3'-Methoxycyanidin
Showing entry for 3'-Methoxycyanidin
Identification
- PhytoHub ID
- PHUB002694
- Name
- 3'-Methoxycyanidin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 301.273
- Monoisotopic Mass
- 301.070664559
- Chemical Formula
- C16H13O6
- IUPAC Name
- 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- XFDQJKDGGOEYPI-UHFFFAOYSA-O
- InChI Identifier
InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1
- SMILES
COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O
- Structure
Structure for 3'-Methoxycyanidin
Calculated Properties
- Solubility (ALOGPS)
- 2.38e-02 g/l
- LogS (ALOGPS)
- -4.15
- LogP (ALOGPS)
- 2.61
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 2
- Polar Surface Area
- 103.29
- Refractivity
- 88.59539999999998
- Polarizability
- 30.137943363322023
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.90136353188422
- pKa (strongest acidic)
- 6.0123365353908715
- 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 Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Anthocyanidins (parent and host metabolites)
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- O-methylated flavonoids
- Direct Parent Name
- 3'-O-methylated flavonoids
- 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", "Anisoles", "Anthocyanidins", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic cations", "Oxacyclic compounds", "Phenoxy compounds", "Polyols"]
- External Descriptor Annotations
- ["Anthocyanidins", "anthocyanidin cation"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-hydroxyflavonoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (120.020578,4.485322027);(121.0284026,3.158236934);(122.0362272,3.235189035);(123.0440518,3.328766741);(134.0362272,1.780535083);(135.0440518,1.571438869);(136.0154921,1.320478213);(148.0154921,3.452738466);(149.0233167,6.239675006);(150.0311413,5.29301829);(151.0389659,3.015119049);(152.0467905,1.606276516);(216.0417046,1.275285444);(228.0417046,1.375118715);(229.0495292,1.600390098);(230.0573538,1.503178421);(256.0366187,3.349845324);(257.0444433,2.55608138);(258.0522679,3.4449644);(259.0600925,1.404169202);(269.0444433,1.313250909);(270.0522679,5.73315146);(271.0600925,5.742730782);(272.0679171,6.977161691);(282.0522679,4.345491571);(283.0600925,2.731144071);(284.0315328,2.946166672);(285.0393574,3.898324414);(299.0550066,1.888913887);(300.0628312,7.968405141);(301.0662259,1.459432188) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (57.01550142,3.340336046);(71.03115062,1.336974696);(73.04679982,1.919028165);(113.0417139,2.799487573);(207.0471913,1.294725192);(211.0605026,1.017821824);(223.0784897,3.793372286);(265.0710659,0.9841964732);(307.1180135,2.143064254);(351.1262389,1.910916411);(359.1129276,1.209585416);(365.1055038,1.286603418);(365.1418881,1.365895317);(366.1497127,0.9066210822);(459.1473655,1.379266475);(475.1786639,0.8904840946);(501.1579288,3.80429686);(502.1599776,1.627314669);(515.173578,3.375340253);(516.175663,1.482621503);(516.1814026,4.451245375);(517.183489,1.955881666);(517.1892272,2.145800793);(518.1820359,0.9089626898);(518.1913151,0.9431889311);(543.1868893,1.783834932);(544.1887519,0.8942442355);(572.189628,1.236859012);(573.1974526,8.021281926);(574.199352,4.116307146);(575.1978976,2.178140928) | |
| LC-MS/MS | LC-ESI-QFT | positive | low | View Spectrum | (258.0532,1.1);(286.0476,25.46);(301.0708,100.0) | |
| LC-MS/MS | LC-ESI-IT | positive | low | View Spectrum | (189.0496,0.1);(203.1952,0.12);(230.016,0.59);(241.1213,0.17);(245.1239,0.21);(255.344,0.12);(257.1594,0.15);(258.1576,2.6);(268.0767,0.39);(269.1488,0.32);(273.1137,0.36);(286.0482,100.0);(301.1265,11.3) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.03403978,0.3813580376);(61.06533991,0.1599289077);(73.0289544,0.0558145629);(77.06025453,0.0772853159);(87.04460446,0.0872385547);(127.0759046,0.0503177208);(129.0915547,0.1797966873);(131.1072047,0.179643886);(187.097034,0.0864817511);(189.112684,0.0864817511);(201.112684,0.0407523536);(227.1283341,0.0943213437);(229.1439842,0.0943526187);(231.1596342,0.0921723053);(257.1388988,0.0843831545);(259.1545488,0.0843831545);(261.1701989,0.059337404);(271.1545488,0.1377919268);(273.1701989,0.1011273292);(275.185849,0.1011273292);(285.1701989,0.1040266468);(285.1701989,0.0960654501);(287.1494635,0.0701867285);(287.185849,0.1049946867);(287.185849,0.0960654501);(289.1651135,0.0701867285);(291.1807636,0.0701867285);(299.185849,3.56566358);(299.185849,0.1339010886);(301.1651135,1.023743795);(302.0790382,92.43088302) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (57.03403978,1.409917887);(59.04968984,1.486081609);(87.04460446,0.2578018925);(89.06025453,0.3623625115);(127.0759046,0.4559680744);(129.0915547,0.7519410864);(131.1072047,0.8097652928);(227.1283341,0.3685594436);(229.1439842,0.3767638436);(243.1596342,0.2467098949);(253.1439842,0.5962940694);(255.1596342,1.188794957);(257.1388988,0.3789081011);(257.1752843,0.5925008872);(259.1545488,0.3789081011);(261.1701989,0.3393116158);(267.1596342,1.386183811);(269.1752843,1.489745948);(271.1545488,1.351237729);(273.1701989,0.7136948427);(275.185849,0.7136948427);(281.1752843,0.2613034889);(283.1545488,0.42468315);(285.1701989,13.53414093);(285.1701989,0.4971985841);(287.185849,13.49702743);(287.185849,0.4971985841);(299.185849,11.87531523);(299.185849,0.2564692843);(301.1651135,4.657517852);(302.0790382,38.84399902) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (57.03403978,1.54846711);(69.03403978,4.862599789);(109.0653399,2.959442855);(111.0446045,1.663059274);(111.08099,3.297348286);(113.09664,4.049956579);(115.1122901,1.420112133);(123.0446045,7.248913028);(125.0602545,4.114233793);(127.0759046,4.856555351);(129.0915547,6.056878888);(131.1072047,5.215072528);(141.0915547,1.943751465);(143.0708192,1.609070167);(143.1072047,2.013478683);(145.0864693,1.880151251);(147.1021193,1.880151251);(225.1490695,1.838886631);(227.1283341,2.249803059);(227.1647196,2.097624412);(229.1439842,4.288320379);(231.1596342,3.599890287);(243.1596342,1.434401644);(271.1545488,2.718844255);(273.1701989,2.277439678);(275.185849,2.277439678);(281.1752843,3.494949335);(283.1545488,3.314007903);(299.185849,8.988861781);(299.185849,1.850749875);(301.1651135,2.949538651) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.065871641);(31.01838972,0.2920686991);(41.00273965,0.0809562812);(55.01838972,0.2115326662);(57.03403978,0.1785174825);(71.01330434,0.0570088318);(99.04460446,0.1148394595);(127.0759046,0.0295630394);(129.0915547,0.0472888157);(141.0551691,0.0494995463);(143.0708192,0.153559256);(145.0864693,0.153559256);(157.0864693,0.0346171193);(159.1021193,0.0352367003);(185.0813839,0.0469997827);(187.097034,0.0470004794);(199.097034,0.0419216438);(201.112684,0.0419216718);(203.1283341,0.0400296927);(269.1388988,0.1006639705);(271.1545488,0.0769959343);(273.1701989,0.0772498759);(283.1545488,0.0797649711);(283.1545488,0.1304833781);(285.1701989,0.0797649711);(285.1701989,0.1304853124);(289.1651135,0.0288369103);(297.1701989,2.013727779);(297.1701989,0.108326512);(299.1494635,1.367164298);(300.0633881,94.08454402) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1875844272);(17.00273965,0.1973627217);(31.01838972,0.340557267);(41.00273965,0.2645885754);(55.01838972,2.937835252);(57.03403978,0.6001149588);(85.0289544,0.2394693384);(99.04460446,0.2556514416);(111.0446045,0.3573270194);(185.0813839,0.3064677787);(187.097034,0.3071035375);(239.1283341,0.5100632387);(241.1439842,0.5087061496);(243.1596342,0.5093848034);(255.1232487,1.264598027);(257.1388988,1.264598027);(259.1545488,1.25960905);(269.1388988,0.9115719707);(271.1545488,0.8358347922);(273.1701989,0.8468912758);(283.1545488,0.6859662502);(283.1545488,0.5698367574);(285.1338134,0.4058368439);(285.1701989,0.6859662502);(285.1701989,0.5710188677);(287.1494635,0.4058368439);(289.1651135,0.4058368439);(297.1701989,4.632418609);(297.1701989,0.2002153791);(299.1494635,6.468440912);(300.0633881,71.06330679) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,4.238107532);(55.01838972,2.663375331);(57.03403978,3.616391925);(59.04968984,2.087386845);(67.01838972,2.242956986);(83.01330434,4.397895616);(85.0289544,1.080375718);(87.04460446,1.440306069);(99.04460446,2.343805352);(109.0289544,1.709445273);(111.0446045,1.892417206);(113.0602545,1.842532442);(115.0759046,1.375765662);(125.023869,23.46595372);(129.0551691,7.506464098);(131.0708192,7.450032275);(185.1177694,1.049315241);(187.1334195,1.049315241);(229.1439842,1.136561818);(239.1283341,1.22765786);(241.1439842,1.187510915);(243.1596342,1.720345416);(259.1545488,2.285004473);(269.1388988,3.931505417);(271.1545488,2.989487065);(273.1701989,5.189834977);(283.1545488,1.368194023);(285.1701989,1.368194023);(297.1701989,2.288812752);(299.1494635,2.211993859);(300.0633881,1.643054869) |
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