PhytoHub: Showing entry for dihydroavenanthramide 2c

dihydroavenanthramide 2c

Identification

PhytoHub ID

PHUB002891

Name

dihydroavenanthramide 2c

Systematic Name

Not Available

Synonyms

Dihydroavenanthramide E

CAS Number

565190-59-2

Average Mass

331.324

Monoisotopic Mass

331.105587271

Chemical Formula

C₁₇H₁₇NO₆

IUPAC Name

5-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)propanamido]benzoic acid

InChI Key

BNXXGPDSOIGADH-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C17H17NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2,4-6,8-9,19-20H,3,7H2,1H3,(H,18,21)(H,22,23)

SMILES

[H]N(C(=O)CCC1=CC(OC)=C(O)C=C1)C1=CC=C(O)C=C1C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 6
Hydrogen Donors: 4
Rotatable Bond Count: 6
Polar Surface Area: 116.09000000000002
Refractivity: 87.92510000000003
Polarizability: 32.50911020919247
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.070339157998757
pKa (strongest acidic): 3.3144298733388653
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Miscellaneous N-containing compound metabolites
Sub-class: Unspecified

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Avenanthramide 2c	N-containing compounds	Alkaloids	Miscellaneous alkaloids	Show Food Phytochemical

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Avenanthramide 2c		dihydroavenanthramide 2c	Not Available	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₁₇H₁₇NO₆	331.105587271		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for dihydroavenanthramide 2c