-2-carbaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(Hydroxymethyl)-1H-pyrrole-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246729 (5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde)


  Mrv1652309112101452D          

  9  9  0  0  0  0            999 V2000
    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 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
    1.2352    0.6294    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
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0246729 (5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde)

HMDB0246729
     RDKit          3D
5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.7159    0.2451    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -0.4498    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    0.0243    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    1.2232   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    1.2832   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.1250   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -0.2263   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -1.4615    0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -0.6370    0.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -1.3927    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    1.9495   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    2.0895   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -0.3134   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    0.5476    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -1.4409    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.5658    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9  3  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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3D SDF for HMDB0246729 (5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde)


  Mrv1652309112101452D          

  9  9  0  0  0  0            999 V2000
    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 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
    1.2352    0.6294    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
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246729

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=C(N1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2

> <INCHI_KEY>
SRPREECLSOIPNK-UHFFFAOYSA-N

> <FORMULA>
C6H7NO2

> <MOLECULAR_WEIGHT>
125.127

> <EXACT_MASS>
125.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.424394212718305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.1617152466666667

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.578022386445038

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.141409708510373

> <JCHEM_PKA_STRONGEST_BASIC>
-2.950242530210436

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
33.971700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrraline

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246729 (5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde)

HMDB0246729
     RDKit          3D
5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.7159    0.2451    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -0.4498    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    0.0243    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    1.2232   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    1.2832   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.1250   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -0.2263   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -1.4615    0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -0.6370    0.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -1.3927    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    1.9495   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    2.0895   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -0.3134   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    0.5476    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -1.4409    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.5658    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9  3  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0246729 (5-(Hydroxymethyl)-1H-pyrrole-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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0246729 (5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde)

COMPND    HMDB0246729
HETATM    1  O1  UNL     1       3.716   0.245   0.321  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.694  -0.450   0.540  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.387   0.024   0.119  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.129   1.223  -0.532  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.233   1.283  -0.746  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.761   0.125  -0.223  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.196  -0.226  -0.236  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.437  -1.461   0.366  1.00  0.00           O  
HETATM    9  N1  UNL     1       0.230  -0.637   0.303  1.00  0.00           N  
HETATM   10  H1  UNL     1       2.812  -1.393   1.040  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.887   1.949  -0.802  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.760   2.089  -1.232  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.602  -0.313  -1.277  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.824   0.548   0.278  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.137  -1.441   1.319  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.095  -1.566   0.762  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4    9
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7    9
CONECT    7    8   13   14
CONECT    8   15
CONECT    9   16
END
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SMILES for HMDB0246729 (5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde)

OCC1=CC=C(N1)C=O
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INCHI for HMDB0246729 (5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde)

InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-6-(2-formyl-5-hydroxymethyl-1-pyrrolyl)-hexanoic acidChEBI
2-Amino-6-(2-formyl-5-hydroxymethylpyrrol-1-yl)hexanoic acidChEBI
2-FHMPNChEBI
2-Formyl-5-(hydroxymethyl)pyrrole-1-norleucineChEBI
5-(Hydroxymethyl)pyrrole-2-carboxaldehydeChEBI
2-Amino-6-(2-formyl-5-hydroxymethyl-1-pyrrolyl)-hexanoateGenerator
2-Amino-6-(2-formyl-5-hydroxymethylpyrrol-1-yl)hexanoateGenerator
Chemical FormulaC6H7NO2
Average Molecular Weight125.127
Monoisotopic Molecular Weight125.047678469
IUPAC Name5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde
Traditional Namepyrraline
CAS Registry NumberNot Available
SMILES
OCC1=CC=C(N1)C=O
InChI Identifier
InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2
InChI KeySRPREECLSOIPNK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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-0.06ALOGPS
logP-0.16ChemAxon
logS-0.12ALOGPS
pKa (Strongest Acidic)13.14ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.97 m³·mol⁻¹ChemAxon
Polarizability12.42 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]+125.33930932474
DeepCCS[M-H]-122.71530932474
DeepCCS[M-2H]-159.46330932474
DeepCCS[M+Na]+134.25430932474
AllCCS[M+H]+130.432859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+134.632859911
AllCCS[M+Na]+135.832859911
AllCCS[M-H]-124.232859911
AllCCS[M+Na-2H]-126.532859911
AllCCS[M+HCOO]-129.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehydeOCC1=CC=C(N1)C=O2561.3Standard polar33892256
5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehydeOCC1=CC=C(N1)C=O1298.5Standard non polar33892256
5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehydeOCC1=CC=C(N1)C=O1312.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde,2TMS,isomer #1C[Si](C)(C)OCC1=CC=C(C=O)N1[Si](C)(C)C1624.6Semi standard non polar33892256
5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde,2TMS,isomer #1C[Si](C)(C)OCC1=CC=C(C=O)N1[Si](C)(C)C1634.4Standard non polar33892256
5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde,2TMS,isomer #1C[Si](C)(C)OCC1=CC=C(C=O)N1[Si](C)(C)C1623.6Standard polar33892256
5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(C=O)N1[Si](C)(C)C(C)(C)C2043.8Semi standard non polar33892256
5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(C=O)N1[Si](C)(C)C(C)(C)C2067.2Standard non polar33892256
5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(C=O)N1[Si](C)(C)C(C)(C)C1885.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-056s-9700000000-8d0e7d16cc2ce38434222021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde 10V, Positive-QTOFsplash10-004i-4900000000-831ca9b4f8b9224589fe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde 20V, Positive-QTOFsplash10-001i-9100000000-c82d2e208096f15247ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde 40V, Positive-QTOFsplash10-001u-9000000000-d7340904a5a30aa90e0d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde 10V, Negative-QTOFsplash10-006x-9500000000-9655972917f3f23c80412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde 20V, Negative-QTOFsplash10-014l-9100000000-d4542f03eb94331921fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde 40V, Negative-QTOFsplash10-014i-9000000000-1c0b2df48f60da5cce212021-10-12Wishart 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 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 NMR13C NMR Spectrum (1D, 400 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, 500 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, 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 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 ID23979170
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12416228
PDB IDNot Available
ChEBI ID604731
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 ]