PhytoHub: Showing entry for Naringin 6'-malonate

Naringin 6'-malonate

Identification

PhytoHub ID

PHUB000391

Name

Naringin 6'-malonate

Systematic Name

Not Available

Synonyms

Naringenin 7-O-(6""-malonate-neohesperidoside)

CAS Number

Not Available

Average Mass

666.585

Monoisotopic Mass

666.179599635

Chemical Formula

C₃₀H₃₄O₁₇

IUPAC Name

3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-oxopropanoic acid

InChI Key

YCOQCRMFNLZUCL-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7,11,17,19,23-32,37-41H,8-10H2,1H3,(H,34,35)

SMILES

CC1OC(OC2C(O)C(O)C(COC(=O)CC(O)=O)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.93e+00 g/l
LogS (ALOGPS): -2.54
LogP (ALOGPS): 0.39
Hydrogen Acceptors: 16
Hydrogen Donors: 8
Rotatable Bond Count: 10
Polar Surface Area: 268.42999999999995
Refractivity: 149.79940000000002
Polarizability: 64.10111482705861
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.61218262944907
pKa (strongest acidic): 3.3730318103290737
Number of Rings: 5
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

FooDB (Compounds): FDB019425

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavanones

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Grapefruit juice	Beverages, Non-alcoholic	Publications	Show

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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Showing entry for Naringin 6'-malonate