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 IDSourceDescriptionView
PS085901ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS085902ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS085903ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS085904ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS085907ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS085908ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS085909ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS085910ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS085911ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS085912ReSpectN/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

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