(-)-Valerenic acid

HCID 6440940CAS 3569-10-6

基本情報

標準SMILES: CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1
InChIKey: FEBNTWHYQKGEIQ-SUKRRCERSA-N
分子式: C15H22O2
平均分子量: 234.33 g/mol
単同位体質量: 234.16197994

概要

Valerenic acid is a monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. It has a role as a volatile oil component, a sedative, a GABA modulator and a plant metabolite. It is a monocarboxylic acid, a sesquiterpenoid and a carbobicyclic compound. It is a conjugate acid of a valerenate.

名称と識別子

優先名称: (-)-Valerenic acid
IUPAC: (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

名称と別名

Valerenic acid3569-10-6(-)-valerenic acidDTXSID803408934NDB285PMCHEBI:9921(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acidDTXCID6014089(2E)-3-((4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL)-2-METHYLACRYLIC ACID(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid(2E)-3-((4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid

名称をさらに表示

(E)-3-((4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acidRefChem:50926VALERENICACIDMFCD00075694(E)-3-((4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylacrylic acid2-Propenoic acid, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, (4S-(4alpha(E),7beta,7aalpha))-2-Propenoic acid,3-[(4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-Nardin

データベース識別子

CAS: 3569-10-6
PubChem CID: 6440940
DTXSID: DTXSID8034089
ChEMBL: CHEMBL1545045
ChEBI: CHEBI:9921
UNII: 34NDB285PM
EC Number: 609-163-8
Nikkaji: J14.796F

物性

構造計算による物性

XLogP: 3.2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 390

実験および物理化学的性質

LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesNot Classified