PhytoHub: Showing entry for Pipecolic acid

Pipecolic acid

Identification

PhytoHub ID

PHUB002353

Name

Pipecolic acid

Systematic Name

piperidine-2-carboxylic acid

Synonyms

Dihydrobaikiane
DL-Homoproline
Pipecolate
Pipecolic acid
pipecolic acid hydrochloride, (+-)-isomer
Pipecolinate
piperidine-2-carboxylic acid

CAS Number

535-75-1

Average Mass

129.159

Monoisotopic Mass

129.078978598

Chemical Formula

C₆H₁₁NO₂

IUPAC Name

piperidine-2-carboxylic acid

InChI Key

HXEACLLIILLPRG-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)

SMILES

OC(=O)C1CCCCN1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.58e+02 g/l
LogS (ALOGPS): 0.09
LogP (ALOGPS): -2.17
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 1
Polar Surface Area: 49.33
Refractivity: 32.6653
Polarizability: 13.511159722627214
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): 10.388033490366288
pKa (strongest acidic): 2.063103444066461
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 849

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Amino acid metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Lysine	N-containing compounds	Amino acids	Not Available	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(56.05,0.01);(57.071,0.054);(74.097,0.045);(84.045,0.054);(84.081,1.0);(130.05,0.013);(130.066,0.041);(130.086,0.274);(130.159,0.148)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(55.054,0.01);(56.05,0.117);(84.082,1.0);(130.079,0.01);(130.08,0.033)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(55.0568,0.00500501);(56.0504,0.06406406);(67.0547,0.02502503);(69.0603,0.01301301);(82.0663,0.01201201);(83.9932,0.00500501);(84.0312,0.00600601);(84.0506,0.00700701);(84.0818,1.0);(84.6501,0.00500501);(85.0601,0.00500501);(130.0868,0.00800801)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(58.6,0.043);(80.5,0.012);(81.9,0.074);(128.2,1.0)
LC-MS/MS	LC-ESI-Q	Positive	low	View Spectrum	(84.1,0.091);(113.1,0.016);(130.1,1.0)
LC-MS/MS	LC-ESI-Q	Positive	medium	View Spectrum	(84.1,1.0);(113.1,0.01);(130.2,0.193)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(55.1,0.047);(56.2,0.276);(67.1,0.042);(69.0,0.02);(82.0,0.012);(84.1,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(54.3,0.021);(55.2,0.159);(56.2,0.972);(65.1,0.033);(67.2,0.142);(67.8,0.067);(69.1,0.118);(82.3,0.035);(84.3,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(56.05,0.064);(67.055,0.025);(69.06,0.013);(82.066,0.012);(84.082,1.0)
LC-MS/MS	ESI- LC-Q-TOF/MS	Positive	medium	View Spectrum	(55.0568,0.005);(56.0504,0.063);(67.0547,0.024);(69.0603,0.013);(82.0663,0.011);(83.9932,0.005);(84.0312,0.005);(84.0506,0.007);(84.0818,0.999);(84.6501,0.005);(85.0601,0.005);(130.0868,0.007)
LC-MS/MS	ESI- LC-Q-TOF/MS	Positive	low	View Spectrum	(84.0814,0.999);(130.0868,0.38)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Lysine	Common bean	Pulses and beans	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
	Lysine		Pipecolic acid	human	urine	unknown	Not Available	Not Available	Not Available	C₆H₁₁NO₂	129.078978598	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Pipecolic acid