Hmdb loader

Showing metabocard for 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde (HMDB0302882)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:26:07 UTC
Update Date2021-09-23 21:26:14 UTC
HMDB IDHMDB0302882
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde
Description1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde is a member of the class of compounds known as alpha amino acid esters. Alpha amino acid esters are ester derivatives of alpha amino acids. 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde can be found in common pea, which makes 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302882 (1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde)


  Mrv0541 02241212502D          

 14 15  0  0  0  0            999 V2000
   -0.7071    2.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -0.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    2.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    2.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  1  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0302882 (1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde)

HMDB0302882
     RDKit          3D
1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde
 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.7594   -2.4784    1.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -1.7204    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.6094    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -0.7185   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -0.2456   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -0.8479   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    0.1961    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    1.4041    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    1.9222    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    2.1539    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.3365    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.1295    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -1.0107   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589   -0.6564    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -0.4142   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.4805   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -1.4383   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    2.6137   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    3.1718    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.6085    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -1.3326   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -1.8266    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -0.7178   -0.6185 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  6  2  1  0
 12  7  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 13 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0302882 (1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde)


  Mrv0541 02241212502D          

 14 15  0  0  0  0            999 V2000
   -0.7071    2.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -0.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    2.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    2.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  1  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302882

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=C(O)N1C1C=COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c11-5-6-1-2-8(12)10(6)7-3-4-14-9(7)13/h1-4,7,11-12H,5H2

> <INCHI_KEY>
XUVJDFTVUZWJIR-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.033111660308684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-hydroxy-5-(hydroxymethyl)-1H-pyrrol-1-yl]-2,3-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.18013199633333318

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.661690929879132

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.901094507875634

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9103214974919593

> <JCHEM_POLAR_SURFACE_AREA>
71.69

> <JCHEM_REFRACTIVITY>
47.119200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-hydroxy-5-(hydroxymethyl)pyrrol-1-yl]-3H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302882 (1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde)

HMDB0302882
     RDKit          3D
1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde
 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.7594   -2.4784    1.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -1.7204    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.6094    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -0.7185   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -0.2456   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -0.8479   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    0.1961    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    1.4041    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    1.9222    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    2.1539    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.3365    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.1295    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -1.0107   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589   -0.6564    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -0.4142   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.4805   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -1.4383   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    2.6137   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    3.1718    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.6085    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -1.3326   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -1.8266    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -0.7178   -0.6185 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  6  2  1  0
 12  7  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 13 21  1  0
 13 22  1  0
 14 23  1  0
M  END
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PDB for HMDB0302882 (1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -1.320   3.828   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.654   4.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.654   6.138   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.014   6.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.014   4.598   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.320   2.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.654   1.397   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.654  -0.143   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.014  -0.143   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.014   1.397   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.987   3.828   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.321   4.598   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.347   3.828   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.347   2.167   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4   13                                                  
CONECT    6    7   10    1                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    6    9   14                                                  
CONECT   11    2   12                                                       
CONECT   12   11                                                            
CONECT   13    5                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0302882 (1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde)

COMPND    HMDB0302882
HETATM    1  O1  UNL     1      -0.759  -2.478   1.416  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.390  -1.720   0.586  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.762  -1.609   0.542  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.101  -0.719  -0.458  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.042  -0.246  -1.063  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.849  -0.848  -0.445  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.007   0.196   0.036  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.404   1.404   0.415  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.710   1.922   0.434  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.689   2.154   0.820  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.786   1.336   0.667  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.333   0.129   0.179  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.248  -1.011  -0.112  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.559  -0.656   0.180  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.122  -0.414  -0.745  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.061   0.480  -1.893  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.255  -1.438  -1.198  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.013   2.614  -0.252  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.711   3.172   1.186  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.825   1.609   0.895  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.185  -1.333  -1.169  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.976  -1.827   0.597  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.148  -0.718  -0.619  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6
CONECT    3    4
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7   17
CONECT    7    8   12
CONECT    8    9   10   10
CONECT    9   18
CONECT   10   11   19
CONECT   11   12   12   20
CONECT   12   13
CONECT   13   14   21   22
CONECT   14   23
END
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SMILES for HMDB0302882 (1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde)

OCC1=CC=C(O)N1C1C=COC1=O
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INCHI for HMDB0302882 (1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde)

InChI=1S/C9H9NO4/c11-5-6-1-2-8(12)10(6)7-3-4-14-9(7)13/h1-4,7,11-12H,5H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H9NO4
Average Molecular Weight195.1721
Monoisotopic Molecular Weight195.053157781
IUPAC Name3-[2-hydroxy-5-(hydroxymethyl)-1H-pyrrol-1-yl]-2,3-dihydrofuran-2-one
Traditional Name3-[2-hydroxy-5-(hydroxymethyl)pyrrol-1-yl]-3H-furan-2-one
CAS Registry NumberNot Available
SMILES
OCC1=CC=C(O)N1C1C=COC1=O
InChI Identifier
InChI=1S/C9H9NO4/c11-5-6-1-2-8(12)10(6)7-3-4-14-9(7)13/h1-4,7,11-12H,5H2
InChI KeyXUVJDFTVUZWJIR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • 2-furanone
  • Substituted pyrrole
  • Dihydrofuran
  • Enol ester
  • Heteroaromatic compound
  • Pyrrole
  • Carboxylic acid ester
  • Lactone
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Primary alcohol
  • Organic oxygen compound
  • Aromatic alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP0.88ALOGPS
logP0.18ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)10.9ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area71.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.12 m³·mol⁻¹ChemAxon
Polarizability18.03 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+142.80132859911
AllCCS[M+H-H2O]+138.52832859911
AllCCS[M+Na]+147.92732859911
AllCCS[M+NH4]+146.7832859911
AllCCS[M-H]-139.24632859911
AllCCS[M+Na-2H]-139.52732859911
AllCCS[M+HCOO]-139.91532859911
DeepCCS[M+H]+136.83330932474
DeepCCS[M-H]-133.00530932474
DeepCCS[M-2H]-170.63730932474
DeepCCS[M+Na]+146.17530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 10V, Positive-QTOFsplash10-002b-0900000000-f05a7ab71bd9346c7d482016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 20V, Positive-QTOFsplash10-004i-0900000000-daeecec06188c9a057682016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 40V, Positive-QTOFsplash10-001i-3900000000-a4077fc60d26a8c884842016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 10V, Negative-QTOFsplash10-0006-0900000000-e430dbd9811379e602652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 20V, Negative-QTOFsplash10-0w4l-0900000000-cb29ee6e034034d64f0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 40V, Negative-QTOFsplash10-0ff3-9700000000-a6672058a0f100f50acd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 10V, Positive-QTOFsplash10-0002-0900000000-3cdaf634b96b5cec1c4f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 20V, Positive-QTOFsplash10-0ufr-1900000000-eb76b5d52335e427beaf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 40V, Positive-QTOFsplash10-0uyr-4900000000-3d260379f85d4c8675b52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 10V, Negative-QTOFsplash10-03dl-0900000000-6f78881a1ada262f20a92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 20V, Negative-QTOFsplash10-001l-9000000000-4c04fd131e5969a44fdb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 40V, Negative-QTOFsplash10-0a5d-9200000000-a73b18b29a3fbebdfdeb2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006666
KNApSAcK IDNot Available
Chemspider ID59696407
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available