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Showing Compound Sumiki's acid (FDB023004)

Record Information
Version1.0
Creation date2011-09-21 00:23:08 UTC
Update date2025-11-19 02:43:00 UTC
Primary IDFDB023004
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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) [HMDB]
CAS Number6338-41-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
5-(hydroxymethyl)- 2-Furancarboxylatehmdb
5-(hydroxymethyl)-2-Furoatehmdb
5-(hydroxymethyl)-2-Furoic acidhmdb
5-hydroxymethylfuranoatehmdb
5-hydroxymethylfuranoic acidhmdb
5-hydroxymethylfuroatehmdb
5-hydroxymethylfuroic acidhmdb
Predicted 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
Chemical FormulaC6H6O4
IUPAC name5-(hydroxymethyl)furan-2-carboxylic acid
InChI IdentifierInChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
InChI KeyPCSKKIUURRTAEM-UHFFFAOYSA-N
Isomeric SMILESOCC1=CC=C(O1)C(O)=O
Average Molecular Weight142.1094
Monoisotopic Molecular Weight142.02660868
Classification
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
Disposition

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSumiki's acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00vm-9500000000-b2d1e3aaf404151d4d9dSpectrum
Predicted GC-MSSumiki's acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dj-9840000000-336219774bf0ad330848Spectrum
Predicted GC-MSSumiki's acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, negativesplash10-0006-0900000000-e5e4c9ab22ecc0c031272020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, negativesplash10-0006-1900000000-f0510b9694865db5b8a92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, negativesplash10-0006-2900000000-2b9147f983aabe5f4bce2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, negativesplash10-0006-3900000000-5edfe3cceba737b695bb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-0006-5900000000-2bbe5a106406837f97152020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-0007-9700000000-4860ecd2a9e902ab90192020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-0005-9500000000-9a092fe26e7cb22bb0112020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-0005-9400000000-2ce66457ed8632da68eb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-0002-9200000000-fa8f72b72bb2d33bae172020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-00kb-9000000000-14d9ae43c6246fb6bef62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-00kb-9000000000-eba6fe49d9507453bd442020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-014j-9000000000-9eaaaaf4c5e8684ba8c82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-014j-9000000000-2990c55614ca2d807fb82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-014i-9000000000-b488c1f5e67f424a4c6e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, negativesplash10-0002-9000000000-381873a57e49d091f23d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, negativesplash10-014i-9000000000-8694c521db85b08bb7182020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-0006-0900000000-878e80e3d21462667d812020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-002f-0900000000-2fc219c3ceb2b4b888ad2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-004l-0900000000-87a331e5b1cada010f1b2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0900000000-08804dfdee64d8fdccb22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-0c060367d722922909bf2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-9100000000-d9e22985d8ab441a90702016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-f7fb16cac73dc48ebe682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dm-8900000000-0798d45e72bf3baf92a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gi0-9000000000-9c924e2e07dc848090b62016-08-03View Spectrum
NMRNot Available
ChemSpider ID72827
ChEMBL IDCHEMBL468037
KEGG Compound IDC20448
Pubchem Compound ID80642
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02432
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference