PhytoHub: Showing entry for 7-oxo-11-dodecenoic acid glucuronide

7-oxo-11-dodecenoic acid glucuronide

Identification

PhytoHub ID

PHUB002370

Name

7-oxo-11-dodecenoic acid glucuronide

Systematic Name

Not Available

Synonyms

7-oxododec-11-enoic Acid glucuronide

CAS Number

Not Available

Average Mass

370.398

Monoisotopic Mass

370.162767797

Chemical Formula

C₁₈H₂₆O₈

IUPAC Name

[(3S,4S)-3,4-dihydroxy-5,6-dioxooxan-2-yl]methyl 7-oxododec-11-enoate

InChI Key

QELJIRCEZZTRKK-SZJYRJBINA-N

InChI Identifier

InChI=1/C18H26O8/c1-2-3-5-8-12(19)9-6-4-7-10-14(20)25-11-13-15(21)16(22)17(23)18(24)26-13/h2,13,15-16,21-22H,1,3-11H2/t13?,15-,16+/s2

SMILES

O[C@@H]1C(COC(=O)CCCCCC(=O)CCCC=C)OC(=O)C(=O)[C@H]1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.60e-01 g/l
LogS (ALOGPS): -2.82
LogP (ALOGPS): 1.43
Hydrogen Acceptors: 6
Hydrogen Donors: 2
Rotatable Bond Count: 13
Polar Surface Area: 127.2
Refractivity: 90.03519999999999
Polarizability: 38.588018899767114
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -3.7063693904572914
pKa (strongest acidic): 12.036388510729724
Number of Rings: 1
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: Miscellaneous phytochemical metabolites
Class: Miscellaneous phytochemical metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
7-oxo-11-Dodecenoic acid	Miscellaneous phytochemicals	Miscellaneous phytochemicals	Not Available	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)

	Food Phytochemical	Food Source	Food Source Group
	7-oxo-11-Dodecenoic acid	Celery stalks	Vegetables, Other vegetables	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
	7-oxo-11-Dodecenoic acid		7-oxo-11-dodecenoic acid glucuronide	human	urine	host metabolism	Not Available	Not Available	Not Available	C₁₈H₂₆O₈	370.162767797	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 7-oxo-11-dodecenoic acid glucuronide