Gentisyl alcohol
precursor
Showing entry for Gentisyl alcohol
Identification
- PhytoHub ID
- PHUB000613
- Name
- Gentisyl alcohol
- Systematic Name
- Not Available
- Synonyms
- 2,5-Dihydrobenzyl alcohol
- Gentisin alcohol
- CAS Number
- Not Available
- Average Mass
- 140.138
- Monoisotopic Mass
- 140.047344118
- Chemical Formula
- C7H8O3
- IUPAC Name
- 2-(hydroxymethyl)benzene-1,4-diol
- InChI Key
- PUZSUVGRVHEUQO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2
- SMILES
OCC1=CC(O)=CC=C1O
- Structure
Structure for Gentisyl alcohol
Calculated Properties
- Solubility (ALOGPS)
- 3.65e+01 g/l
- LogS (ALOGPS)
- -0.58
- LogP (ALOGPS)
- -0.27
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 60.69
- Refractivity
- 36.835699999999996
- Polarizability
- 13.692946574476242
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9568217452836736
- pKa (strongest acidic)
- 9.720024764781542
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 188287
- ChEBI
- 5325
- Chemistry Dashboard
- DTXSID60197804
- KNApSAcK
- C00002649
- PeakForestCompound
- 000475
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
- Benzenediols
- Direct Parent Name
- Hydroquinones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Aromatic alcohols", "Benzyl alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
- External Descriptor Annotations
- ["hydroquinones"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Benzyl alcohol", "Hydrocarbon derivative", "Hydroquinone", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,0.9125556314);(27.02292522,1.87678926);(31.01783932,1.056077153);(57.03348852,0.7837293622);(79.01783932,2.713833526);(81.03348852,2.913490514);(82.00492882,1.525379024);(83.01275342,1.994491863);(83.04913772,0.8726978378);(84.02057802,0.8330164185);(85.02840262,1.029152424);(86.03622722,0.7533231821);(93.03348852,1.1359014);(95.01275342,0.7064188731);(95.04913772,1.543819968);(96.02057802,0.857472691);(98.03622722,0.9469148792);(108.020578,8.225849607);(109.0284026,5.703156005);(110.0362272,11.07050619);(111.0396302,0.7617996353);(111.0440518,6.25034738);(112.0518764,6.943057446);(122.0362272,11.02867201);(123.0396236,0.8823749168);(123.0440518,6.642244398);(124.0154921,0.9156267533);(125.0233167,1.558072958);(139.0389659,1.762699288);(140.0467905,14.62088285);(141.0502014,1.179646561) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (71.0128,0.04004004);(126.0311,1.0);(141.0546,0.86386386) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (71.013,0.041);(126.031,1.0);(141.055,0.864) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (31.01838972,0.0805764263);(43.01838972,0.0258668828);(45.03403978,0.0320323882);(47.04968984,0.0277457961);(55.01838972,0.0709509442);(57.03403978,0.0712636087);(59.04968984,0.0363792806);(67.01838972,0.0890469109);(69.03403978,0.1644637896);(71.01330434,0.0437524092);(71.04968984,0.0275625991);(73.06533991,0.0516924445);(79.01838972,0.0844706767);(80.99765427,0.0335287804);(81.03403978,0.0910202403);(83.01330434,0.0416066375);(85.0289544,0.0915659782);(87.04460446,0.1244019218);(93.03403978,0.0593738785);(95.01330434,0.1067505356);(97.0289544,0.3621496259);(99.04460446,0.2348913068);(107.0133043,0.0479769326);(109.0289544,0.5858020055);(111.008219,0.0506669239);(111.0446045,0.6359869405);(113.023869,0.218164466);(115.0395191,0.1466667678);(123.0446045,47.89353946);(125.023869,0.1779592174);(141.0551691,48.29214422) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01838972,0.2073472268);(43.01838972,0.0911212557);(45.03403978,0.2106550233);(53.03912516,0.113949177);(55.01838972,0.7555148009);(57.03403978,0.3095711231);(59.04968984,0.1795074424);(67.01838972,0.7496241581);(69.03403978,1.126115593);(71.01330434,0.1146232189);(71.04968984,0.4400941676);(73.06533991,0.1559958443);(79.01838972,0.6036443451);(80.99765427,0.5124669637);(81.03403978,0.6018956994);(83.01330434,0.5077396253);(85.0289544,0.6031407257);(87.04460446,0.363799111);(93.03403978,2.396432452);(95.01330434,0.0833635354);(97.0289544,0.4346615309);(99.04460446,0.9041923894);(105.0340398,0.0976425317);(107.0133043,0.2737454057);(109.0289544,1.472197887);(111.008219,0.0632351358);(111.0446045,3.117086948);(113.023869,0.239507275);(123.0446045,63.1807284);(125.023869,0.3752548674);(141.0551691,19.71514614) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.6586963903);(31.01838972,0.7272554159);(41.03912516,0.5990611148);(43.01838972,1.344832605);(43.05477522,0.806987773);(45.03403978,0.5709110287);(51.0234751,1.055824577);(53.03912516,0.8950816502);(55.01838972,5.64724773);(55.05477522,1.26691056);(57.03403978,3.79737136);(67.01838972,5.030188793);(69.03403978,10.21010856);(71.01330434,0.4082974361);(79.01838972,6.892413706);(80.99765427,1.20748628);(81.03403978,6.0075301);(83.01330434,1.173436929);(91.01838972,0.3920524146);(93.03403978,13.99208358);(95.01330434,1.415676706);(97.0289544,3.33111606);(99.04460446,0.5564540475);(105.0340398,1.531134077);(107.0133043,0.9880619492);(109.0289544,1.512861853);(111.0446045,0.886462757);(113.023869,0.3961981577);(123.0446045,25.80587057);(125.023869,0.4036243143);(141.0551691,0.4887615057) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.7062501549);(25.00782503,0.0191720949);(29.00273965,0.4545872283);(31.01838972,0.2036557161);(39.0234751,0.0423099308);(41.00273965,0.0071734098);(41.03912516,0.0044112042);(43.01838972,0.1074522719);(53.00273965,0.0199524201);(55.01838972,0.0367633908);(67.01838972,0.034836842);(69.03403978,0.0175398184);(71.01330434,0.0339339769);(71.04968984,0.0077963362);(77.00273965,0.0097871054);(79.01838972,0.0190841298);(80.99765427,0.0383133452);(83.01330434,0.0153989057);(85.0289544,0.0477182379);(91.01838972,0.0083390371);(92.99765427,0.0057377684);(95.01330434,0.3814737682);(97.0289544,0.156945819);(107.0133043,0.7021472334);(108.9925689,0.0071107468);(109.0289544,11.38617043);(111.008219,0.0136946835);(113.023869,0.0441443637);(121.0289544,14.51386765);(123.008219,0.1479626643);(139.0395191,70.80626932) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,1.251300421);(25.00782503,0.2881644196);(29.00273965,0.1776867133);(31.01838972,0.0845771589);(39.0234751,0.057109006);(41.00273965,0.1077259339);(43.01838972,1.019251211);(53.00273965,0.1987868565);(55.01838972,0.2358119215);(57.03403978,0.0304389474);(67.01838972,0.7315675789);(69.03403978,0.0794016454);(71.01330434,0.1090724419);(71.04968984,0.0187097921);(77.00273965,0.2839634216);(79.01838972,0.4066006079);(80.99765427,0.0967106124);(83.01330434,0.1835563069);(85.0289544,0.1193587573);(91.01838972,0.0376419501);(92.99765427,0.456077819);(95.01330434,0.4426871002);(97.0289544,0.705064705);(107.0133043,3.987564741);(108.9925689,0.0864322376);(109.0289544,38.83591486);(111.008219,0.1563894009);(113.023869,0.2075588837);(121.0289544,16.53025854);(123.008219,1.105305108);(139.0395191,31.9693109) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.3689288275);(29.00273965,1.015772399);(31.01838972,0.3183288175);(39.0234751,0.3734648984);(41.00273965,2.892614972);(43.01838972,0.8932652521);(49.00782503,0.8835573408);(51.0234751,1.10587155);(53.00273965,2.494755768);(55.01838972,3.205885163);(57.03403978,0.3534895823);(59.04968984,0.2058977973);(65.00273965,0.3238080092);(67.01838972,10.41997233);(69.03403978,1.068758653);(71.01330434,0.2888876636);(71.04968984,0.3658461339);(77.00273965,4.033766617);(79.01838972,5.867348151);(80.99765427,2.670311149);(83.01330434,1.828807171);(85.0289544,0.3671034149);(91.01838972,0.334576554);(92.99765427,0.4741892131);(95.01330434,0.8294308425);(97.0289544,1.315776868);(107.0133043,12.8247284);(109.0289544,38.14755875);(111.008219,0.2589827626);(121.0289544,3.261890296);(139.0395191,1.206424653) |
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