GlyTouCan:G09597LJ

HCID 24749CAS 1990-29-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=CC(O)C(O)C(O)C(O)CO
InChIKey: GZCGUPFRVQAUEE-UHFFFAOYSA-N
分子式: C6H12O6
平均分子量: 180.16 g/mol
単同位体質量: 180.0633881

概要

Aldohexose is a hexose with a (potential) aldehyde group at one end. It is an aldose and a hexose.

名称と識別子

優先名称: GlyTouCan:G09597LJ
IUPAC: 2,3,4,5,6-pentahydroxyhexanal
現地名: D-アルトロース
英語名: D-ALTROSE
分子式: C6H12O6
分子量: 180.16

名称と別名

RefChem:675366GlyTouCan:G09597LJG09597LJ2,3,4,5,6-pentahydroxyhexanal93780-23-53458-28-4Mannose, D-L-(-)-GalactoseD-Glucose-3,4-13C2D-(+)-GlucoseD-Glucose-2-d1D-(+) Glucose

名称をさらに表示

D-アルトロースD(+)-アルトロースD(+)‐アルトロースD-アルトロース, 99.5+%(HPLC)D-アルトロース, 99+%(HPLC)D-(+)-アルトロースアルトロース, D-D(-)-アルトロース(2S,3R,4R,5R)-2,3,4,5,6-ペンタヒドロキシヘキサナールAltd-[UL-13C6]altrose(2S,3R,4R,5R)-2,3,4,5,6-PentahydroxyhexanalaltroseD-ALTROSEB-D-AltroseALTROSE, D-α-D-AltroseD-(+)-ALTROSEALTROSE, D-(RG)

D-Mannose-3-13CL-(+)-Gulose67759-25-5Glucose, liquidAldohexoseGalactose, D-2,3,4,5,6-pentakis(oxidanyl)hexanalGalactose, L- (8CI)

データベース識別子

CAS: 1990-29-0、25191-16-6、2595-98-4、3458-28-4、45009-62-9、50-99-7、8027-56-3、93780-23-5
PubChem CID: 24749
DTXSID: DTXSID70860057
ChEMBL: CHEMBL1206211
ChEBI: CHEBI:33917
EC Number: 222-392-4
Nikkaji: J2.733.971I

物性

構造計算による物性

XLogP: -2.9
極性表面積: 118 Å²
水素結合供与体数: 5
水素結合受容体数: 6
回転可能結合数: 5
重原子数: 12
形式電荷: 0
複雑度: 138

実験および物理化学的性質

Chemical ClassesBiological Agents -> Monosaccharides and Derivatives

DrugsPharmaceuticals

Vapor Pressure0.00000002 [mmHg]

Physical DescriptionWhite hygroscopic powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 106 · 106-108 °C
比旋光度: 20 · D20 +32.6° (c = 7.6)
沸点: 232.96 °C · 232.96°C (rough estimate)
比重(密度): 1.581 · 1.581
屈折率: 1.586 · 1.5860 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO（微量）、メタノール（微量、加温）、水（微量）
外見: 粉
酸解離定数(Pka): 12.45 · 12.45±0.20(Predicted)
色: ホワイトからオフホワイト
Merck: 13 · 13,319
BRN: 1724621 · 1724621
InChI: 1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
InChIKey: GZCGUPFRVQAUEE-UHFFFAOYSA-N
SMILES: OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O
LogP: -3.29 · -3.290 (est)
CAS データベース: 1990 · 1990-29-0(CAS DataBase Reference)

化学的性質

化学的特性white to off-white powder

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 99.4% (158 of 159) of all reports.

Not Classified

Aggregated GHS information provided per 159 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 5 件

Chemical: D-Mannose

Chemical: Liquid glucose

Status: Active Update: 15-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23819

D-Mannose: Does not have an individual approval but may be used under an appropriate group standard

Liquid glucose: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety Information · 2 件

IMAP assessments - D-Mannose: Human health tier I assessment

IMAP assessments - Liquid glucose: Human health tier I assessment

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 3
hs_code: 29400090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36-26
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesIsomer of glucose; [ChemIDplus]

General Manufacturing InformationD-Mannose: ACTIVE

応用分野 · 1 件

使用D-Altrose is the epimer of D-glucose at C3 and have recently been discovered to possess antioxidant properties by the suppression of reactive oxygen species production in mitochondria due to competiti on with D-glucose at the cellular level.

調製方法 · 1 件

純化方法Crystallise D-altrose from aqueous EtOH. If it is obtained by the hydrolysis of the acetate, then it may contain sodium and acetate ions. Ions are best removed by dissolving in H2O, passing through suitable columns of ion-exchange resins, e.g. Amberlite IR-120 and Duolite A, and concentrating in a vacuum to a syrup. This is dissolved in MeOH, filtered and evaporated in a vacuum desiccator over granular CaCl2. The thick syrup is inoculated with seed crystals, stirred, and before it sets to a magma of crystals, transfer the crystals with MeOH to a Büchner funnel. Recrystallise them in the same way. -D-Altrofuranoside has initial [] D ~-69o (c 4, H2O) which mutarotates to +33o. [Richtmeyer Methods in Carbohydrate Chemistry I 107 Academic Press 1962, Beilstein 1 IV 4301, see Angyal Adv Carbohydrate Chem Biochem 42 15 1984 for ratio of anomers in solution.]