Neoeriocitrin
precursor
Showing entry for Neoeriocitrin
Identification
- PhytoHub ID
- PHUB000394
- Name
- Neoeriocitrin
- Synonyms
- Eriodictyol 7-O-neohesperidoside
- CAS Number
- Not Available
- Average Mass
- 596.538
- Monoisotopic Mass
- 596.17412033
- Chemical Formula
- C27H32O15
- 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}-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydro-1-benzopyran-4-one
- InChI Key
- OBKKEZLIABHSGY-BEDUMGIKSA-N
- InChI Identifier
InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16?,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=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.42e+00 g/l
- LogS (ALOGPS)
- -2.13
- LogP (ALOGPS)
- -0.36
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 6
- Polar Surface Area
- 245.28999999999996
- Refractivity
- 136.28470000000002
- Polarizability
- 57.67423136702605
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6121826294490695
- pKa (strongest acidic)
- 8.536117144681361
External Links
- PubChem
- 91873173
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| PS085901 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS085902 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS085903 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS085904 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS085907 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS085908 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS085909 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS085910 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS085911 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
| PS085912 | ReSpect | N/A Spectrum - 60, [M-H]- | View Spectra |
Food Sources
No food source information available
Metabolism
No metabolism information available
Neoeriocitrin