7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

• ChemBase编号: 107866
• 分子式: C27H30O14
• 平均质量: 578.5187
• 单一同位素质量: 578.16355564
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3c(=O)cc(oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
• InChIKey: RPMNUQRUHXIGHK-PYXJVEIZSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC传统名: rhoifolin
• 别名: Rhoifolin; Apigenin 7-O-neohesperidoside; Apigenin 7-O-neohesperidoside; RHOIFOLIN; Apigenin 7-neohesperidoside; Rhoifolin

登记号

• CAS号: 17306-46-6
• EC号: 241-335-4
• MDL号: MFCD00016773
• PubChem SID: 162094887; 24891380
• PubChem CID: 5282150
• CHEBI ID: 31227
• CHEMBL: 395990
• Chemspider ID: 4445347
• 维基百科标题: Rhoifolin

理论计算性质

• Acid pKa: 7.297623
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): -0.29211918
• LogD (pH = 7.4): -0.64704984
• Log P: -0.28530464
• 摩尔折射率: 135.9279 cm^3
• 极化性: 53.925617 Å^3
• 极化表面积: 225.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

详细说明

MP Biomedicals - 05205271

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A8906

Application
Apigenin 7-O-neohesperidoside is a flavonoid found in plants such as Paeonia suffruticosa and Buddleja albiflora. Apigenin 7-O-neohesperidoside is useful as a reference compound in procedures for the separation and detection of flavonoids.