Neoeriocitrin
precursor
Showing entry for Neoeriocitrin
Identification
- PhytoHub ID
- PHUB000394
- Name
- Neoeriocitrin
- Systematic Name
- Not Available
- 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-3,4-dihydro-2H-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
- 57.67423136702547
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.61218262944907
- pKa (strongest acidic)
- 8.536117144681361
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-7-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Aldehydes", "Alkyl aryl ethers", "Alkyl glycosides", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Catechols", "Chromones", "Disaccharides", "Fatty acyl glycosides of mono- and disaccharides", "Flavanones", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aldehyde", "Alkyl aryl ether", "Alkyl glycoside", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Catechol", "Chromane", "Chromone", "Disaccharide", "Ether", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Flavan", "Flavanone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Secondary alcohol", "Vinylogous acid"]
Spectra from Online Resources
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
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