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Showing metabocard for 5-(Hydroxymethyl-2-furoyl)glycine (HMDB0240476)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-08 18:23:44 UTC
Update Date2022-03-07 03:18:17 UTC
HMDB IDHMDB0240476
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-(Hydroxymethyl-2-furoyl)glycine
Description5-(Hydroxymethyl-2-furoyl)glycine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 5-(Hydroxymethyl-2-furoyl)glycine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)


  Mrv1572004221603532D          

 14 14  0  0  0  0            999 V2000
    6.3687    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

HMDB0240476
     RDKit          3D
5-(Hydroxymethyl-2-furoyl)glycine
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.0828    0.5982    1.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.0809    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -0.1524    0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -0.2787   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    0.0683   -0.7999 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.4864    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -1.2987    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -0.1106    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.7938   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    0.8649   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.0278    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885   -0.2104    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    0.5559    0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -0.5139    0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    0.6099    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.2264   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.3838   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    0.7630   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    1.3002   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    1.4726   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    0.1961    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -1.2765    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945    0.1996   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)


  Mrv1572004221603532D          

 14 14  0  0  0  0            999 V2000
    6.3687    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240476

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=C(O1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO5/c10-4-5-1-2-6(14-5)8(13)9-3-7(11)12/h1-2,10H,3-4H2,(H,9,13)(H,11,12)

> <INCHI_KEY>
HBULKUDERNWOBN-UHFFFAOYSA-N

> <FORMULA>
C8H9NO5

> <MOLECULAR_WEIGHT>
199.162

> <EXACT_MASS>
199.048072394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.589221210055936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-1.2615565153333335

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.46816365068587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3954424325078265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9852374413517926

> <JCHEM_POLAR_SURFACE_AREA>
99.77

> <JCHEM_REFRACTIVITY>
45.202

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

HMDB0240476
     RDKit          3D
5-(Hydroxymethyl-2-furoyl)glycine
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.0828    0.5982    1.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.0809    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -0.1524    0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -0.2787   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    0.0683   -0.7999 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.4864    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -1.2987    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -0.1106    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.7938   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    0.8649   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.0278    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885   -0.2104    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    0.5559    0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -0.5139    0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    0.6099    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.2264   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.3838   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    0.7630   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    1.3002   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    1.4726   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    0.1961    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -1.2765    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945    0.1996   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      11.888   2.058   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.382   1.738   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.220  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.190   0.563   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.658   0.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.221   0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.886   0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.887  -0.564   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.553   0.206   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      15.095   1.809   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.552  -0.564   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.886   1.746   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.887  -2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.628  -0.420   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    7    9                                                       
CONECT    4    5   10                                                       
CONECT    5    1    4   14                                                  
CONECT    6    2    8   14                                                  
CONECT    7    3   11   12                                                  
CONECT    8    6    9   13                                                  
CONECT    9    3    8                                                       
CONECT   10    4                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

COMPND    HMDB0240476
HETATM    1  O1  UNL     1       3.083   0.598   1.422  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.792   0.081   0.553  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.133  -0.152   0.847  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.232  -0.279  -0.759  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.827   0.068  -0.800  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.901  -0.486   0.099  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.279  -1.299   0.959  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.501  -0.111   0.024  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.031   0.794  -0.905  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.373   0.865  -0.635  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.635   0.028   0.422  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.989  -0.210   1.060  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.920   0.556   0.400  1.00  0.00           O  
HETATM   14  O5  UNL     1      -1.502  -0.514   0.764  1.00  0.00           O  
HETATM   15  H1  UNL     1       5.772   0.610   0.645  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.796   0.226  -1.569  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.358  -1.384  -0.876  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.526   0.763  -1.541  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.441   1.300  -1.658  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.094   1.473  -1.163  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.901   0.196   2.101  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.216  -1.277   1.118  1.00  0.00           H  
HETATM   23  H9  UNL     1      -5.094   0.200  -0.508  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   18
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   14
CONECT   12   13   21   22
CONECT   13   23
END
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SMILES for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

OCC1=CC=C(O1)C(=O)NCC(O)=O
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INCHI for HMDB0240476 (5-(Hydroxymethyl-2-furoyl)glycine)

InChI=1S/C8H9NO5/c10-4-5-1-2-6(14-5)8(13)9-3-7(11)12/h1-2,10H,3-4H2,(H,9,13)(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-{[5-(hydroxymethyl)furan-2-yl]formamido}acetateHMDB
Chemical FormulaC8H9NO5
Average Molecular Weight199.162
Monoisotopic Molecular Weight199.048072394
IUPAC Name2-{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid
Traditional Name{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid
CAS Registry NumberNot Available
SMILES
OCC1=CC=C(O1)C(=O)NCC(O)=O
InChI Identifier
InChI=1S/C8H9NO5/c10-4-5-1-2-6(14-5)8(13)9-3-7(11)12/h1-2,10H,3-4H2,(H,9,13)(H,11,12)
InChI KeyHBULKUDERNWOBN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • 2-heteroaryl carboxamide
  • Furoic acid or derivatives
  • Furan
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organopnictogen compound
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-0.57ALOGPS
logP-1.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.77 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.2 m³·mol⁻¹ChemAxon
Polarizability18.59 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]+140.07230932474
DeepCCS[M-H]-136.71930932474
DeepCCS[M-2H]-173.78230932474
DeepCCS[M+Na]+149.3230932474
AllCCS[M+H]+142.032859911
AllCCS[M+H-H2O]+138.032859911
AllCCS[M+NH4]+145.832859911
AllCCS[M+Na]+146.832859911
AllCCS[M-H]-141.132859911
AllCCS[M+Na-2H]-141.732859911
AllCCS[M+HCOO]-142.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-(Hydroxymethyl-2-furoyl)glycineOCC1=CC=C(O1)C(=O)NCC(O)=O2863.4Standard polar33892256
5-(Hydroxymethyl-2-furoyl)glycineOCC1=CC=C(O1)C(=O)NCC(O)=O1868.9Standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycineOCC1=CC=C(O1)C(=O)NCC(O)=O1983.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-(Hydroxymethyl-2-furoyl)glycine,1TMS,isomer #1C[Si](C)(C)OCC1=CC=C(C(=O)NCC(=O)O)O12014.7Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,1TMS,isomer #2C[Si](C)(C)OC(=O)CNC(=O)C1=CC=C(CO)O11995.5Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,1TMS,isomer #3C[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=C(CO)O12051.6Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,2TMS,isomer #1C[Si](C)(C)OCC1=CC=C(C(=O)NCC(=O)O[Si](C)(C)C)O12061.4Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,2TMS,isomer #2C[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O)[Si](C)(C)C)O12041.9Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,2TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=C(CO)O1)[Si](C)(C)C2035.6Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,3TMS,isomer #1C[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)O12028.3Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,3TMS,isomer #1C[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)O12039.1Standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,3TMS,isomer #1C[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)O12192.4Standard polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)NCC(=O)O)O12262.4Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC=C(CO)O12233.5Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=C(CO)O12309.8Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)O12503.7Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)O12540.3Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=C(CO)O1)[Si](C)(C)C(C)(C)C2500.3Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O12703.6Semi standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O12625.0Standard non polar33892256
5-(Hydroxymethyl-2-furoyl)glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O12574.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 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 - 5-(Hydroxymethyl-2-furoyl)glycine 10V, Positive-QTOFsplash10-0ufr-5980000000-ec5dc2df94a1fff7a48d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 20V, Positive-QTOFsplash10-0fb9-9810000000-d666525832bc76919bb12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 40V, Positive-QTOFsplash10-004i-9100000000-47e11903801bd2d426b52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 10V, Negative-QTOFsplash10-0002-1900000000-ee6dcba6cdf0015a8fb42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 20V, Negative-QTOFsplash10-00xs-8900000000-b7f59e775ce3545da2f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 40V, Negative-QTOFsplash10-00di-9100000000-ff50428f78fe2cbdff902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 10V, Negative-QTOFsplash10-0fr2-9700000000-001c9145e44aeed374d12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 20V, Negative-QTOFsplash10-002b-9300000000-470f4f826b8000a40a2d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 40V, Negative-QTOFsplash10-014i-9000000000-f6e34934ed85c7967be32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 10V, Positive-QTOFsplash10-0ufr-3970000000-8513fa13385092d3bc8e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 20V, Positive-QTOFsplash10-054k-9300000000-ddca8c463406149db7662021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(Hydroxymethyl-2-furoyl)glycine 40V, Positive-QTOFsplash10-0002-9000000000-4bc336350039258cdde52021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093664
KNApSAcK IDNot Available
Chemspider ID5020627
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6537488
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