2-ケト-L-グロン酸水和物

2-keto-L-Gulonic acid

HCID 102424CAS 342385-52-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: VBUYCZFBVCCYFD-NUNKFHFFSA-N
分子式: C6H10O7
平均分子量: 194.14 g/mol
単同位体質量: 194.04265265

名称と識別子

優先名称: 2-keto-L-Gulonic acid
IUPAC: (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
現地名: 2-ケト-L-グロン酸水和物
英語名: 2-KETO-L-GULONIC ACID
分子式: C6H12O8
分子量: 212.15

名称と別名

2-Keto-L-gulonic acid526-98-7L-xylo-Hex-2-ulosonic acidL-xylo-2-Hexulosonic acidL-sorbosonic acid(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acidL-Xylohexulosonic acid2-Oxo-l-gulonic acidL-KetoidonateL-sorbosonate2-Dehydro-L-idonateI49386U15C

名称をさらに表示

2-ケト-L-グロン酸水和物Ascorbic acid impurity C CRS2-KETO-L-GULONIC ACID HYDRATE2-Keto-L-culonic acid2-Keto-L-gulonic acid H2O (1:x)2-Keto-L-gulonic acid hydrate,90%2-Keto-L-gulonic acid hydrateE chemL-xylo-2-Hexulosonicacid, hydrate (9CI)L-xylo-2-Hexulosonic acid, hydrate (1:?)(3S,4R,5S)-3,4,5,6-Tetrahydroxy-2-oxohexanoic acid xhydrate

DTXSID901031512CHEBI:36602RefChem:87760GlyTouCan:G17407TXDTXCID101516528G17407TX208-403-52-oxo-L-gulonate

データベース識別子

CAS: 342385-52-8、526-98-7
PubChem CID: 102424
DTXSID: DTXSID901031512
ChEBI: CHEBI:19543
UNII: I49386U15C
EC Number: 208-403-5、627-666-0
Nikkaji: J15.074F

物性

構造計算による物性

XLogP: -2.9
極性表面積: 135 Å²
水素結合供与体数: 5
水素結合受容体数: 7
回転可能結合数: 5
重原子数: 13
形式電荷: 0
複雑度: 201

物理化学的性質

融点: 159 · 159-162 °C
貯蔵温度: Hygroscopic, Refrigerator, under inert atmosphere
溶解性: DMSO（微量）、水（微量）
外見: 個体
色: オフホワイトからペールベージュ
安定性: 吸湿性
InChI: InChI=1/C6H10O7.H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-4,7-10H,1H2,(H,12,13);1H2/t2-,3+,4-;/s3
InChIKey: AJDGHHWRQQMMDK-KORJBYCENA-N
SMILES: [C@@H](O)(C(=O)C(=O)O)[C@H](O)[C@@H](O)CO.O |&1:0,7,9,r|

化学的性質

化学的特性beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 05-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/2059

Hazard Classes and Categories · 2 件

Eye Irrit. 2 (50%)；Eye Irrit. 2 (50%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

法規制情報

Regulatory InformationStatus: Active Update: 05-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/2059

安全データ

risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36

化学と産業

応用分野 · 1 件

使用L-xylo-2-Hexulosonic Acid Hydrate is the direct precursor of vitamin C (A786990); a physiological antioxidant and coenzyme for a number of hydroxylation reactions. Required for collagen synthesis and widely distributed in plants and animals. Inadequate intake results in deficiency syndromes such as scurvy. Also used as an antimicrobial and antioxidant in foodstuffs.