D-Glucosamine

HCID 439213CAS 3416-24-8

기본 정보

표준 SMILES
N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey
MSWZFWKMSRAUBD-IVMDWMLBSA-N
분자식
C6H13NO5
평균 분자량
179.17 g/mol

개요

2-amino-2-deoxy-D-glucopyranose is a D-glucosamine whose structure comprises D-glucopyranose having an amino substituent at position 2. It has a role as a geroprotector, a mouse metabolite and an Escherichia coli metabolite. It is functionally related to a D-glucopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-glucopyranose.

이름 및 식별자

우선 이름
D-Glucosamine
IUPAC
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

이름 및 동의어

glucosamineD-glucosamine2-amino-2-deoxy-D-glucopyranosechitosamine(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triolGlucosaminaMediflex(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydro-2H-pyran-2,4,5-triol2-Deoxy-2-amino-D-glucoseD-GlcN2-deoxy-2-amino-d-glucopyranose2-Amino-2-deoxy-D-glucose
이름 더 보기
2-deoxy-2-amino-glucose2-amino-2-deoxy-glucopyranoseCHEBI:5417CHEMBL4932872-Deoxy-2-Amino-Glucopyranose2-amino-2-deoxy-glucopyranosideCHEBI:173152-Deoxy-2-Amino-Glucopyranoside

데이터베이스 식별자

CAS
3416-24-8
PubChem CID
439213
ChEMBL
CHEMBL493287
ChEBI
CHEBI:47977
EC Number
222-311-2
Nikkaji
J412.978D

물성

구조 계산 물성

XLogP
-2.8
극성 표면적
116 Ų
수소 결합 공여자 수
5
수소 결합 수용자 수
6
회전 가능 결합 수
1
무거운 원자 수
12

실험 및 물리화학적 성질

Chemical ClassesBiological Agents -> Monosaccharides and Derivatives
Cosmetics · 2건

Cosmetic ingredients (Glucosamine) -> CIR (Cosmetic Ingredient Review)

Antistatic; Hair conditioning

Solubility330 mg/mL
Dietary IngredientsGlucosamine
Human DrugsBreast Feeding; Lactation; Complementary Therapies
Melting Point · 2건

88 °C

88 °C

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (6 of 6) of all reports.

Not Classified

Aggregated GHS information provided per 6 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

Chemical: D-Glucose, 2-amino-2-deoxy-

Glucosamine: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - D-Glucose, 2-amino-2-deoxy-: Environment tier I assessment
Hazard Classes and CategoriesNot Classified

안전 및 보호

Disposal Methods · 1건

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

독성 정보

Hepatotoxicity · 1건

In controlled trials, glucosamine and its combination with chondroitin have not been linked to serum enzyme elevations or to instances of clinically apparent liver injury. In addition, cases of clinically apparent liver injury have not been reported from prospective trials. Recently, several cases reports and small series of clinically apprent liver injury attributed to glucosamine (with or without chondroitin) have been published, but the relationship of glucosamine itself as opposed to other herbals in the implicated products or to potential contaminants, remains unclear and several cases were considered only "possibly" related to glucosamine. The time to onset is usually 1 to 4 weeks after starting the preparation and the pattern of injury is typically hepatocellular or mixed. At least one instance of acute liver failure has been reported. Immunoallergic features (rash, fever, eosinophilia) can occur, but are usually not prominent. Most patients were reported to recover within 4 to 8 weeks of stopping. There have not been instances of rechallenge with glucosamine, and the purity and concentration of glucosamine in the products used have not been reported.

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that glucosamine is expected to have very high mobility in soil(SRC). The pKa of glucosamine is 7.58(3), indicating that this compound will partially exist in cation form in the environment and cations generally absorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4). Volatilization of the neutral form of glucosamine from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 7.7X10-16 atm-cu m/mole(SRC), using a fragment constant estimation method(5). Volatilization of the cation from moist soil surfaces will not occur as ionic species do not volatilize. Glucosamine is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 9.0X10-8 mm Hg(SRC), determined from a fragment constant method(6). Glucosamine is expected to biodegrade fairly rapidly in aerobic soil environments based on a grab sample study using two different soils where 36 and 56% mineralization and 65 and 70% mineralization were reported after 1 and 8 weeks, respectively(7).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that glucosamine is not expected to adsorb to suspended solids and sediment(SRC). However, glucosamine will exist partially in the cation form at pH values of 5 to 9 based on a pKa of 7.58(5) and cations generally adsorb more strongly to organic carbon and clay than their neutral counterparts(6). Volatilization from water surfaces is not expected(3) for the neutral species based upon an estimated Henry's Law constant of 7.7X10-16 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Volatilization of the cation from water surfaces is not expected to occur as ionic species do not volatilize. According to a classification scheme(7), an estimated BCF of 3(SRC), from an estimated log Kow of -4.2(8) and a regression-derived equation(9), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Glucosamine is expected to biodegrade fairly rapidly in aerobic water based on a soil grab sample study using two different soils where 36 and 56% mineralization and 65 and 70% mineralization were reported after 1 and 8 weeks, respectively(10).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), glucosamine, which has an estimated vapor pressure of 9.0X10-8 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase glucosamine may be removed from the air by wet or dry deposition(SRC). Glucosamine does not contain a chromophore that absorbs at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight(3).

Toxicity Summary · 2건

The Expert Panel for Cosmetic Ingredient Safety concluded that Glucosamine is safe in cosmetics in the present practices of use and concentration described in this safety assessment when formulated to be non-irritating.

Safe for use in cosmetics, with qualifications

Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc of glucosamine can be estimated to be 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that glucosamine is expected to have very high mobility in soil. The pKa of glucosamine is 7.58(3), indicating that this compound will partially exist in cation form in the environment and cations generally adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4). The amino sugar units in glucosamine may link, through the action of phenolase enzymes, to soil humic polymers(5).

Natural Pollution SourcesGlucosamine is an important constituent of the cell wall of most microorganisms(1), and is found in chitin, in mucoproteins, and in mucopolysaccharides(2).
Artificial Pollution SourcesGlucosamine's production and use as an antiarthritic(1) and in biochemical research(2) may result in its release to the environment through various waste streams(SRC).

화학 및 산업

약리 정보

ATC Code · 2건

M - Musculo-skeletal system

QM - Musculo-skeletal system

Pharmacodynamics · 1건

The administration of glucosamine, in theory, provides a building block towards the synthesis of glycosaminoglycans, slowing the progression of osteoarthritis and relieving symptoms of joint pain. Studies to this date examining the efficacy of glucosamine sulfate have been inconclusive. Glycosaminoglycans contribute to joint cartilage elasticity, strength, and flexibility. A systematic review of various studies and guidelines determined that modest improvements were reported for joint pain and function in patients taking glucosamine. A consistent joint space narrowing was observed, but with an unclear clinical significance.

Mechanism of Action · 2건

The mechanism of action of glucosamine in joint health is unclear, however there are several possible mechanisms that contribute to its therapeutic effects. Because glucosamine is a precursor for glycosaminoglycans, and glycosaminoglycans are a major component of joint cartilage, glucosamine supplements may help to rebuild cartilage and treat the symptoms of arthritis. Some in vitro studies show evidence that glucosamine reduces inflammation via inhibition of interferon gamma and Nuclear factor kappa B subunit 65 (NF-κB p65), improving the symptoms of arthritis and joint pain. Clinical relevance is unknown at this time.

When taken up by living cells, glucosamine reacts with ATP to form glucosamine-6-phosphate, the natural precursor of glycosaminoglycans (GAGs) that contain N-acetylglucosamine (keratan sulfate and Hyaluronan) and those that have N-acetylgalactosamine (heparan sulfate and chondroitin sulfate). These GAGs are polysaccharides composed of hexosamines and monosaccharides (e.g., galactose and glucuronic acid) arranged as a linear chain of repeating disaccharide units (such as the glucuronic acid and N-acetylgalactosamine-6-sulfate of chondroitin sulfate). With the exception of hyaluronan, GAGs do not exist alone in nature but are attached to specific "core" proteins, and the composite structures are called proteoglycans (protein-glycosaminoglycans). Both hyaluronan and many different kinds of proteoglycans (such as aggrecan, versican, and syndecan) are abundant throughout the body where they perform diverse functions.

Biological Half-Life · 3건

The estimated half-life for glucosamine is 15 hours after an oral dose. After a bolus intravenous injection of 1005 mg crystalline glucosamine sulfate, the parent drug has an apparent half life of 1.11 hours.

Glucosamine elimination half-life /in twelve healthy volunteers/ was only tentatively estimated to average 15 hr.

... After i.v. administration the radioactivity due to glucosamine appears in plasma and is rapidly eliminated, with an initial half life of 0.28 hr.

Metabolism/MetabolitesGlucosamine undergoes metabolism in the liver. Metabolism information for glucosamine is limited in the literature.
Absorption, Distribution and Excretion · 6건

In a pharmacokinetic study, glucosamine was 88.7% absorption by the gastrointestinal tract. Absolute oral bioavailability was 44%, likely due to the hepatic first-pass effect. In a pharmacokinetic study of 12 healthy adults receiving oral crystalline glucosamine, plasma levels increased up to 30 times the baseline levels and Cmax was 10 microM with a 1,500 mg once-daily dose. Tmax was about 3 hours. AUC was 20,216 ± 5021 after a 15,000 mg dose.

Fecal excretion of glucosamine in a pharmacokinetic study was 11.3% within 120 hours after administration. Urinary elimination was found to be 1.19% within the first 8 hours post-administration.

Results of a pharmacokinetic study of 12 healthy volunteers receiving three daily consecutive oral administrations of glucosamine sulfate soluble powder demonstrated glucosamine distribution to extravascular compartments. Human pharmacokinetic data for glucosamine is limited in the literature, however, a large animal model study of horses revealed a mean apparent volume of distribution of 15.4 L/kg. Concentrations of glucosamine ranged from 9-15 microM after an intravenous dose, and 0.3-0.7 microM after nasogastric dosing. These concentrations remained in the range of 0.1-0.7 microM in the majority of horses 12 hours after dosing, suggesting effectiveness of a once-daily dose. In rats and dogs, radioactivity from a C-14 labeled dose of glucosamine is detected in the liver, kidneys, articular cartilage, and other areas.

Information on the absorption and serum pharmacokinetics for dietary glucosamine is very limited, and in some case, the available data are contradictory. For example, in one series of studies, (14)C-glucosamine was given orally to rats, dogs, and humans, and in all cases, the radiolabel was described as "efficiently" absorbed, reaching a plasma peak after about 4 hours. A high percentage of the radiolabel (about 35%) was excreted in the urine, and a similar amount was last in expired air. On the other hand, the laboratory that conducted this experiment was unable to detect chemical amounts of glucosamine in human serum after a single oral dose at 100 mg/kg (five times the clinical dose) using a chromatographic assay with a limit of detection of about 14 uM. This suggests that the bioavailable glucosamine in human serum after the normal recommended dosage (20 mg/kg) is well below 10 uM.

About 90% of glucosamine administered orally as a glucosamine salt get absorbed from the small intestine, and from there it is transported via the portal circulation to the liver. It appears that a significant fraction of the ingested glucosamine is catabolized by first-pass metabolism in the liver. Free glucosamine is not detected in the serum after oral intake, and it si not presently known how much of an ingested dose is taken up in the joints in humans. Some uptake in the articular cartilage is seen in animal studies.

Twelve healthy volunteers received three consecutive once-daily oral administrations of glucosamine sulfate soluble powder at the doses of 750, 1,500, and 3,000 mg, in an open, randomised, cross-over fashion. Glucosamine was determined in plasma collected up to 48 hr after the last dose. ... Endogenous plasma levels of glucosamine were detected (10.4-204 ng/ml, with low intra-subject variability). Glucosamine was rapidly absorbed after oral administration and its pharmacokinetics were linear in the dose range 750-1,500 mg, but not at 3,000 mg, where the plasma concentration-time profiles were less than expected based on dose-proportionality. Plasma levels increased over 30-folds from baseline and peaked at about 10 microM with the standard 1,500 mg once-daily dosage. Glucosamine distributed to extravascular compartments and its plasma concentrations were still above baseline up to the last collection time.

용도 및 제조

Uses · 6건

CIR ingredient: Glucosamine

Present in chitin, mucoproteins, and mucopolysaccharides; [Merck Index] Used as a pharmaceutic aid, antiarthritic, and in biochemical research; [HSDB]

Antiarthritic

Biochemical research

Pharmaceutic aid

Use (kg; approx.) in Germany (2009): >25000

Methods of ManufacturingFound in chitin, in mucoproteins, and in mucopolysaccharides.
Formulations/PreparationsThe three forms of glucosamine available commercially are glucosamine hydrochloride, glucosamine sulfate and N-acetyl glucosamine.
Use ClassificationCosmetics -> Antistatic; Hair conditioning
General Manufacturing InformationD-Glucose, 2-amino-2-deoxy-: ACTIVE

관련 반응

41건

연결된 노트

불러오는 중…