4-Methylumbelliferone sulfate
Showing entry for 4-Methylumbelliferone sulfate
Identification
- PhytoHub ID
- PHUB001439
- Name
- 4-Methylumbelliferone sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 256.23
- Monoisotopic Mass
- 256.004159152
- Chemical Formula
- C10H8O6S
- IUPAC Name
- (4-methyl-2-oxochromen-7-yl)oxidanesulfonic acid
- InChI Key
- FUYLLJCBCKRIAL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)
- SMILES
CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2
- Structure
Structure for 4-Methylumbelliferone sulfate
Calculated Properties
- Solubility (ALOGPS)
- 3.42e-01 g/l
- LogS (ALOGPS)
- -2.87
- LogP (ALOGPS)
- -0.23
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 89.9
- Refractivity
- 57.803300000000014
- Polarizability
- 22.734494228010284
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.950925780746796
- pKa (strongest acidic)
- -2.3172372512717563
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Coumarins & Furanocoumarins metabolites
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Coumarins and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Coumarins and derivatives
- Alternative Parent Names
- ["1-benzopyrans", "Arylsulfates", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- ["heterocyclyl sulfate"]
- Substituent Names
- ["1-benzopyran", "Aromatic heteropolycyclic compound", "Arylsulfate", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (80.96408832,3.872029131);(132.020578,2.061845579);(132.0569623,2.223089092);(134.0362272,2.842526919);(135.0440518,1.922494402);(136.0518764,1.479104733);(146.0362272,4.111913643);(147.0440518,4.0667464);(148.0518764,3.193821792);(158.0362272,2.21251419);(159.0440518,2.516067266);(160.0518764,1.869070479);(174.0311413,3.675799834);(175.0389659,16.17488454);(176.0423567,1.845781335);(176.0467905,8.476579139);(187.9773903,1.826513628);(188.9852149,1.948350277);(189.9930395,1.370878493);(196.9903008,1.840223987);(212.0137746,4.720372526);(212.9852149,1.228566649);(215.0008641,2.099109685);(227.9723044,1.267549316);(228.0086887,4.032508887);(229.9879536,1.139643289);(237.9930395,2.722550215);(239.0008641,3.712814355);(240.980129,1.592510215);(254.9957782,1.846736626);(256.0036028,6.107403375) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.250527159);(80.96408832,1.918876841);(122.0362272,1.017354281);(132.020578,1.8410375);(132.0569623,1.6956487);(133.0284026,1.024497462);(134.0362272,1.740536749);(135.0440518,1.104986268);(136.0518764,1.270062186);(146.0362272,2.000578819);(147.0440518,1.094113887);(148.0518764,2.095875201);(158.0362272,1.198022441);(159.0440518,1.439633845);(160.0518764,1.437015062);(174.0311413,2.202140894);(175.0389659,5.481846519);(176.0467905,6.381005554);(196.9903008,1.289034277);(212.0137746,2.778977282);(212.9852149,1.047141441);(213.9930395,1.066397325);(215.0008641,1.40325415);(227.9723044,1.139497959);(228.0086887,3.013150915);(229.9879536,0.9915572608);(237.9930395,1.988465238);(239.0008641,2.896570577);(240.980129,1.373189926);(254.9957782,2.07119027);(256.0036028,6.195073045) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.250527159);(80.96408832,1.918876841);(122.0362272,1.017354281);(132.020578,1.8410375);(132.0569623,1.6956487);(133.0284026,1.024497462);(134.0362272,1.740536749);(135.0440518,1.104986268);(136.0518764,1.270062186);(146.0362272,2.000578819);(147.0440518,1.094113887);(148.0518764,2.095875201);(158.0362272,1.198022441);(159.0440518,1.439633845);(160.0518764,1.437015062);(174.0311413,2.202140894);(175.0389659,5.481846519);(176.0467905,6.381005554);(196.9903008,1.289034277);(212.0137746,2.778977282);(212.9852149,1.047141441);(213.9930395,1.066397325);(215.0008641,1.40325415);(227.9723044,1.139497959);(228.0086887,3.013150915);(229.9879536,0.9915572608);(237.9930395,1.988465238);(239.0008641,2.896570577);(240.980129,1.373189926);(254.9957782,2.07119027);(256.0036028,6.195073045) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (175.04,100.0);(254.9969,17.54) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (131.05,0.00700701);(133.0293,0.00600601);(147.045,0.004004);(175.04,1.0);(254.9969,0.17517518) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.0000566334);(43.01838972,0.0004592483);(51.0234751,0.0000374772);(65.03912516,0.0000037396);(67.01838972,0.059158002);(69.03403978,0.0000062799);(80.96463989,1.370583187);(91.01838972,0.000017116);(93.03403978,0.0001134975);(95.01330434,0.0000444604);(98.97520458,0.0004542316);(109.0289544,0.0000715689);(111.0446045,0.000061638);(117.0340398,0.0011486271);(122.9752046,0.0767190713);(135.0446045,0.1412583219);(148.9908546,0.0000654614);(150.9701192,0.000026231);(151.0395191,0.000493703);(170.9752046,0.0004822084);(172.9908546,0.0000350982);(174.9701192,0.0000090944);(177.0551691,1.483242153);(187.0065047,0.0000315419);(188.9857693,0.0001015895);(191.0014193,0.0109937019);(212.9857693,0.0001815851);(215.0014193,0.1594015626);(230.9963339,0.061529405);(257.011984,96.63321356) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,0.0039351865);(43.01838972,0.2854412746);(51.0234751,0.002493438);(65.03912516,0.0001362009);(67.01838972,0.2973805066);(69.03403978,0.0002500469);(80.96463989,7.689345315);(91.01838972,0.0034682106);(93.03403978,0.0025730217);(95.01330434,0.0000454818);(98.97520458,0.0031049389);(109.0289544,0.0007865247);(111.0446045,0.0415589717);(117.0340398,0.0089877444);(122.9752046,0.0788968059);(135.0446045,1.522603341);(148.9908546,0.0009207996);(150.9701192,0.0010003729);(151.0395191,0.3946913879);(170.9752046,0.0446878355);(172.9908546,0.0011156558);(174.9701192,0.0012642236);(177.0551691,53.15428356);(187.0065047,0.0310429554);(188.9857693,0.0009694909);(191.0014193,0.0460439324);(212.9857693,0.0118883255);(215.0014193,0.4862456046);(230.9963339,1.194561668);(257.011984,34.69027717) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,4.496821735);(43.01838972,0.3896294921);(51.0234751,1.007522953);(65.03912516,0.5035189452);(67.01838972,5.807630061);(69.03403978,0.2357118747);(80.96463989,9.259746342);(91.01838972,0.904071061);(93.03403978,2.50571258);(95.01330434,0.2456631895);(98.97520458,0.6439403441);(109.0289544,0.3859356514);(111.0446045,0.0792169928);(117.0340398,7.604418953);(122.9752046,1.068750083);(135.0446045,14.3378663);(148.9908546,0.6325928881);(150.9701192,0.1228423958);(151.0395191,0.3777012483);(170.9752046,1.984695031);(172.9908546,1.202193289);(174.9701192,0.1633431068);(177.0551691,12.61196195);(187.0065047,0.2846498322);(188.9857693,0.7666156814);(191.0014193,0.8091322781);(212.9857693,0.2802212741);(215.0014193,17.80467892);(230.9963339,0.8862165669);(257.011984,12.59699898) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.7969924184);(65.00273965,0.0003194335);(91.01838972,0.0027883348);(96.95955451,0.0031331178);(109.0289544,0.0047501817);(120.9595545,0.0145049012);(133.0289544,0.0666068766);(149.023869,0.0064550674);(175.0395191,6.557147216);(184.9908546,0.0015121255);(188.9857693,0.6240783637);(212.9857693,0.7519909273);(228.9806839,0.0563617073);(254.9963339,91.11335933) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.2799602491);(65.00273965,0.0570471032);(91.01838972,0.0058873047);(96.95955451,0.0073232311);(109.0289544,0.0251661798);(120.9595545,0.0119867261);(133.0289544,1.743869331);(149.023869,0.365123692);(175.0395191,67.64282242);(184.9908546,0.0070814162);(188.9857693,0.2404526882);(212.9857693,0.4403561017);(228.9806839,0.0843452107);(254.9963339,29.08857835) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,5.907244933);(65.00273965,0.1327448985);(91.01838972,0.1893224615);(96.95955451,0.1190230952);(109.0289544,1.33907283);(120.9595545,0.1270975444);(133.0289544,35.58663079);(149.023869,3.677474511);(175.0395191,50.60326031);(184.9908546,0.2036235365);(188.9857693,0.5888737172);(212.9857693,0.7611970161);(228.9806839,0.2089645119);(254.9963339,0.555469842) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (257.01144,100.0);(257.01144,100.0);(257.01144,100.0);(257.01144,100.0);(257.01144,100.0);(257.01144,100.0);(257.01144,100.0);(257.01144,100.0);(257.01144,100.0);(257.01144,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (133.02841,22.62);(133.02841,22.62);(133.02841,22.62);(133.02841,22.62);(133.02841,22.62);(149.05971,21.12);(149.05971,21.12);(159.04406,36.54);(159.04406,36.54);(159.04406,36.54);(159.04406,36.54);(159.04406,36.54);(159.04406,36.54);(159.04406,36.54);(159.04406,36.54);(175.03897,50.04);(175.03897,50.04);(175.03897,50.04);(175.03897,50.04);(175.03897,50.04);(175.03897,50.04);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(229.01652,21.31);(229.01652,21.31);(229.01652,21.31);(239.00087,81.81);(239.00087,81.81);(239.00087,81.81);(239.00087,81.81);(239.00087,81.81);(239.00087,81.81);(239.00087,81.81);(239.00087,81.81);(257.01144,79.22);(257.01144,79.22);(257.01144,79.22);(257.01144,79.22);(257.01144,79.22);(257.01144,79.22);(257.01144,79.22);(257.01144,79.22);(257.01144,79.22);(257.01144,79.22) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (67.05423,12.14);(79.05423,24.55);(81.06988,9.02);(87.02293,19.72);(91.05423,24.26);(103.05423,23.94);(105.03349,13.48);(105.03349,13.48);(105.03349,13.48);(107.04914,9.35);(107.04914,9.35);(117.03349,74.55);(117.03349,74.55);(117.03349,74.55);(117.03349,74.55);(117.06988,100.0);(119.04914,24.8);(119.04914,24.8);(119.04914,24.8);(121.02841,11.0);(121.02841,11.0);(133.02841,25.8);(133.02841,25.8);(133.02841,25.8);(133.02841,25.8);(133.02841,25.8);(133.06479,66.66);(133.06479,66.66);(135.04406,28.57);(135.04406,28.57);(135.04406,28.57);(135.04406,28.57);(135.04406,28.57);(135.04406,28.57);(135.04406,28.57);(135.04406,28.57);(143.04914,9.07);(143.04914,9.07);(147.04406,38.37);(147.04406,38.37);(147.04406,38.37);(147.04406,38.37);(147.04406,38.37);(147.04406,38.37);(149.05971,42.38);(149.05971,42.38);(159.04406,49.54);(159.04406,49.54);(159.04406,49.54);(159.04406,49.54);(159.04406,49.54);(159.04406,49.54);(159.04406,49.54);(159.04406,49.54);(175.03897,32.89);(175.03897,32.89);(175.03897,32.89);(175.03897,32.89);(175.03897,32.89);(175.03897,32.89);(213.02161,11.55);(213.02161,11.55);(213.02161,11.55);(239.00087,33.83);(239.00087,33.83);(239.00087,33.83);(239.00087,33.83);(239.00087,33.83);(239.00087,33.83);(239.00087,33.83);(239.00087,33.83) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (254.99688,100.0);(254.99688,100.0);(254.99688,100.0);(254.99688,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (254.99688,100.0);(254.99688,100.0);(254.99688,100.0);(254.99688,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,29.1);(65.00329,74.69);(91.01894,22.85);(109.0295,22.11);(133.0295,100.0);(133.0295,100.0);(146.97575,21.38);(146.97575,21.38);(147.04515,47.84);(175.04007,52.77);(175.04007,52.77);(175.04007,52.77);(175.04007,52.77);(175.04007,52.77);(175.04007,52.77);(188.98632,42.82);(188.98632,42.82);(188.98632,42.82);(188.98632,42.82);(188.98632,42.82);(212.98632,48.64);(212.98632,48.64);(212.98632,48.64);(212.98632,48.64);(212.98632,48.64) |
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
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available