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Showing metabocard for Sumiki's acid (HMDB0002432)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:53 UTC
Update Date2023-02-21 17:16:23 UTC
HMDB IDHMDB0002432
Secondary Accession Numbers
  • HMDB0029188
  • HMDB02432
  • HMDB29188
Metabolite Identification
Common NameSumiki's acid
DescriptionSumiki's acid is a naturally occurring human metabolite (PMID:949837 ). Sumiki's acid was first identified in the urine of a leukemic patient who was excreting an abnormal amount of its glycine derivative (PMID:5043270 ). Sumiki's acid was found to be excreted by normal subjects after a phenylalanine loading, while heterozygotes for phenylketonuria don't excrete it (instead, they excrete 2-hydroxybenzeneacetic acid) (PMID:4708049 ). Patients receiving furan-containing sugar solutions i.v. convert 50% of the 5-hydroxymethyl-2-furfural into Sumiki's acid (PMID:4202014 ). Sumiki's acid has been found to be a byproduct of the fungus Aspergillus and probably other species of fungi and yeast as well.
Structure
Data?1676999783
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002432 (Sumiki's acid)


  Mrv1652304272019282D          

 10 10  0  0  0  0            999 V2000
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
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3D MOL for HMDB0002432 (Sumiki's acid)

HMDB0002432
     RDKit          3D
Sumiki's acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.4886    0.9015    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    0.0619    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.9641   -0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    0.1937    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    1.1698    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329    0.9138    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.2271    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -0.8971   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -0.3859   -1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -0.6213   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -1.2490   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    1.9806    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    1.5108    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -1.9784   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.7881    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    0.3789   -1.2460 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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3D SDF for HMDB0002432 (Sumiki's acid)


  Mrv1652304272019282D          

 10 10  0  0  0  0            999 V2000
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002432

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)

> <INCHI_KEY>
PCSKKIUURRTAEM-UHFFFAOYSA-N

> <FORMULA>
C6H6O4

> <MOLECULAR_WEIGHT>
142.1094

> <EXACT_MASS>
142.02660868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.011448051372877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(hydroxymethyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.1562732756666666

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.819647894340136

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.610346622263484

> <JCHEM_PKA_STRONGEST_BASIC>
6.420338505376033

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
32.3985

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxymethyl-2-furoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002432 (Sumiki's acid)

HMDB0002432
     RDKit          3D
Sumiki's acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.4886    0.9015    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    0.0619    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.9641   -0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    0.1937    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    1.1698    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329    0.9138    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.2271    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -0.8971   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -0.3859   -1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -0.6213   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -1.2490   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    1.9806    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    1.5108    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -1.9784   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.7881    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    0.3789   -1.2460 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0002432 (Sumiki's acid)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.881  -2.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.060   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.306   1.675   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.150  -3.855   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.145   3.207   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.713   1.049   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.060  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    7                                                       
CONECT    4    1    3   10                                                  
CONECT    5    2    6   10                                                  
CONECT    6    5    8    9                                                  
CONECT    7    3                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0002432 (Sumiki's acid)

COMPND    HMDB0002432
HETATM    1  O1  UNL     1       3.489   0.901   0.528  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.729   0.062   0.021  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.267  -0.964  -0.710  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.299   0.194   0.218  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.614   1.170   0.927  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.733   0.914   0.858  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.835  -0.227   0.097  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.126  -0.897  -0.255  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.628  -0.386  -1.452  1.00  0.00           O  
HETATM   10  O4  UNL     1       0.362  -0.621  -0.259  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.989  -1.249  -1.630  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.114   1.981   1.435  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.515   1.511   1.319  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.946  -1.978  -0.408  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.861  -0.788   0.558  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.220   0.379  -1.246  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5   10
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   10
CONECT    8    9   14   15
CONECT    9   16
END
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SMILES for HMDB0002432 (Sumiki's acid)

OCC1=CC=C(O1)C(O)=O
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INCHI for HMDB0002432 (Sumiki's acid)

InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-(Hydroxymethyl)-2-furoic acidChEBI
5-Hydroxymethyl-2-furancarboxylic acidChEBI
5-Hydroxymethyl-furan-2-carboxylic acidChEBI
5-Hydroxymethylfuran-2-carboxylic acidChEBI
5-Hydroxymethylfuranoic acidChEBI
5-Hydroxymethylfuroic acidChEBI
5-Hydroxymethyl-2-furoic acidKegg
5-(Hydroxymethyl)-2-furoateGenerator
5-Hydroxymethyl-2-furancarboxylateGenerator
5-Hydroxymethyl-furan-2-carboxylateGenerator
5-Hydroxymethylfuran-2-carboxylateGenerator
5-HydroxymethylfuranoateGenerator
5-HydroxymethylfuroateGenerator
5-Hydroxymethyl-2-furoateGenerator
5-(Hydroxymethyl)- 2-furancarboxylateHMDB
HMFA compoundMeSH, HMDB
Sumiki's acidChEBI
2-(Hydroxymethyl)furan-5-carboxylic acidHMDB
5-(Hydroxymethyl)-2-furancarboxylic acidHMDB
5-Hydroxymethyl-2-furanoateHMDB
5-Hydroxymethyl-2-furanoic acidHMDB
Sumikis' acidHMDB
Sumikis’ acidHMDB
Sumiki’s acidHMDB
Chemical FormulaC6H6O4
Average Molecular Weight142.1094
Monoisotopic Molecular Weight142.02660868
IUPAC Name5-(hydroxymethyl)furan-2-carboxylic acid
Traditional Name5-hydroxymethyl-2-furoic acid
CAS Registry Number6338-41-6
SMILES
OCC1=CC=C(O1)C(O)=O
InChI Identifier
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
InChI KeyPCSKKIUURRTAEM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acids
Alternative Parents
Substituents
  • Furoic acid
  • Heteroaromatic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point349.40 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility227300 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.550 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility30.9 g/LALOGPS
logP0.11ALOGPS
logP-0.16ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)-6.6ChemAxon
pKa (Strongest Basic)6.42ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.4 m³·mol⁻¹ChemAxon
Polarizability13.01 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
DarkChem[M+H]+129.44831661259
DarkChem[M-H]-128.51731661259
DeepCCS[M+H]+125.83930932474
DeepCCS[M-H]-122.54230932474
DeepCCS[M-2H]-159.42130932474
DeepCCS[M+Na]+134.44430932474
AllCCS[M+H]+129.732859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-124.932859911
AllCCS[M+Na-2H]-126.532859911
AllCCS[M+HCOO]-128.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.22 minutes32390414
Predicted by Siyang on May 30, 20229.4637 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.14 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid86.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sumiki's acidOCC1=CC=C(O1)C(O)=O2786.8Standard polar33892256
Sumiki's acidOCC1=CC=C(O1)C(O)=O1377.3Standard non polar33892256
Sumiki's acidOCC1=CC=C(O1)C(O)=O1412.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sumiki's acid,1TMS,isomer #1C[Si](C)(C)OCC1=CC=C(C(=O)O)O11509.6Semi standard non polar33892256
Sumiki's acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(CO)O11452.9Semi standard non polar33892256
Sumiki's acid,2TMS,isomer #1C[Si](C)(C)OCC1=CC=C(C(=O)O[Si](C)(C)C)O11553.4Semi standard non polar33892256
Sumiki's acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)O)O11733.1Semi standard non polar33892256
Sumiki's acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(CO)O11693.8Semi standard non polar33892256
Sumiki's acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)O11994.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sumiki's acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00vm-9500000000-b2d1e3aaf404151d4d9d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sumiki's acid GC-MS (2 TMS) - 70eV, Positivesplash10-00dj-9840000000-336219774bf0ad3308482017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sumiki's acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 0V, negative-QTOFsplash10-0006-0900000000-e5e4c9ab22ecc0c031272020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 0V, negative-QTOFsplash10-0006-1900000000-f0510b9694865db5b8a92020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 0V, negative-QTOFsplash10-0006-2900000000-2b9147f983aabe5f4bce2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 0V, negative-QTOFsplash10-0006-3900000000-5edfe3cceba737b695bb2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 1V, negative-QTOFsplash10-0006-5900000000-2bbe5a106406837f97152020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 1V, negative-QTOFsplash10-0007-9700000000-4860ecd2a9e902ab90192020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 1V, negative-QTOFsplash10-0005-9500000000-9a092fe26e7cb22bb0112020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 1V, negative-QTOFsplash10-0005-9400000000-2ce66457ed8632da68eb2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 2V, negative-QTOFsplash10-0002-9200000000-fa8f72b72bb2d33bae172020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 2V, negative-QTOFsplash10-00kb-9000000000-14d9ae43c6246fb6bef62020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 3V, negative-QTOFsplash10-00kb-9000000000-eba6fe49d9507453bd442020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 4V, negative-QTOFsplash10-014j-9000000000-9eaaaaf4c5e8684ba8c82020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 5V, negative-QTOFsplash10-014j-9000000000-2990c55614ca2d807fb82020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 6V, negative-QTOFsplash10-014i-9000000000-b488c1f5e67f424a4c6e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid n/a 9V, negative-QTOFsplash10-0002-9000000000-381873a57e49d091f23d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid n/a 9V, negative-QTOFsplash10-014i-9000000000-8694c521db85b08bb7182020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 0V, positive-QTOFsplash10-0006-0900000000-878e80e3d21462667d812020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 0V, positive-QTOFsplash10-002f-0900000000-2fc219c3ceb2b4b888ad2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sumiki's acid Orbitrap 0V, positive-QTOFsplash10-004l-0900000000-87a331e5b1cada010f1b2020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sumiki's acid 10V, Positive-QTOFsplash10-004l-0900000000-08804dfdee64d8fdccb22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sumiki's acid 20V, Positive-QTOFsplash10-004i-4900000000-0c060367d722922909bf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sumiki's acid 40V, Positive-QTOFsplash10-0api-9100000000-d9e22985d8ab441a90702016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sumiki's acid 10V, Negative-QTOFsplash10-0006-1900000000-f7fb16cac73dc48ebe682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sumiki's acid 20V, Negative-QTOFsplash10-00dm-8900000000-0798d45e72bf3baf92a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sumiki's acid 40V, Negative-QTOFsplash10-0gi0-9000000000-9c924e2e07dc848090b62016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Quadrupole Ion Trap, ESI-, Adduct: [M-H]-)2022-02-11FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Quadrupole Ion Trap, ESI+, Adduct: [M+H]+)2022-02-11FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified15.1(1.4-28.8) umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified12.2 (0.9-34.4) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified3.2 (0.9-44.0) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified7.3 (0.8-26.1) umol/mmol creatinineAdolescent (13-18 years old)Both
Normal		 details
UrineDetected and Quantified1.6 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified1.7 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified9.143 +/- 4.737 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected and Quantified7.185 +/- 5.965 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified8.298 +/- 6.579 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Gastroesophageal reflux disease
    • Analysis of 30 no...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023004
KNApSAcK IDC00052414
Chemspider ID72827
KEGG Compound IDC20448
BioCyc IDCPD-14103
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6680
PubChem Compound80642
PDB IDNot Available
ChEBI ID89118
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1059531
References
Synthesis ReferenceShmagina, N. N.; Moshkin, P. A. Preparation of 5-hydroxymethyl-2-furoic acid and its butyl ester. Plasticheskie Massy (1964), (2), 51-2.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Lawson AM, Chalmers RA, Watts RW: Urinary organic acids in man. I. Normal patterns. Clin Chem. 1976 Aug;22(8):1283-7. [PubMed:949837 ]
  2. Mrochek JE, Rainey WT Jr: Identification and biochemical significance of substituted furans in human urine. Clin Chem. 1972 Aug;18(8):821-8. [PubMed:5043270 ]
  3. Blau K, Summer GK, Newsome HC, Edwards CH: Phenylalanine loading and aromatic acid excretion in normal subjects and heterozygotes for phenylketonuria. Clin Chim Acta. 1973 May 18;45(3):197-205. [PubMed:4708049 ]
  4. Jellum E, Borresen HC, Eldjarn L: The presence of furan derivatives in patients receiving fructose-containing solutions intravenously. Clin Chim Acta. 1973 Aug 30;47(2):191-201. [PubMed:4202014 ]