Alpha-Lactose monohydrate

Name: Alpha-Lactose monohydrate (CAS 64044-51-5) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 64044-51-5 · C₁₂H₂₄O₁₂ · MW 360.31 g/mol

关于 Alpha-Lactose monohydrate

Alpha-Lactose monohydrate 是一种化学品，登记号为 CAS 64044-51-5，分子式为 C₁₂H₂₄O₁₂，摩尔质量为 360.31 g/mol。

该分子包含 48 个原子，通过 48 个化学键连接。该化合物的完整系统 IUPAC 名称为 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;hydrate。上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面，极性表面积 PSA = 191 Å²，9 个氢键供体和 12 个氢键受体。这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质

Molecular formula	C₁₂H₂₄O₁₂
Molar mass	360.31 g/mol
IUPAC	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;hydrate
SMILES	`C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O.O`
InChIKey	`WSVLPVUVIUVCRA-KPKNDVKVSA-N`
logP (XLogP3)	—
PSA	191 Å²
HBD / HBA	9 / 12
PubChem CID	CID 104938 ↗

科学文献

Brak articles naukowych dla CAS 64044-51-5 w PubMed / OpenAlex / Semantic Scholar.

同义词

5989-81-1 · alpha-Lactose monohydrate · alpha-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-, monohydrate · RefChem:1076517 · DTXCID90820517 · 611-913-4 · Lactose monohydrate · alpha-D-Lactose monohydrate · D-Lactose monohydrate · 64044-51-5 · Respitose · alpha-lactose hydrate · Lactose monohydrate [NF] · EWQ57Q8I5X · a-D-Glucopyranose, 4-O-b-D-galactopyranosyl-, monohydrate

数据来源

📊 PubChem CID 104938 — NIH
🔬 NIST WebBook — 光谱
🌐 Wikidata
💊 ChEMBL — 生物活性

📜 许可与来源PREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/104938
Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)

ENGRAVEDNORMAL

alpha-Lactose monohydrate (CAS 64044-51-5), C₁₂H₂₄O₁₂ - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL preview

MG-STL-64044-51-5-ENGRAVED · 582,354 △ · 28 MB · SHA-256 635ea23be4fb5351

下载 3D 模型 · ENGRAVED · C H O

alpha-Lactose monohydrate (CAS 64044-51-5), C₁₂H₂₄O₁₂ - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-64044-51-5-NORMAL · 19,968 △ · 975 KB · SHA-256 0bcadc14a507f187

下载 3D 模型

模型: alpha-Lactose monohydrate · 64044-51-5
InChIKey: WSVLPVUVIUVCRA-KPKNDVKVSA-N
许可协议: CC BY-SA 4.0 International (来源权利未确定 — 尚未授予)
署名: MolGod Scientific — alpha-Lactose monohydrate (CAS 64044-51-5)
许可与来源记录: alpha-Lactose monohydrate (CAS 64044-51-5) →
MolGod 分子记录: alpha-Lactose monohydrate →
源数据: PubChem CID 104938 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 59d3f622957e · 生成于 2026-10-08
SHA-256 (STL): 0bcadc14a507f187ea2f6c8bfdfafb5ae78d912c66aabc72c73be85edc52154d
MD5 (STL): e907a13bd82d9b636757329b2855ff28
模型标识符: MG-STL-64044-51-5
转换: MolGod Scientific 球棍模型网格
更改: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: 尚未发布

📄 下载 3D 模型 (975 KB)📄 下载 3D 模型 · ENGRAVED · C H O · (28 MB)

本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。