1,4-Naphtoquinone
precursor
Showing entry for 1,4-Naphtoquinone
Identification
- PhytoHub ID
- PHUB001667
- Name
- 1,4-Naphtoquinone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 158.156
- Monoisotopic Mass
- 158.036779433
- Chemical Formula
- C10H6O2
- IUPAC Name
- 1,4-dihydronaphthalene-1,4-dione
- InChI Key
- FRASJONUBLZVQX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
- SMILES
O=C1C=CC(=O)C2=CC=CC=C12
- Structure
Structure for 1,4-Naphtoquinone
Calculated Properties
- Solubility (ALOGPS)
- 8.31e-01 g/l
- LogS (ALOGPS)
- -2.28
- LogP (ALOGPS)
- 1.61
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 34.14
- Refractivity
- 46.1832
- Polarizability
- 15.434469621438204
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.110814647299563
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Naphthalenes
- Super-class
- Benzenoids
- Sub-class
- Naphthoquinones
- Direct Parent Name
- Naphthoquinones
- Alternative Parent Names
- ["Aryl ketones", "Hydrocarbon derivatives", "Organic oxides", "Quinones"]
- External Descriptor Annotations
- ["a small molecule", "naphthoquinone"]
- Substituent Names
- ["Aromatic homopolycyclic compound", "Aryl ketone", "Hydrocarbon derivative", "Ketone", "Naphthoquinone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Quinone"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.911806302);(26.01510062,2.296381258);(54.01001472,2.170039068);(78.04639902,4.161848697);(102.0100147,1.164306212);(104.0256639,5.05473863);(105.0334885,1.082182659);(106.0413131,1.749845193);(108.020578,2.053195206);(128.0256639,3.800282017);(129.0334885,2.144360559);(130.0049288,2.967482145);(130.0413131,8.497936315);(132.020578,9.864394193);(133.0284026,2.893501707);(158.0362272,26.19767244);(159.0396115,2.97577026) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.911806302);(26.01510062,2.296381258);(54.01001472,2.170039068);(78.04639902,4.161848697);(102.0100147,1.164306212);(104.0256639,5.05473863);(105.0334885,1.082182659);(106.0413131,1.749845193);(108.020578,2.053195206);(128.0256639,3.800282017);(129.0334885,2.144360559);(130.0049288,2.967482145);(130.0413131,8.497936315);(132.020578,9.864394193);(133.0284026,2.893501707);(158.0362272,26.19767244);(159.0396115,2.97577026) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0779722122);(51.0234751,0.22470865);(53.03912516,0.0000799103);(55.01838972,0.5720119492);(79.01838972,0.0003554376);(79.05477522,0.337398705);(80.99765427,0.1022765071);(91.01838972,0.0000844396);(103.0183897,0.0000152932);(105.0340398,1.303676497);(109.0289544,0.0480780201);(133.0289544,0.4221255468);(159.0446045,96.91121683) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0656374665);(51.0234751,0.5387656814);(53.03912516,0.0146490832);(55.01838972,9.90395943);(79.01838972,0.1262288864);(79.05477522,1.437800476);(80.99765427,1.111480053);(91.01838972,0.000963362);(103.0183897,0.0073150546);(105.0340398,29.19490804);(109.0289544,0.0535608764);(133.0289544,1.26206218);(159.0446045,56.28266941) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.2429958623);(51.0234751,20.62880224);(53.03912516,0.399374387);(55.01838972,11.37400435);(79.01838972,1.644440306);(79.05477522,13.90186207);(80.99765427,3.545150015);(91.01838972,0.419255572);(103.0183897,0.1337268456);(105.0340398,34.58635166);(109.0289544,1.076579198);(133.0289544,3.139445593);(159.0446045,8.908011893) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.1325410222);(41.00273965,0.000017182);(49.00782503,0.0064525858);(51.0234751,0.0001621055);(53.00273965,0.0073743248);(77.00273965,0.0000653099);(77.03912516,0.2799041933);(80.99765427,0.0000559743);(89.00273965,0.0000046024);(101.0027397,0.0000129613);(103.0183897,0.0196932155);(104.9976543,0.00010208);(107.0133043,0.0096535334);(131.0133043,0.2855624458);(157.0289544,99.25839846) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.2159583916);(41.00273965,0.0002576225);(49.00782503,0.035669763);(51.0234751,0.0008058536);(53.00273965,0.6776074905);(77.00273965,0.0027264822);(77.03912516,0.5642446069);(80.99765427,0.00038075);(89.00273965,0.000259653);(101.0027397,0.0001018973);(103.0183897,0.2425522702);(104.9976543,0.0006101482);(107.0133043,0.0371328812);(131.0133043,0.7664077958);(157.0289544,97.45528439) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,1.393183687);(41.00273965,0.3550355729);(49.00782503,2.341176147);(51.0234751,0.6166279524);(53.00273965,7.837453951);(77.00273965,0.7654913229);(77.03912516,7.872361179);(80.99765427,0.1097118779);(89.00273965,1.140061012);(101.0027397,0.1950913807);(103.0183897,9.804597462);(104.9976543,0.565817937);(107.0133043,1.829370485);(131.0133043,18.6027707);(157.0289544,46.57124933) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (105.03349,11.05);(105.03349,11.05);(105.03349,11.05);(105.03349,11.05);(105.03349,11.05);(105.03349,11.05);(131.04914,31.61);(131.04914,31.61);(131.04914,31.61);(131.04914,31.61);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02293,31.27);(53.00219,20.55);(63.02293,32.52);(77.03858,37.5);(79.01784,32.21);(79.01784,32.21);(79.01784,32.21);(79.05423,27.6);(79.05423,27.6);(105.03349,100.0);(105.03349,100.0);(105.03349,100.0);(105.03349,100.0);(105.03349,100.0);(105.03349,100.0);(129.03349,16.64);(129.03349,16.64);(131.01276,17.82);(131.04914,31.3);(131.04914,31.3);(131.04914,31.3);(131.04914,31.3) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (157.0295,100.0);(157.0295,100.0);(157.0295,100.0);(157.0295,100.0);(157.0295,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (157.0295,100.0);(157.0295,100.0);(157.0295,100.0);(157.0295,100.0);(157.0295,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (77.03967,100.0);(77.03967,100.0);(129.03459,42.8);(129.03459,42.8);(129.03459,42.8);(129.03459,42.8);(157.0295,88.93);(157.0295,88.93);(157.0295,88.93);(157.0295,88.93);(157.0295,88.93) |
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