Gingerdione ([6]-)
precursor
Showing entry for Gingerdione ([6]-)
Identification
- PhytoHub ID
- PHUB000614
- Name
- Gingerdione ([6]-)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 292.375
- Monoisotopic Mass
- 292.167459253
- Chemical Formula
- C17H24O4
- IUPAC Name
- (4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
- InChI Key
- PNKMFYBIRZAWQN-OWBHPGMISA-N
- InChI Identifier
InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-12,18,20H,3-7,9H2,1-2H3/b14-12-
- SMILES
CCCCC\C(O)=C\C(=O)CCC1=CC(OC)=C(O)C=C1
- Structure
Structure for Gingerdione ([6]-)
Calculated Properties
- Solubility (ALOGPS)
- 4.50e-02 g/l
- LogS (ALOGPS)
- -3.81
- LogP (ALOGPS)
- 3.72
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 9
- Polar Surface Area
- 66.76
- Refractivity
- 84.73330000000001
- Polarizability
- 33.229272392316666
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.830173673721828
- pKa (strongest acidic)
- 9.179418969964066
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Methoxyphenols
- Direct Parent Name
- Methoxyphenols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acryloyl compounds", "Alkyl aryl ethers", "Anisoles", "Enols", "Enones", "Hydrocarbon derivatives", "Ketones", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acryloyl-group", "Alkyl aryl ether", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Enol", "Enone", "Ether", "Hydrocarbon derivative", "Ketone", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,3.59469822);(28.03074982,2.150829726);(29.03857442,4.184363588);(41.03857442,3.774940404);(42.04639902,2.216635173);(43.05422362,5.02584041);(55.05422362,3.145214146);(56.06204822,2.426509857);(57.06987282,3.367071497);(68.99710422,2.168341647);(71.04913772,1.815087961);(99.08043612,6.132287667);(100.0882607,2.051413507);(107.0491377,2.168801237);(113.0960853,2.499266964);(123.0440518,1.764386097);(135.0440518,2.743847315);(137.059701,5.236915241);(141.0909994,2.899003586);(151.0753502,3.568960159);(155.1066486,2.497366342);(179.0702643,7.015559471);(193.0859135,2.906857092);(220.073003,2.309833066);(221.0808276,7.728586788);(248.1043014,1.941963072);(249.112126,2.046789538);(263.1277752,2.45629553);(274.1563349,2.042887911);(275.1641595,2.446114781);(277.1434244,3.673332005) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05477522,0.609990976);(57.07042529,1.224617596);(71.08607535,2.024134016);(97.06533991,1.810281068);(99.08098997,4.674422056);(101.09664,2.395441468);(103.1122901,0.6040215794);(113.09664,1.336550497);(137.0602545,2.769842342);(139.0759046,0.7828597277);(141.0915547,1.379270317);(151.0759046,1.716767609);(155.1072047,0.8482698598);(161.0602545,0.822556497);(169.1228548,1.25395944);(173.0602545,2.26330668);(175.0759046,0.8798217512);(177.0551691,1.259249355);(177.0915547,0.6010491045);(179.0708192,5.042165276);(191.0708192,5.282772031);(193.0864693,3.659121328);(195.1021193,0.6712328051);(221.0813839,0.9795338059);(257.1541549,0.8144747559);(261.1490695,1.074692405);(263.1283341,0.5441467114);(263.1647196,0.7980841212);(265.1439842,0.5734242251);(275.1647196,13.65290103);(293.1752843,37.65103957) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.05477522,1.851963116);(53.03912516,1.465487797);(55.01838972,1.410529538);(55.05477522,2.2111747);(57.07042529,5.206118906);(67.05477522,1.559303749);(69.07042529,3.086143886);(71.08607535,7.880562385);(73.10172542,2.681885133);(81.07042529,1.346492344);(97.06533991,3.109327528);(99.08098997,4.914340477);(101.09664,3.767208921);(103.1122901,1.531405168);(137.0602545,7.147951153);(137.09664,1.517433045);(139.0759046,1.556451192);(141.0915547,2.525267796);(149.0602545,1.915707758);(151.0759046,3.956167701);(161.0602545,3.900388167);(173.0602545,2.771294112);(175.0759046,2.387092665);(177.0551691,2.205665314);(179.0708192,9.539771597);(191.0708192,3.314731183);(193.0864693,5.311656826);(261.1490695,1.3519973);(263.1647196,2.074902956);(275.1647196,2.484116313);(293.1752843,4.017461274) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,6.046579478);(43.01838972,2.526726812);(43.05477522,6.034289077);(51.0234751,2.103043861);(53.03912516,5.087785851);(55.01838972,2.535360575);(55.05477522,4.602179436);(57.03403978,2.03060146);(57.07042529,4.543309697);(67.05477522,2.644793544);(69.07042529,2.926894883);(71.08607535,6.786926547);(79.05477522,1.523733568);(81.03403978,1.894401974);(83.08607535,1.547558747);(95.08607535,2.694672551);(97.10172542,1.748993409);(107.0496898,3.376535865);(119.0496898,2.205359426);(123.0446045,1.614654219);(133.0653399,1.560199933);(137.0602545,8.540843165);(137.09664,1.825925678);(149.0602545,2.649416933);(151.0759046,3.992053698);(161.0602545,2.128178201);(173.0602545,4.870072315);(175.0759046,2.929083988);(177.0551691,1.702573515);(177.0915547,1.897665125);(179.0708192,3.42958647) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (57.07042529,0.5062399434);(69.07042529,0.3976000287);(71.08607535,2.603068226);(95.08607535,0.4068023227);(97.06533991,0.6605936149);(99.08098997,4.426340062);(101.09664,2.437284353);(111.08099,0.3356455591);(113.09664,2.383366594);(137.0602545,0.6635398754);(139.0759046,0.7155144473);(141.0915547,0.6177204507);(151.0759046,0.9466672454);(153.0915547,0.4488982988);(155.1072047,1.559905685);(175.0759046,3.450951329);(177.0551691,2.279706288);(179.0708192,0.8850657415);(189.0551691,1.793978682);(191.0708192,6.274933865);(193.0864693,17.14221911);(195.1021193,1.257770279);(219.0657338,1.058565765);(221.0813839,0.5796313411);(233.0813839,0.3151665824);(235.097034,0.8225142883);(259.1334195,0.2518564332);(261.1490695,0.2650735879);(273.1490695,3.270731685);(275.1283341,0.4470495339);(291.1596342,40.79559878) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,1.027769695);(43.01838972,0.9091199201);(69.07042529,1.369673421);(71.08607535,5.734528414);(95.08607535,0.8393134425);(97.06533991,2.968469804);(99.08098997,8.30084377);(101.09664,7.296046022);(113.09664,3.335859109);(135.0446045,1.000010082);(137.0602545,1.042558041);(139.0759046,0.9638201334);(149.0602545,0.8944710225);(151.0759046,1.964659469);(153.0915547,1.046712537);(155.1072047,3.177598486);(163.0395191,0.8876910318);(175.0759046,4.666941639);(177.0551691,8.78101854);(179.0708192,1.003679588);(189.0551691,5.07054751);(191.0708192,5.162479465);(193.0864693,14.11464609);(195.1021193,1.278220179);(219.0657338,3.108878451);(221.0813839,0.8705036086);(233.0813839,0.8986932647);(235.097034,1.512299053);(273.1490695,1.911836333);(275.1283341,1.452471281);(291.1596342,7.408640597) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,6.630461905);(43.01838972,3.131661605);(55.05477522,1.269678734);(57.03403978,3.86531401);(69.07042529,4.585235883);(71.08607535,6.057338214);(83.01330434,6.022537555);(85.0289544,2.329152686);(95.08607535,1.520139274);(97.06533991,1.77066362);(99.04460446,4.09928342);(111.08099,2.037267787);(113.09664,2.275910002);(121.0289544,1.366304207);(135.0446045,2.054554712);(147.0446045,2.971044628);(149.0602545,3.299473572);(151.0759046,3.639535239);(153.0915547,2.937511814);(159.0446045,1.347988317);(161.0602545,2.875359193);(173.0602545,1.449314345);(175.0395191,4.059768078);(175.0759046,1.978750154);(177.0551691,10.24660975);(189.0551691,3.512210309);(191.0708192,4.224706969);(193.0864693,2.040582169);(205.0500838,1.631562246);(219.0657338,3.218013318);(273.1490695,1.552066285) |
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