PhytoHub: Showing entry for Garbanzol

Garbanzol

Identification

PhytoHub ID

PHUB000400

Name

Garbanzol

Systematic Name

Not Available

Synonyms

3,7,4'-Trihydroxyflavanone

CAS Number

Not Available

Average Mass

272.256

Monoisotopic Mass

272.068473486

Chemical Formula

C₁₅H₁₂O₅

IUPAC Name

(3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

InChI Key

VRTGGIJPIYOHGT-MLCCFXAWSA-N

InChI Identifier

InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15?/m0/s1

SMILES

O[C@@H]1C(OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.99e-01 g/l
LogS (ALOGPS): -2.59
LogP (ALOGPS): 1.40
Hydrogen Acceptors: 5
Hydrogen Donors: 3
Rotatable Bond Count: 1
Polar Surface Area: 86.99000000000001
Refractivity: 70.64710000000001
Polarizability: 27.15809634181972
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.016086728399542
pKa (strongest acidic): 7.688456793199346
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: Miscellaneous flavonoids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Flavans
Direct Parent Name: Flavanonols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Chromones", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Secondary alcohols"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Ether", "Flavanonol", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "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	(94.04131312,3.610155373);(95.04913772,1.635374903);(105.0334885,5.662448808);(106.0413131,9.681040113);(107.0491377,8.219745835);(108.0569623,1.28007521);(109.0647869,1.304872563);(110.0362272,1.013480209);(120.020578,3.114866186);(121.0284026,1.351235433);(122.0362272,1.131171064);(136.0154921,5.427546687);(137.0233167,2.285653725);(149.0233167,1.676138499);(150.0311413,1.419909098);(212.0467905,1.829801817);(213.0546151,3.96505703);(214.0624397,7.245009987);(215.0658313,1.073318178);(215.0702643,3.679120337);(216.0780889,2.08736849);(228.0417046,1.005857346);(240.0417046,2.218158542);(241.0495292,2.432299879);(242.0573538,3.778619072);(243.0651784,4.69427258);(244.073003,4.214816681);(254.0573538,4.604145685);(255.0651784,3.98778635);(271.0600925,1.276238389);(272.0679171,3.094415929)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(55.01838972,0.1874144421);(57.03403978,0.1724806515);(69.03403978,0.0630792669);(83.04968984,0.0629262726);(95.04968984,1.502094513);(107.0496898,0.5352545399);(111.0446045,0.2004596212);(121.0289544,0.9706511535);(123.0446045,0.2430336555);(133.0289544,0.1359464262);(135.0446045,0.1260814976);(137.023869,5.782947725);(139.0395191,0.1322828156);(141.0551691,0.0939824715);(151.0395191,0.2188549339);(153.0551691,1.725108283);(167.0344337,0.2221885204);(179.0344337,0.4391119012);(203.0344337,0.1185578071);(205.0500838,0.0621746758);(215.0708192,0.5250592814);(219.0657338,0.1090641604);(227.0344337,0.0698014246);(229.0500838,0.2332655046);(231.0657338,0.3208029776);(241.0500838,0.4368451138);(243.0657338,1.20843698);(245.0449984,0.07028145);(255.0657338,14.42819255);(257.0449984,0.6266579224);(273.0762985,68.97696146)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(56.99765427,0.7282949053);(65.03912516,0.4258700216);(79.01838972,0.4490047931);(83.04968984,0.3567565254);(95.01330434,0.2728957765);(95.04968984,3.86605663);(107.0496898,9.244165303);(119.0496898,0.5816060406);(121.0289544,5.914741951);(123.0446045,1.429175462);(133.0289544,0.7153065921);(135.0446045,1.662791132);(137.023869,16.52741544);(137.0602545,2.281304515);(145.0289544,1.164017601);(149.023869,0.4441552655);(151.0395191,0.2681664946);(153.0551691,1.214702689);(163.0395191,1.951327948);(167.0344337,3.139432815);(179.0344337,2.670715104);(203.0344337,0.3555433161);(215.0708192,0.5360563778);(219.0657338,0.3811547544);(229.0500838,1.886355356);(231.0657338,2.144568775);(241.0500838,1.345863684);(243.0657338,4.863844757);(255.0657338,10.81643889);(257.0449984,0.5275592094);(273.0762985,21.83471189)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,0.7156640173);(55.01838972,0.7203425001);(56.99765427,0.9652524725);(65.03912516,2.125463214);(67.01838972,1.847604268);(69.03403978,3.079606856);(77.03912516,3.956165926);(79.01838972,4.108596227);(81.03403978,1.456936715);(91.01838972,1.73372753);(92.99765427,1.11650706);(93.03403978,7.192867508);(95.01330434,4.2292276);(95.04968984,3.837815242);(107.0496898,9.80220691);(111.0446045,4.139367817);(119.0496898,1.759697669);(121.0289544,12.41242637);(123.0446045,4.997806656);(133.0289544,3.774497771);(135.0446045,2.623312321);(137.023869,14.19656625);(145.0289544,0.6807023562);(149.023869,0.941785952);(153.0551691,0.7761755548);(215.0708192,0.9444128373);(229.0500838,0.8512861278);(231.0657338,1.407813966);(241.0500838,0.5912299039);(255.0657338,1.748507884);(257.0449984,1.266426523)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.1285521772);(67.01838972,0.0272835645);(93.03403978,3.497930608);(105.0340398,0.9036144203);(109.0289544,0.0943185679);(117.0340398,0.106050953);(119.0133043,2.337291786);(121.0289544,0.1447850214);(131.0133043,0.0611278979);(133.0289544,0.098201178);(135.008219,7.307234073);(135.0446045,2.683407609);(137.023869,0.7412510852);(139.0395191,0.0841389474);(149.023869,0.6056917292);(151.0395191,1.59357021);(165.0187836,0.1629824408);(177.0187836,1.028391918);(203.0344337,0.0606285049);(213.0551691,0.8887447282);(215.0708192,0.157493143);(217.0500838,0.0418416616);(227.0344337,0.0793713736);(229.0500838,0.2053114855);(239.0344337,0.2683538373);(241.0500838,0.9952415803);(243.0293483,0.0578353923);(245.0449984,0.293463067);(253.0500838,2.917733022);(255.0293483,0.0671090027);(271.0606485,72.36104902)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.5108525152);(41.00273965,0.1745718285);(93.03403978,6.980394561);(105.0340398,2.20807415);(109.0289544,0.5883148276);(117.0340398,0.7462451432);(119.0133043,2.285083264);(121.0289544,0.6604900167);(133.0289544,0.7614876178);(135.008219,18.11626329);(135.0446045,7.909556647);(137.023869,0.3948553533);(149.023869,2.326165642);(151.0395191,0.577571311);(161.023869,0.6452841925);(165.0187836,0.7000416593);(177.0187836,2.809583522);(203.0344337,0.2556750164);(213.0551691,5.810094037);(215.0708192,1.105264405);(217.0500838,0.1626375781);(227.0344337,0.9443627735);(229.0500838,1.437854069);(239.0344337,0.8906684336);(241.0136983,0.1894845389);(241.0500838,1.514950391);(243.0293483,0.391613462);(245.0449984,0.4909435733);(253.0500838,4.929395555);(255.0293483,0.4925337866);(271.0606485,32.98968684)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,1.290555803);(41.00273965,3.65040785);(51.0234751,0.7360344867);(63.0234751,0.9159464911);(65.00273965,1.882690764);(67.01838972,3.388710668);(69.03403978,0.6518749452);(77.00273965,1.627232762);(91.01838972,4.870494955);(92.99765427,1.815753138);(93.03403978,18.19383684);(105.0340398,5.541413673);(109.0289544,10.37630263);(117.0340398,1.754278525);(119.0133043,10.73871363);(121.0289544,2.153981495);(133.0289544,2.944138645);(135.008219,8.010728851);(135.0446045,4.689241228);(137.023869,0.6141430727);(149.023869,1.015930938);(161.023869,0.6587682148);(177.0187836,1.816773901);(203.0344337,0.5850661586);(213.0551691,1.82844159);(215.0708192,0.6210746342);(227.0344337,0.8488135985);(229.0500838,1.810468637);(239.0344337,1.531312293);(241.0500838,1.492573665);(253.0500838,1.944295909)

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

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Showing entry for Garbanzol