PhytoHub: Showing entry for Gingerol ([6]-)

Gingerol ([6]-)

Identification

PhytoHub ID

PHUB000616

Name

Gingerol ([6]-)

Systematic Name

Not Available

Synonyms

5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

CAS Number

Not Available

Average Mass

294.391

Monoisotopic Mass

294.183109317

Chemical Formula

C₁₇H₂₆O₄

IUPAC Name

(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

InChI Key

NLDDIKRKFXEWBK-AWEZNQCLSA-N

InChI Identifier

InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1

SMILES

CCCCC[C@H](O)CC(=O)CCC1=CC=C(O)C(OC)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.96e-02 g/l
LogS (ALOGPS): -3.57
LogP (ALOGPS): 3.45
Hydrogen Acceptors: 4
Hydrogen Donors: 2
Rotatable Bond Count: 10
Polar Surface Area: 66.76
Refractivity: 83.10920000000002
Polarizability: 33.756567459229316
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.7614721709918255
pKa (strongest acidic): 9.94587314690063
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 10136
PubChem: 442793
Chemistry Dashboard: DTXSID3041035
MetaboLights: MTBLC10136
PeakForestCompound: 000478

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(57.03107,0.06806807);(99.08086,1.0);(100.0795,0.08008008);(175.03877,0.16016016);(177.05534,0.08008008);(193.08667,0.07207207);(193.24594,0.07607608);(194.0952,0.10610611);(293.1723,0.53153153)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(57.03144,0.5965966);(99.0786,1.0);(148.05692,0.35835836);(163.04126,0.31331331)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(57.03449,0.03503504);(99.07768,0.10710711);(99.08195,0.29129129);(138.0267,0.04304304);(193.08452,0.56756757);(194.08575,0.05605606);(194.09521,0.05805806);(275.16666,0.03503504);(292.16309,0.05805806);(293.17673,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(57.03057,0.04504505);(91.00124,0.04104104);(99.07535,0.15115115);(99.08091,0.39439439);(178.05936,0.08008008);(193.08315,0.26226226);(193.09863,0.03703704);(275.15643,0.04104104);(291.11157,0.04304304);(292.129,0.04904905);(293.17514,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(99.07577,0.09109109);(99.08173,0.32532533);(100.08567,0.03903904);(123.0433,0.07507508);(193.08328,0.37537538);(193.10399,0.03703704);(194.08588,0.03703704);(195.10083,0.04104104);(293.1752,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(57.02943,0.32432432);(99.07984,1.0);(193.07011,0.08808809);(193.08226,0.4954955);(293.18088,0.08808809)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(57.03107,0.06806807);(99.08086,1.0);(100.0795,0.08008008);(175.03877,0.16016016);(177.05534,0.08008008);(193.08667,0.07207207);(193.24594,0.07607608);(194.0952,0.10610611);(293.1723,0.53253253)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(99.08068,1.0);(124.04835,0.16916917);(135.04619,0.16916917);(194.08891,0.17717718);(293.17151,0.37137137)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(94.0397,0.01301301);(103.0551,0.01301301);(117.0708,0.03603604);(122.0365,0.05105105);(131.0493,0.06206206);(137.0597,1.0);(145.0644,0.06906907);(162.0665,0.01301301);(177.0937,0.01501502);(179.0714,0.02002002)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(65.0388,0.02402402);(66.0464,0.13313313);(77.0406,0.08508509);(79.0549,0.04204204);(81.0707,0.02202202);(91.0549,0.0970971);(94.0423,0.9039039);(95.0511,0.01601602);(103.0542,0.09309309);(105.0336,0.01601602);(107.0526,0.02702703);(109.0636,0.01101101);(115.0544,0.06706707);(116.0645,0.01101101);(117.0705,0.02502503);(119.0518,0.01401401);(122.0367,1.0);(137.0599,0.63363363);(145.0656,0.01101101)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(71.0843,0.01101101);(99.0796,0.01201201);(123.1181,0.01101101);(131.0489,0.06506507);(137.0598,1.0);(141.1277,0.01401401);(145.0652,0.10610611);(162.0656,0.02702703);(163.0751,0.03703704);(175.079,0.01001001);(177.0918,0.21421421);(179.0705,0.05105105);(259.1729,0.01001001)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(66.0465,0.01001001);(77.0393,0.01101101);(79.0561,0.02102102);(81.0723,0.01501502);(91.0556,0.03903904);(94.0427,0.15515516);(103.0571,0.06906907);(107.0481,0.01401401);(115.0578,0.02902903);(117.0727,0.03803804);(122.0375,0.38838839);(131.0502,0.02402402);(137.0607,1.0);(145.0659,0.01701702);(162.069,0.01501502)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(99.0801,0.02902903);(137.0603,0.48048048);(141.127,0.08108108);(145.065,0.01801802);(158.9648,0.02502503);(163.0757,0.1041041);(177.0909,1.0);(179.0698,0.14514515);(195.1013,0.01001001);(259.1709,0.0950951);(277.1786,0.35535536);(295.1859,0.01001001)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(57.031,0.068);(99.081,1.0);(100.08,0.08);(175.039,0.16);(177.055,0.08);(193.087,0.072);(193.246,0.076);(194.095,0.106);(293.172,0.532)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(99.08,0.029);(137.06,0.481);(141.127,0.081);(145.065,0.018);(158.965,0.025);(163.076,0.104);(177.091,1.0);(179.07,0.145);(195.101,0.01);(259.171,0.095);(277.179,0.356);(295.186,0.01)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(71.084,0.011);(99.08,0.012);(123.118,0.011);(131.049,0.065);(137.06,1.0);(141.128,0.014);(145.065,0.106);(162.066,0.027);(163.075,0.037);(175.079,0.01);(177.092,0.214);(179.07,0.051);(259.173,0.01)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(94.04,0.013);(103.055,0.014);(117.071,0.036);(122.036,0.051);(131.049,0.062);(137.06,1.0);(145.064,0.069);(162.066,0.013);(177.094,0.015);(179.071,0.02)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(66.046,0.01);(77.039,0.011);(79.056,0.021);(81.072,0.015);(91.056,0.039);(94.043,0.155);(103.057,0.069);(107.048,0.014);(115.058,0.029);(117.073,0.038);(122.038,0.388);(131.05,0.024);(137.061,1.0);(145.066,0.017);(162.069,0.015)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(65.039,0.024);(66.046,0.133);(77.041,0.085);(79.055,0.042);(81.071,0.022);(91.055,0.097);(94.042,0.904);(95.051,0.016);(103.054,0.093);(105.034,0.016);(107.053,0.027);(109.064,0.011);(115.054,0.067);(116.064,0.011);(117.07,0.025);(119.052,0.014);(122.037,1.0);(137.06,0.633);(145.066,0.011)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Gingerol ([6]-)