Afzelechin
precursor
Showing entry for Afzelechin
Identification
- PhytoHub ID
- PHUB000270
- Name
- Afzelechin
- Systematic Name
- Not Available
- Synonyms
- 3,5,7,4'-tetrahydroxyflavan
- CAS Number
- Not Available
- Average Mass
- 274.272
- Monoisotopic Mass
- 274.084123551
- Chemical Formula
- C15H14O5
- IUPAC Name
- (3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
- InChI Key
- RSYUFYQTACJFML-CFMCSPIPSA-N
- InChI Identifier
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15?/m0/s1
- SMILES
O[C@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1
- Structure
Structure for Afzelechin
Calculated Properties
- Solubility (ALOGPS)
- 4.63e-01 g/l
- LogS (ALOGPS)
- -2.77
- LogP (ALOGPS)
- 1.29
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 1
- Polar Surface Area
- 90.15
- Refractivity
- 72.01880000000001
- Polarizability
- 27.83095555881842
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.284344058739364
- pKa (strongest acidic)
- 9.14976039466817
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavan-3-ols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavans
- Direct Parent Name
- Flavan-3-ols
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Oxacyclic compounds", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromane", "Ether", "Flavan-3-ol", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Secondary 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 | (94.04131312,3.771843677);(95.04913772,1.540167065);(96.05696232,1.419099237);(105.0334885,5.284724104);(106.0413131,5.579894121);(107.0491377,7.716997481);(120.020578,2.244805452);(121.0284026,1.862403583);(122.0362272,6.185566911);(123.0440518,3.695889191);(124.0518764,2.444590864);(133.0284026,1.673314995);(137.0233167,1.572071679);(138.0311413,4.860887011);(139.0389659,2.250908131);(151.0389659,3.211559526);(152.0467905,3.040784822);(228.0417046,2.190010105);(229.0495292,1.304373189);(230.0573538,4.17618136);(231.0651784,1.303367915);(232.073003,2.374993419);(242.0573538,1.994611731);(243.0651784,2.811204917);(244.073003,3.861693529);(245.0808276,3.726921082);(246.0886522,2.471182762);(256.073003,6.865411521);(257.0808276,3.737273582);(273.0757417,1.383329201);(274.0835663,3.443937836) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.01838972,0.1464898216);(57.03403978,0.134382114);(95.04968984,1.19779934);(107.0496898,0.3538204335);(109.0653399,0.1193716244);(111.0446045,0.2787893583);(121.0289544,0.7153400617);(123.0446045,8.223428589);(125.0602545,1.583999212);(127.0759046,0.1833585636);(131.0496898,0.828385258);(135.0446045,0.2501655691);(139.0395191,16.96430532);(141.0551691,0.9773003588);(143.0708192,0.8324084803);(149.023869,0.4104468338);(149.0602545,0.7695660141);(151.0395191,0.6526332833);(153.0551691,0.7758491579);(165.0551691,0.6719308804);(167.0344337,0.1439760954);(169.0500838,0.3570897125);(231.0657338,0.2056226625);(233.0813839,0.1829895985);(239.0708192,0.7861323248);(243.0657338,0.224725507);(245.0813839,0.4675232278);(257.0813839,12.55964169);(257.0813839,0.1436287708);(259.0606485,0.5905234621);(275.0919486,48.26837667) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.5381153212);(95.04968984,2.373954235);(107.0496898,3.157370045);(109.0653399,0.7680332834);(111.0446045,0.4213776872);(119.0496898,0.4347503157);(121.0289544,1.936980991);(123.0446045,11.57941077);(125.0602545,0.9689527135);(131.0496898,0.5863055044);(135.0446045,1.106432987);(137.0602545,0.907355538);(139.0395191,43.34925644);(141.0551691,1.038212574);(143.0708192,1.99132208);(149.023869,0.4202098369);(151.0395191,1.752203327);(153.0551691,1.7125823);(163.0395191,0.5377053088);(167.0344337,0.6940172833);(169.0500838,1.550740568);(181.0500838,0.7399374304);(229.0500838,0.510952189);(231.0657338,1.184531257);(233.0813839,1.03158374);(239.0708192,1.030658618);(243.0657338,0.5325687346);(245.0813839,1.811655646);(257.0813839,5.634830827);(259.0606485,0.3748667707);(275.0919486,9.323125677) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,1.083243775);(53.03912516,2.282651739);(55.01838972,1.443092332);(65.03912516,1.243886649);(69.03403978,3.299698343);(77.03912516,2.523573224);(79.01838972,3.255833999);(79.05477522,1.900322912);(80.99765427,1.56573939);(81.03403978,4.440087396);(93.03403978,4.281903461);(95.01330434,1.163387935);(95.04968984,3.219562257);(97.0289544,1.826197647);(107.0496898,14.22446739);(109.0653399,2.41289769);(111.0446045,0.8840293627);(121.0289544,1.836435263);(123.0446045,17.66251842);(125.0602545,2.717740393);(131.0496898,3.909885026);(133.0289544,1.403671831);(135.0446045,3.338236857);(137.0602545,1.973671088);(139.0395191,4.097056765);(149.023869,3.845832123);(151.0395191,3.420755708);(233.0813839,0.9318248157);(239.0708192,1.767013367);(257.0813839,1.101722363);(259.0606485,0.9430604811) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.0698748956);(93.03403978,3.501885474);(105.0340398,0.1092327372);(109.0289544,0.1376566754);(119.0133043,0.1160476725);(121.0289544,2.386895272);(123.0446045,0.2365939247);(125.023869,0.4328871433);(131.0133043,0.0457960287);(133.0289544,0.0796624547);(135.0446045,1.040195102);(137.023869,5.69053207);(139.0395191,1.669985207);(141.0551691,0.1310240778);(151.0395191,1.510686436);(161.023869,0.0472184247);(163.0395191,0.0820053572);(167.0344337,0.0566950101);(179.0344337,1.033397089);(189.0551691,0.0573382406);(199.0395191,0.1033388992);(201.0551691,0.1008956028);(203.0708192,0.2099598025);(229.0500838,0.306139248);(231.0657338,0.4120407733);(241.0500838,0.512763005);(243.0657338,1.596880956);(247.0606485,0.1378850348);(255.0657338,6.407968668);(257.0449984,0.1310939945);(273.0762985,71.64542472) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.5996435781);(29.00273965,0.3260499948);(41.00273965,0.4723640343);(43.01838972,0.4792815797);(93.03403978,4.923517057);(105.0340398,2.96324703);(107.0496898,0.3286822831);(109.0289544,0.9666973992);(117.0340398,1.960894419);(121.0289544,4.75581894);(123.0446045,0.9640646658);(125.023869,1.873768193);(129.0340398,0.3747245771);(131.0133043,0.2194607058);(133.0289544,3.059869977);(135.0446045,17.63715031);(137.023869,18.08812505);(139.0395191,1.122000097);(147.0446045,3.317392295);(151.0395191,1.159188593);(167.0344337,0.4625628004);(177.0187836,0.2088472375);(179.0344337,1.767539853);(203.0708192,0.2439966986);(229.0500838,1.83661903);(231.0657338,1.944180113);(241.0500838,0.7567534914);(243.0657338,1.113030299);(255.0657338,5.859047433);(257.0449984,1.445843876);(273.0762985,18.76963838) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.473691876);(51.0234751,0.8419886398);(57.03403978,1.395216272);(63.0234751,0.6112637588);(67.01838972,4.243428438);(83.01330434,5.796879806);(91.01838972,2.205150746);(93.03403978,9.109401422);(95.01330434,0.6574627258);(105.0340398,4.92066997);(107.0133043,9.26615763);(107.0496898,0.8775715612);(109.0289544,5.467110239);(117.0340398,1.031245311);(121.0289544,8.190511409);(123.0446045,2.092965088);(125.023869,19.09377266);(133.0289544,0.87873794);(135.0446045,1.908077786);(137.023869,4.905920711);(139.0395191,1.286110915);(147.0446045,1.33172894);(149.023869,0.997159667);(161.023869,0.9604977878);(177.0187836,0.5590438962);(179.0344337,0.7334732311);(187.0395191,0.8419919496);(229.0500838,2.364476842);(231.0657338,2.633816189);(241.0500838,0.8175500876);(255.0657338,1.506926504) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Kiwi | Fruit, Tropical fruits | Publications | Show |
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