Rhoifolin
precursor
Showing entry for Rhoifolin
Identification
- PhytoHub ID
- PHUB000903
- Name
- Rhoifolin
- Systematic Name
- Not Available
- Synonyms
- Apigenin 7-O-neohesperidoside
- CAS Number
- Not Available
- Average Mass
- 578.523
- Monoisotopic Mass
- 578.163555646
- Chemical Formula
- C27H30O14
- IUPAC Name
- 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
- InChI Key
- PTKZEWKSNFRXLZ-UHFFFAOYSA-N
- InChI Identifier
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
- SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Rhoifolin
Calculated Properties
- Solubility (ALOGPS)
- 2.55e+00 g/l
- LogS (ALOGPS)
- -2.36
- LogP (ALOGPS)
- -0.00
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 6
- Polar Surface Area
- 225.05999999999997
- Refractivity
- 135.92789999999997
- Polarizability
- 56.77391073360466
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810925693394505
- pKa (strongest acidic)
- 7.2976229448889365
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 31227
- PubChem
- 5282150
- MetaboLights
- MTBLC31227
- Phenol-Explorer
- 235
- FooDB (Compounds)
- FDB007976
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavones
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | medium | View Spectrum | (268.0381,0.11);(269.0453,0.999);(413.0872,0.015);(577.1558,0.047) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (271.0612,0.999);(579.1713,0.116) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (268.0392,0.227);(269.0467,0.999);(577.1558,0.73) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available