Neocnidolide (BioDeep_00000000893)
Main id: BioDeep_00000017548
human metabolite PANOMIX_OTCML-2023
代谢物信息卡片
化学式: C12H18O2 (194.1307)
中文名称: 新蛇床酞内酯, 新蛇床内酯
谱图信息:
最多检出来源 () 0%
分子结构信息
SMILES: CCCCC1C2CCCC=C2C(=O)O1
InChI: InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1
描述信息
Neocnidolide, also known as neocnidilide, cis-(-)-isomer or sedanolide, is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Neocnidolide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Neocnidolide can be found in dill, which makes neocnidolide a potential biomarker for the consumption of this food product.
Neocnidilide is a gamma-lactone.
Neocnidilide is a natural product found in Petroselinum crispum and Apium graveolens with data available.
同义名列表
20 个代谢物同义名
1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-; 1(3H)-ISOBENZOFURANONE, 3-BUTYL-3A,4,5,6-TETRAHYDRO-, (3S-CIS)-; 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, cis-(-)-; (3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one; (3S,3aR)-3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one; (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one; 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-; neocnidilide, cis-(-)-isomer; neocnidilide, (trans)-isomer; neocnidilide, (cis)-isomer; SEDANOLIDE, (3S,3AR)-(-)-; (3S,3aR)-(-)-Sedanolide; trans-Sedanolide; UNII-9GXU758IFX; Neocnidolide; neocnidilide; Sedanolide; 9GXU758IFX; Neocnidilide; Neocnidilide
数据库引用编号
21 个数据库交叉引用编号
- ChEBI: CHEBI:80853
- KEGG: C17002
- PubChem: 3083857
- HMDB: HMDB0302242
- Metlin: METLIN71493
- ChEMBL: CHEMBL2252754
- MeSH: neocnidilide
- ChemIDplus: 0004567333
- foodb: FDB003860
- chemspider: 2341004
- CAS: 3861-62-9
- CAS: 4567-33-3
- medchemexpress: HY-N2563
- PubChem: 96023487
- NIKKAJI: J397.497I
- KNApSAcK: 80853
- HERB: HBIN001240
- LOTUS: LTS0189939
- wikidata: Q21099594
- LOTUS: LTS0112773
- wikidata: Q27151348
分类词条
相关代谢途径
Reactome(0)
BioCyc(0)
PlantCyc(0)
代谢反应
0 个相关的代谢反应过程信息。
Reactome(0)
BioCyc(0)
WikiPathways(0)
Plant Reactome(0)
INOH(0)
PlantCyc(0)
COVID-19 Disease Map(0)
PathBank(0)
PharmGKB(0)
3 个相关的物种来源信息
- 4045 - Apium graveolens: 10.1021/JF001052A
- 9606 - Homo sapiens: -
- 4043 - Petroselinum crispum: 10.1021/JF00018A025
在这里通过桑基图来展示出与当前的这个代谢物在我们的BioDeep知识库中具有相关联信息的其他代谢物。在这里进行关联的信息来源主要有：
- PubMed: 来源于PubMed文献库中的文献信息，我们通过自然语言数据挖掘得到的在同一篇文献中被同时提及的相关代谢物列表，这个列表按照代谢物同时出现的文献数量降序排序，取前10个代谢物作为相关研究中关联性很高的代谢物集合展示在桑基图中。
- NCBI Taxonomy: 通过文献数据挖掘，得到的代谢物物种来源信息关联。这个关联信息同样按照出现的次数降序排序，取前10个代谢物作为高关联度的代谢物集合展示在桑吉图上。
- Chemical Taxonomy: 在物质分类上处于同一个分类集合中的其他代谢物
- Chemical Reaction: 在化学反应过程中，存在为当前代谢物相关联的生化反应过程中的反应底物或者反应产物的关联代谢物信息。
点击图上的相关代谢物的名称，可以跳转到相关代谢物的信息页面。
文献列表
- Yan Yang, Jin-hai Yi, Zhi-fang Huang, Yun-hua Liu, Yu-hong Liu, Yan Chen. [Comparative Study on Volatile Oil Composition of Chuanxiong Rhizoma, Angelicae Sinensis Radix and Ligustici Rhizoma et Radix].
Zhong yao cai = Zhongyaocai = Journal of Chinese medicinal materials.
2015 Jun; 38(6):1212-6. doi:
. [PMID: 26762063] - Toshihiko Tsukamoto, Yukio Ishikawa, Mitsuo Miyazawa. Larvicidal and adulticidal activity of alkylphthalide derivatives from rhizome of Cnidium officinale against Drosophila melanogaster.
Journal of agricultural and food chemistry.
2005 Jul; 53(14):5549-53. doi:
10.1021/jf050110v. [PMID: 15998112] - P Guo, Z L Li, H Chen, T M Zhang, Y K Lin. [Studies on the chemical components of essential oil from the aerial parts of Ligusticum chuanxiong Hort].
Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica.
1993 Sep; 18(9):551-2, 574. doi:
". [PMID: 8011111]
