Didymin
precursor
Showing entry for Didymin
Identification
- PhytoHub ID
- PHUB000376
- Name
- Didymin
- Systematic Name
- Not Available
- Synonyms
- Isosakuranetin 7-rutinoside
- CAS Number
- Not Available
- Average Mass
- 594.566
- Monoisotopic Mass
- 594.194855775
- Chemical Formula
- C28H34O14
- IUPAC Name
- 5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
- InChI Key
- RMCRQBAILCLJGU-SMCKTMTRSA-N
- InChI Identifier
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17?,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
- SMILES
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
- Structure
Structure for Didymin
Calculated Properties
- Solubility (ALOGPS)
- 2.01e+00 g/l
- LogS (ALOGPS)
- -2.47
- LogP (ALOGPS)
- -0.11
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 7
- Polar Surface Area
- 214.05999999999997
- Refractivity
- 138.78610000000003
- Polarizability
- 59.15950024193853
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.612182351683661
- pKa (strongest acidic)
- 8.638830526896756
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-7-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "Acetals", "Aldehydes", "Alkyl aryl ethers", "Alkyl glycosides", "Anisoles", "Aryl alkyl ketones", "Chromones", "Disaccharides", "Fatty acyl glycosides of mono- and disaccharides", "Flavanones", "Hydrocarbon derivatives", "Methoxybenzenes", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["Flavanones"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aldehyde", "Alkyl aryl ether", "Alkyl glycoside", "Anisole", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Disaccharide", "Ether", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Flavan", "Flavanone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Methoxybenzene", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-IT | positive | low | View Spectrum | (287.1943,19.52167892);(431.0458,5.694044956);(432.9986,53.26515394);(448.8448,10.02982849);(472.9665,2.870991797);(541.0215,2.562053904);(559.1386,4.607435815);(576.9033,1.448812187) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.7945581172);(87.04460446,0.7145031279);(109.0653399,0.6835026746);(133.0653399,1.512686862);(135.08099,1.778657407);(145.0500838,0.5641857281);(147.0657338,3.095359009);(151.0759046,1.067530652);(153.0187836,1.365317501);(165.0762985,0.6046131801);(177.0762985,0.7141056514);(219.0868632,0.6482668537);(249.0974279,1.010154749);(255.0657338,0.7183951882);(269.0813839,10.75151804);(271.0606485,1.306766689);(271.097034,1.196401132);(287.0919486,27.15451487);(309.1185573,1.940104848);(327.1291219,0.5138009013);(413.1236426,0.6117060102);(431.1342073,1.275112055);(431.1342073,2.368659977);(433.1346012,1.368230268);(449.144772,2.248871887);(459.1138658,0.5233581122);(461.1295159,2.554664944);(559.1815514,0.9146203218);(563.1764661,0.8706956906);(577.1921161,16.13784066);(595.2026808,12.99129689) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (45.03403978,0.9399864377);(109.0653399,0.8612073419);(129.0551691,1.367169307);(133.0653399,1.200840156);(135.08099,2.056117307);(137.023869,6.202900718);(137.0602545,0.8150393056);(145.0500838,0.5706173878);(147.0657338,4.212449805);(153.0187836,3.794608546);(161.0602545,1.0396321);(163.0606485,1.807082675);(165.0762985,1.206106454);(255.0657338,1.704417277);(257.0813839,0.749194076);(269.0813839,17.16205996);(271.0606485,3.513348556);(271.097034,0.6394824054);(285.0762985,1.261207412);(287.0919486,34.42784272);(291.1079926,0.579229255);(299.0766924,0.9507018677);(309.1185573,1.347121851);(315.0716071,0.4982829788);(431.1342073,1.80633295);(431.1342073,0.978683247);(431.1342073,1.476570085);(449.144772,2.993152484);(461.1295159,0.5473252887);(577.1921161,2.453194254);(595.2026808,0.8380957893) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (45.03403978,1.969406601);(75.04460446,1.371176664);(87.04460446,1.073539429);(103.0547752,1.599982718);(109.0653399,1.384990172);(131.0708192,1.357589924);(133.0653399,5.185178932);(135.08099,4.479201511);(137.023869,3.870381482);(137.0602545,1.635569233);(145.0500838,1.659976715);(147.0657338,3.373078705);(151.0759046,3.016371134);(153.0187836,9.293454117);(155.0344337,2.788139124);(161.0449984,1.396542289);(161.0602545,1.067312817);(161.0813839,1.201316388);(163.0606485,5.686888758);(177.0551691,1.7591717);(241.0500838,1.566933066);(255.0657338,2.487318368);(269.0813839,8.63394351);(271.0606485,4.023346213);(271.0817778,2.532526797);(271.097034,1.61442725);(287.0766924,1.912079895);(287.0919486,15.43868204);(313.0923425,2.435817093);(533.1659014,1.483887332);(577.1921161,2.701770018) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,2.832161918);(57.03403978,1.117404777);(59.01330434,0.9794654122);(73.0289544,1.986251897);(87.00821896,2.628399421);(87.04460446,2.067218288);(89.02386902,1.087188293);(101.023869,1.026678829);(107.0496898,1.422800035);(117.0551691,1.267998999);(145.0500838,4.376356714);(163.0606485,6.90859972);(219.0868632,0.7954055793);(235.0817778,1.44908718);(249.0974279,2.105184182);(267.0657338,3.174329487);(269.0449984,1.959865321);(279.1079926,1.768398195);(285.0762985,17.91197907);(295.1029072,1.034577812);(307.1029072,0.9769086147);(325.1134719,0.8461948435);(327.0868632,1.309034094);(429.1185573,0.8828393659);(429.1185573,1.324177811);(431.1189512,1.86281996);(447.1291219,5.081891366);(489.1396866,1.150276901);(505.1346012,1.334658482);(575.1764661,6.698218507);(593.1870307,20.63362892) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.849336515);(59.01330434,2.039169745);(71.01330434,0.8645500037);(73.0289544,1.282773456);(87.00821896,1.318036401);(87.04460446,1.110969721);(89.02386902,4.388350576);(107.0496898,1.014945342);(133.0500838,1.023430143);(145.0500838,10.64238953);(151.0031336,0.9034114814);(161.0449984,1.122337761);(163.0606485,9.545788904);(253.0500838,2.467521577);(255.0657338,1.616608763);(267.0657338,2.363739637);(269.0449984,10.63348863);(279.1079926,0.9564091301);(285.0762985,24.20757692);(297.0762985,0.9910774674);(307.1029072,1.504403792);(325.1134719,1.197142658);(327.0868632,1.090395392);(343.0817778,0.8161919438);(429.1185573,1.278533414);(431.0978218,0.9437019052);(431.1189512,1.068071606);(447.1291219,1.524497735);(575.1764661,5.991088113);(577.1557306,1.120294346);(593.1870307,2.123767396) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.143497627);(43.01838972,3.1295508);(55.01838972,1.711941445);(56.99765427,0.7339624766);(57.03403978,1.733874723);(59.01330434,2.634573839);(73.0289544,2.013250167);(85.0289544,1.082449372);(103.0395191,0.7596496184);(107.0496898,2.729220623);(131.0496898,1.56034136);(133.0653399,2.952819475);(145.0500838,2.74857251);(149.023869,1.426572899);(149.0602545,1.069182523);(151.0031336,1.053538178);(163.0606485,8.12440711);(177.0187836,0.8561755258);(187.0606485,0.7992585547);(205.0712131,0.7368249689);(215.0708192,2.76897135);(243.0657338,2.299557482);(253.0500838,3.355374355);(255.0657338,1.538233045);(267.0657338,1.522069378);(267.0657338,1.304106627);(269.0449984,16.3675862);(283.0606485,1.636724627);(285.0762985,28.79577404);(355.0817778,0.6713554022);(503.1553367,0.7405836953) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Orange juice | Beverages, Non-alcoholic | 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