PhytoHub: Showing entry for Hildebrand's acids

Hildebrand's acids

Identification

PhytoHub ID

PHUB001818

Name

Hildebrand's acids

Systematic Name

Not Available

Synonyms

3,7-Dimethyl-2,6-octadien-1,8-dioic acid

CAS Number

Not Available

Average Mass

198.218

Monoisotopic Mass

198.089208931

Chemical Formula

C₁₀H₁₄O₄

IUPAC Name

(2E,6E)-2,6-dimethylocta-2,6-dienedioic acid

InChI Key

IUBQEOXMIZDLSO-ZCOYIIAOSA-N

InChI Identifier

InChI=1S/C10H14O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-6+,8-5+

SMILES

C\C(CC\C=C(/C)C(O)=O)=C/C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.91e-01 g/l
LogS (ALOGPS): -2.40
LogP (ALOGPS): 1.59
Hydrogen Acceptors: 4
Hydrogen Donors: 2
Rotatable Bond Count: 5
Polar Surface Area: 74.6
Refractivity: 52.76670000000001
Polarizability: 20.594778734153778
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): Not Available
pKa (strongest acidic): 4.102835140684959
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PeakForestCompound: 000711

Taxonomy as Metabolite

Family: Terpenoids
Class: Monoterpenoids
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Geraniol	Terpenoids	Monoterpenoids	Not Available	Show Food Phytochemical
Farnesol	Terpenoids	Sesquiterpenoids	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Monoterpenoids
Direct Parent Name: Acyclic monoterpenoids
Alternative Parent Names: ["Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Medium-chain fatty acids", "Methyl-branched fatty acids", "Organic oxides", "Unsaturated fatty acids"]
External Descriptor Annotations: Not Available
Substituent Names: ["Acyclic monoterpenoid", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Medium-chain fatty acid", "Methyl-branched fatty acid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Unsaturated fatty acid"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Farnesol	Apple	Fruit, Pomes	Publications	Show
Geraniol	Grape	Fruit, Berries	Publications	Show
Geraniol	Grape wine	Beverages, Alcoholic	Publications	Show
Geraniol	Lichee	Fruit, Tropical fruits	Publications	Show

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
	Geraniol		Hildebrand's acids	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₄	198.089208931
	Farnesol		Hildebrand's acids	rat	urine	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₄	198.089208931		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Hildebrand's acids