ContaminantDB: D-GLUCONIC ACID

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:07:06 UTC

Update Date

2016-11-09 01:09:37 UTC

Accession Number

CHEM005846

Identification

Common Name

D-GLUCONIC ACID

Class

Small Molecule

Description

A gluconic acid having D-configuration.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HMDB Contaminants - Urine
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoic acid	ChEBI
D-Gluco-hexonic acid	ChEBI
D-Gluconsaeure	ChEBI
D-Glukonsaeure	ChEBI
Dextronic acid	ChEBI
Glycogenic acid	ChEBI
Hexonic acid	ChEBI
Maltonic acid	ChEBI
D-Gluconate	Kegg
(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoate	Generator
D-Gluco-hexonate	Generator
Dextronate	Generator
Glycogenate	Generator
Hexonate	Generator
Maltonate	Generator
D-Gluconic acid	Generator
Gluconate	Generator
2,3,4,5,6-Pentahydroxy-hexanoate	HMDB
2,3,4,5,6-Pentahydroxy-hexanoic acid	HMDB
2,3,4,5,6-Pentahydroxyhexanoate	HMDB
2,3,4,5,6-Pentahydroxyhexanoic acid	HMDB
GCO	HMDB
Glosanto	HMDB
Glyconate	HMDB
Glyconic acid	HMDB
Pentahydroxycaproate	HMDB
Pentahydroxycaproic acid	HMDB
Boron gluconate	HMDB
Gluconic acid, (113)indium-labeled	HMDB
Gluconic acid, calcium salt	HMDB
Gluconic acid, cesium(+3) salt	HMDB
Gluconic acid, lanthanum(+3) salt	HMDB
Gluconic acid, sodium salt	HMDB
Gluconic acid, strontium (2:1) salt	HMDB
Magnerot	HMDB
Manganese gluconate	HMDB
Sodium gluconate	HMDB
Zinc gluconate	HMDB
Gluconic acid, (159)dysprosium-labeled salt	HMDB
Gluconic acid, aluminum (3:1) salt	HMDB
Gluconic acid, ammonium salt	HMDB
Gluconic acid, magnesium (2:1) salt	HMDB
Gluconic acid, (14)C-labeled	HMDB
Gluconic acid, 1-(14)C-labeled	HMDB
Gluconic acid, 6-(14)C-labeled	HMDB
Gluconic acid, cobalt (2:1) salt	HMDB
Gluconic acid, copper salt	HMDB
Gluconic acid, manganese (2:1) salt	HMDB
Gluconic acid, potassium salt	HMDB
Gluconic acid, tin(+2) salt	HMDB
Gluconic acid, zinc salt	HMDB
Lithium gluconate	HMDB
Magnesium gluconate	HMDB
Gluconic acid, (99)technecium (5+) salt	HMDB
Gluconic acid, fe(+2) salt, dihydrate	HMDB
Gluconic acid, monolithium salt	HMDB
Gluconic acid, monopotassium salt	HMDB
Gluconic acid, monosodium salt	HMDB

Chemical Formula

C₆H₁₂O₇

Average Molecular Mass

196.155 g/mol

Monoisotopic Mass

196.058 g/mol

CAS Registry Number

526-95-4

IUPAC Name

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

Traditional Name

gluconate

SMILES

OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

InChI Identifier

InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

InChI Key

RGHNJXZEOKUKBD-SQOUGZDYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Gluconic_acid
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Alpha-hydroxy acid
Fatty acyl
Fatty acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

gluconic acid (CHEBI:33198 )
Uronic acids (C00257 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	159 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.4	ChemAxon
logS	-0.09	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	38.27 m³·mol⁻¹	ChemAxon
Polarizability	17.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0002-0932000000-202af87cea2d1f7184ab	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-005a-0920000000-2308d9356bc5bb01420e	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-014j-0950000000-61ab7adf15e353df4ba2	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (6 TMS)	splash10-0le9-1964000000-5eb7d6777170e1ad5fa0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0932000000-202af87cea2d1f7184ab	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0le9-1964000000-5eb7d6777170e1ad5fa0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0931000000-b07fcc4ac1e6701d32c8	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fr2-0930000000-181f7b697b591cf8080b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tu-9500000000-ebe398c88f74bb51e702	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (6 TMS) - 70eV, Positive	splash10-03fr-6121297000-698854fa2453487a1d69	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_6_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Gluconic acid,6TBDMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-06vj-1900000000-78e4a5d92be678c068e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-03ds-5900000000-f5d8284baa473ce9d77f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-014i-9500000000-7c5b20eef98d0e3d6cbb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0002-0900000000-b2632ca9154cc5e44438	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-002b-5900000000-4a3066f9dfd6653682fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-004i-9000000000-50f63dfd017a8380a47c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-056r-9000000000-91ccf7c8949c1c9d852a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0a6r-9000000000-6e40f1cebd8b460016b3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-0900000000-b2632ca9154cc5e44438	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-002b-5900000000-cf9b480ac397acfebc71	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-eca61f6a9c0f1d06e84d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-056r-9000000000-91ccf7c8949c1c9d852a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a6r-9000000000-6e40f1cebd8b460016b3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9000000000-3950065b412843471434	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0a6r-7900000000-5bb7335ada119405f6ad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-056r-5900000000-717fb7f30be3f6d61d46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-002b-6900000000-a8da6e6791f61d154360	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-052b-9500000000-a346a36e3dd0bea4abcc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9000000000-6e1dd3cd14f2b116fa7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-2900000000-42150530e3232b66059b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9500000000-763d7b03787732284c19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvi-9100000000-040569af699927ca6859	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05ic-9800000000-3571d4f2ff79bc0d7fa0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-9400000000-3cb207fadbe1fcae5cb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-8c900935a94065d0938b	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum