PhytoHub: Showing entry for 6-exo-hydroxyfenchone

6-exo-hydroxyfenchone

Identification

PhytoHub ID

PHUB001815

Name

6-exo-hydroxyfenchone

Systematic Name

(1S,4R,6S)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

Synonyms

Not Available

CAS Number

851210-93-0

Average Mass

168.236

Monoisotopic Mass

168.115029755

Chemical Formula

C₁₀H₁₆O₂

IUPAC Name

(1S,4R,6S)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

InChI Key

RBJVDSYEMJHFOC-BYULHYEWSA-N

InChI Identifier

InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(3,5-6)8(9)12/h6-7,11H,4-5H2,1-3H3/t6-,7-,10-/m0/s1

SMILES

[H][C@]1(O)C[C@@]2([H])C[C@]1(C)C(=O)C2(C)C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 9.79e+00 g/l
LogS (ALOGPS): -1.24
LogP (ALOGPS): 1.07
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 0
Polar Surface Area: 37.3
Refractivity: 46.05930000000001
Polarizability: 18.746286600809604
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -3.0035659112217132
pKa (strongest acidic): 14.53185662729375
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
MDDR-like Rule: No

External Links

PubChem: 101379801

Taxonomy as Metabolite

Family: Terpenoid metabolites
Class: Monoterpenoid metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
(+)-fenchone	Terpenoids	Monoterpenoids	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: Bicyclic monoterpenoids
Alternative Parent Names: ["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Ketones", "Organic oxides", "Secondary alcohols"]
External Descriptor Annotations: Not Available
Substituent Names: ["Alcohol", "Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Carbonyl group", "Cyclic alcohol", "Fenchane monoterpenoid", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,2.163253886);(27.02292522,2.270713259);(39.02292522,1.537064888);(41.00219012,1.325653627);(41.03857442,3.744971534);(43.01783932,6.782579575);(44.02566392,1.393011137);(53.03857442,1.789977836);(55.01783932,2.066293043);(55.05422362,1.492960134);(57.03348852,2.242659553);(67.05422362,1.494012951);(69.03348852,4.948443093);(70.04131312,2.532927745);(71.04913772,1.257886399);(95.08552202,1.942436453);(96.05696232,1.557148156);(97.06478692,1.958773991);(98.07261152,1.863527374);(125.0960853,2.471732431);(126.1039099,1.972536017);(127.0753502,1.262784006);(136.0882607,1.380471499);(137.0960853,1.722308148);(138.1039099,2.661136236);(139.1117345,2.728247474);(140.1195591,2.072414995);(150.1039099,1.345267432);(151.1117345,1.35018204);(152.0831748,1.340268485);(153.0909994,2.552024579)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(133.10118,6.94);(151.11174,13.45);(151.11174,13.45);(151.11174,13.45);(151.11174,13.45);(151.11174,13.45);(151.11174,13.45);(151.11174,13.45);(151.11174,13.45);(151.11174,13.45);(151.11174,13.45);(151.11174,13.45);(151.11174,13.45);(151.11174,13.45);(169.12231,100.0);(169.12231,100.0);(169.12231,100.0);(169.12231,100.0);(169.12231,100.0);(169.12231,100.0);(169.12231,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,13.88);(43.05423,17.66);(55.05423,7.53);(55.05423,7.53);(71.04914,15.26);(71.04914,15.26);(79.05423,6.6);(81.06988,13.82);(97.06479,11.68);(97.06479,11.68);(97.06479,11.68);(97.06479,11.68);(97.06479,11.68);(97.06479,11.68);(99.08044,25.21);(99.08044,25.21);(99.08044,25.21);(99.08044,25.21);(99.08044,25.21);(99.08044,25.21);(107.08553,9.6);(109.10118,8.0);(119.08553,10.05);(123.08044,8.91);(123.08044,8.91);(123.08044,8.91);(123.08044,8.91);(123.08044,8.91);(123.11683,6.72);(125.05971,6.74);(125.05971,6.74);(125.09609,15.78);(125.09609,15.78);(125.09609,15.78);(125.09609,15.78);(125.09609,15.78);(125.09609,15.78);(133.10118,16.83);(137.09609,6.93);(137.09609,6.93);(137.09609,6.93);(139.11174,18.16);(139.11174,18.16);(139.11174,18.16);(139.11174,18.16);(139.11174,18.16);(141.12739,21.8);(141.12739,21.8);(141.12739,21.8);(141.12739,21.8);(141.12739,21.8);(141.12739,21.8);(151.11174,31.03);(151.11174,31.03);(151.11174,31.03);(151.11174,31.03);(151.11174,31.03);(151.11174,31.03);(151.11174,31.03);(151.11174,31.03);(151.11174,31.03);(151.11174,31.03);(151.11174,31.03);(151.11174,31.03);(151.11174,31.03);(167.10666,6.38);(167.10666,6.38);(167.10666,6.38);(167.10666,6.38);(169.12231,100.0);(169.12231,100.0);(169.12231,100.0);(169.12231,100.0);(169.12231,100.0);(169.12231,100.0);(169.12231,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(29.03858,13.56);(41.03858,100.0);(43.05423,21.07);(45.03349,11.29);(53.03858,12.59);(55.05423,15.66);(55.05423,15.66);(69.06988,18.74);(69.06988,18.74);(77.03858,33.82);(79.05423,52.7);(81.06988,41.5);(95.08553,7.76);(99.08044,8.2);(99.08044,8.2);(99.08044,8.2);(99.08044,8.2);(99.08044,8.2);(99.08044,8.2);(107.04914,13.75);(107.04914,13.75);(119.08553,32.8);(123.11683,8.58);(139.11174,20.86);(139.11174,20.86);(139.11174,20.86);(139.11174,20.86);(139.11174,20.86);(141.12739,17.15);(141.12739,17.15);(141.12739,17.15);(141.12739,17.15);(141.12739,17.15);(141.12739,17.15)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(167.10775,100.0);(167.10775,100.0);(167.10775,100.0);(167.10775,100.0);(167.10775,100.0);(167.10775,100.0);(167.10775,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(149.09719,11.51);(149.09719,11.51);(149.09719,11.51);(149.09719,11.51);(167.10775,100.0);(167.10775,100.0);(167.10775,100.0);(167.10775,100.0);(167.10775,100.0);(167.10775,100.0);(167.10775,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(125.0608,14.71);(125.0608,14.71);(125.0608,14.71);(125.0608,14.71);(127.07645,9.64);(127.07645,9.64);(127.07645,9.64);(127.07645,9.64);(127.07645,9.64);(127.07645,9.64);(149.09719,10.43);(149.09719,10.43);(149.09719,10.43);(149.09719,10.43);(151.07645,11.23);(151.07645,11.23);(165.0921,100.0);(165.0921,100.0);(165.0921,100.0);(165.0921,100.0);(167.10775,62.85);(167.10775,62.85);(167.10775,62.85);(167.10775,62.85);(167.10775,62.85);(167.10775,62.85);(167.10775,62.85)

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
	(+)-fenchone		6-exo-hydroxyfenchone	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₆O₂	168.115029755

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for 6-exo-hydroxyfenchone