Bovine Metabolome Database: Showing metabocard for Sumiki's acid (BMDB0002432)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:55:20 UTC

Update Date

2020-04-22 15:11:00 UTC

BMDB ID

BMDB0002432

Secondary Accession Numbers

BMDB02432

Metabolite Identification

Common Name

Sumiki's acid

Description

Sumiki's acid 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. Sumiki's acid exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Sumiki's acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(Hydroxymethyl)-2-furoic acid	ChEBI
5-Hydroxymethyl-2-furancarboxylic acid	ChEBI
5-Hydroxymethyl-furan-2-carboxylic acid	ChEBI
5-Hydroxymethylfuran-2-carboxylic acid	ChEBI
5-Hydroxymethylfuranoic acid	ChEBI
5-Hydroxymethylfuroic acid	ChEBI
5-Hydroxymethyl-2-furoic acid	Kegg
5-(Hydroxymethyl)-2-furoate	Generator
5-Hydroxymethyl-2-furancarboxylate	Generator
5-Hydroxymethyl-furan-2-carboxylate	Generator
5-Hydroxymethylfuran-2-carboxylate	Generator
5-Hydroxymethylfuranoate	Generator
5-Hydroxymethylfuroate	Generator
5-Hydroxymethyl-2-furoate	Generator
5-(Hydroxymethyl)- 2-furancarboxylate	HMDB
HMFA compound	MeSH, HMDB
Sumiki's acid	ChEBI
2-(Hydroxymethyl)furan-5-carboxylic acid	HMDB
5-(Hydroxymethyl)-2-furancarboxylic acid	HMDB
5-Hydroxymethyl-2-furanoate	HMDB
5-Hydroxymethyl-2-furanoic acid	HMDB
Sumikis' acid	HMDB
Sumikis’ acid	HMDB
Sumiki’s acid	HMDB

Chemical Formula

C₆H₆O₄

Average Molecular Weight

142.1094

Monoisotopic Molecular Weight

142.02660868

IUPAC Name

5-(hydroxymethyl)furan-2-carboxylic acid

Traditional Name

5-hydroxymethyl-2-furoic acid

CAS Registry Number

6338-41-6

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 Key

PCSKKIUURRTAEM-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.11	ALOGPS
logP	-0.16	ChemAxon
logS	-0.66	ALOGPS
pKa (Strongest Acidic)	-6.6	ChemAxon
pKa (Strongest Basic)	6.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.4 m³·mol⁻¹	ChemAxon
Polarizability	13.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00vm-9500000000-b2d1e3aaf404151d4d9d	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00dj-9840000000-336219774bf0ad330848	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-0006-0900000000-e5e4c9ab22ecc0c03127	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-0006-1900000000-f0510b9694865db5b8a9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-0006-2900000000-2b9147f983aabe5f4bce	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-0006-3900000000-5edfe3cceba737b695bb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-0006-5900000000-2bbe5a106406837f9715	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-0007-9700000000-4860ecd2a9e902ab9019	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-0005-9500000000-9a092fe26e7cb22bb011	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-0005-9400000000-2ce66457ed8632da68eb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-0002-9200000000-fa8f72b72bb2d33bae17	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-00kb-9000000000-14d9ae43c6246fb6bef6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-00kb-9000000000-eba6fe49d9507453bd44	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-014j-9000000000-9eaaaaf4c5e8684ba8c8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, negative	splash10-014j-9000000000-2990c55614ca2d807fb8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, negative	splash10-014i-9000000000-b488c1f5e67f424a4c6e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 9V, negative	splash10-0002-9000000000-381873a57e49d091f23d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 9V, negative	splash10-014i-9000000000-8694c521db85b08bb718	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-0006-0900000000-878e80e3d21462667d81	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-002f-0900000000-2fc219c3ceb2b4b888ad	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-004l-0900000000-87a331e5b1cada010f1b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0900000000-08804dfdee64d8fdccb2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4900000000-0c060367d722922909bf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0api-9100000000-d9e22985d8ab441a9070	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-f7fb16cac73dc48ebe68	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dm-8900000000-0798d45e72bf3baf92a0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gi0-9000000000-9c924e2e07dc848090b6	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer