furan-3-carbaldehyde

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H, and canonical SMILES descriptor[cheminf_000007]: O=Cc1cocc1, and by the IUPAC name[cheminf_000107]: furan-3-carbaldehyde.

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-42276

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations

本数据集描述的物理化学实体（physical chemical entity）[CHEBI_24431] 与某一分子（molecule）[CHEBI_25367] 相关联。
该分子[CHEBI_25367] 可通过以下结构描述符（structural descriptors）[CHEMINF_000085] 进行表征：
InChI描述符（InChI descriptor）[CHEMINF_000113]：InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H；标准化SMILES（canonical SMILES）描述符[CHEMINF_000007]：O=Cc1cocc1；以及IUPAC命名（IUPAC name）[CHEMINF_000107]：呋喃-3-甲醛。

该物理化学实体[CHEBI_24431] 包含溶剂组分（component solvent）[CHEBI_46787]，其可通过标准化SMILES描述符[CHEMINF_000007] 表征：

该物理化学实体[CHEBI_24431] 在科研数据仓库chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号（Sample ID）为：CRS-42276。

该物理化学实体[CHEBI_24431] 可通过以下物理描述符（physical descriptors）[CHEMINF_000025] 进行表征：
熔点描述符（melting point descriptor）[CHEMINF_000256]：
沸点描述符（boiling point descriptor）[CHEMINF_000257]：
折射率描述符（refractive index descriptor）[CHEMINF_000253]：

该物理化学实体[CHEBI_24431] 还可通过以下检测实验（assays）[OBI:0000070][CHMO:0001133] 进行表征：
CHMO:0001150 | 1H-1H相关光谱（1H-1H COSY）
CHMO:0000593 | 氢核磁共振波谱（1H NMR）
CHMO:0000596 | 无畸变极化转移增强（DEPT）
CHMO:0000596 | 无畸变极化转移增强（DEPT）
CHMO:0000595 | 碳核磁共振波谱（13C NMR）
CHMO:0001146 | 1H-13C异核单量子相干（1H-13C HSQC）
CHMO:0001148 | 1H-13C异核多键相干（13C-1H HMBC）

该物理化学实体[CHEBI_24431] 已被提交至卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库，其样本编号为：

用到的本体如下：
CHEBI：生物感兴趣的化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（chemical information ontology，即针对化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物医学调查本体（Ontology for Biomedical Investigations）