Cyanidin 3-O-diglucoside
precursor
Showing entry for Cyanidin 3-O-diglucoside
Identification
- PhytoHub ID
- PHUB000500
- Name
- Cyanidin 3-O-diglucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 611.528
- Monoisotopic Mass
- 611.160661338
- Chemical Formula
- C27H31O16
- IUPAC Name
- 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
- InChI Key
- SXYMMDGPXYVCER-YWXHFWPTSA-O
- InChI Identifier
InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m0/s1
- SMILES
OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Cyanidin 3-O-diglucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.91e+00 g/l
- LogS (ALOGPS)
- -2.53
- LogP (ALOGPS)
- 0.09
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 7
- Polar Surface Area
- 272.5899999999999
- Refractivity
- 148.6708
- Polarizability
- 58.13886997801959
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.64869226480195
- pKa (strongest acidic)
- 6.388326655813534
- 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
- Anthocyanins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Anthocyanidin-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Catechols", "Disaccharides", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "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", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Disaccharide", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,1.413417511);(45.03403978,0.4864185925);(73.0289544,1.322589382);(75.04460446,0.3766778911);(85.0289544,0.6236065428);(103.0395191,1.773988822);(105.0551691,0.4920448217);(133.0500838,0.7832838134);(135.0657338,0.4280545874);(145.0500838,1.006549405);(147.0657338,0.6152572413);(161.0449984,0.328903777);(163.0606485,9.230375733);(165.0762985,0.4837972);(179.0555631,0.7127035344);(181.0712131,6.758745151);(285.1701989,0.5191691973);(287.185849,0.5191691973);(295.1029072,1.074357479);(297.1185573,0.5365819446);(301.1651135,0.810476419);(303.1807636,0.810476419);(307.1029072,0.603422893);(325.1134719,3.937718358);(343.1240366,1.066192904);(447.2230223,0.7549209161);(449.2386724,0.750741874);(463.2179369,0.7593032207);(465.233587,0.7593032207);(609.2758457,13.6501484);(612.1690349,46.61160355) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,4.114327365);(45.03403978,1.598120308);(55.01838972,0.8203500507);(57.03403978,0.430796401);(59.04968984,0.4534471386);(73.0289544,1.165429569);(75.04460446,0.650680611);(89.06025453,0.42738956);(103.0395191,0.457201654);(145.0500838,4.467369551);(147.0657338,1.932984563);(161.0449984,0.6790184718);(163.0606485,13.16222335);(165.0762985,4.682215035);(179.0555631,0.5240687313);(181.0712131,1.783102722);(277.0923425,0.709564434);(279.1079926,0.5291719397);(301.1651135,0.4468360521);(303.1807636,0.4468360521);(307.1029072,1.86499969);(309.1185573,2.026952139);(313.1134719,0.5208442365);(325.1134719,2.800355328);(327.1291219,1.650957396);(591.2652811,10.62321764);(591.2652811,10.31186062);(595.2601957,1.373877909);(597.2758457,1.373877909);(609.2758457,23.98190734);(612.1690349,3.990016235) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,12.96543283);(45.03403978,3.20294686);(55.01838972,1.466616984);(57.03403978,1.266626214);(59.01330434,2.135141729);(69.03403978,1.39544644);(73.0289544,2.745106604);(87.00821896,2.026033982);(89.02386902,2.234960305);(91.03951908,1.368763024);(101.023869,1.844706921);(103.0395191,3.230797069);(119.0344337,1.628288958);(127.0759046,1.430431072);(129.0915547,1.693946389);(145.0500838,4.352306892);(147.0657338,5.144653768);(161.0449984,3.722404279);(163.0606485,21.18513722);(165.0762985,3.501322054);(179.0555631,1.91543208);(181.0712131,1.318432098);(285.1701989,1.337884642);(287.185849,1.337884642);(301.1651135,2.550327752);(303.1807636,2.550327752);(309.1185573,2.082671786);(569.2809311,1.214814515);(591.2652811,1.60113118);(591.2652811,2.26852133);(609.2758457,3.281502629) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.762615478);(45.03403978,0.4643497776);(56.99765427,3.326572678);(59.01330434,1.273649957);(73.0289544,1.440040498);(87.00821896,2.89962921);(89.02386902,3.165730125);(103.0395191,3.13513375);(105.0551691,0.5985016042);(119.0344337,0.5267224378);(133.0500838,2.3759119);(135.0657338,0.5400874336);(149.0449984,1.172020908);(161.0449984,4.745872734);(177.039913,0.7966024706);(179.0555631,12.48946241);(219.0504777,1.510520405);(249.0610424,1.642127144);(251.0766924,1.126231207);(295.1029072,2.496289298);(297.1185573,0.8177580675);(311.0978218,1.063043716);(313.1134719,0.5960304699);(323.0978218,1.022068083);(323.0978218,1.156886124);(339.0927364,0.5340862681);(341.1083865,4.715632067);(445.2073723,0.6119823093);(447.2230223,0.6119823093);(607.2601957,6.617742312);(610.1533849,35.76471685) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.7797692184);(43.01838972,2.976710731);(45.03403978,1.391549601);(59.01330434,3.16428422);(71.01330434,0.7726259718);(73.0289544,3.824289015);(75.00821896,1.536673931);(87.00821896,1.168794153);(89.02386902,1.392847504);(101.023869,0.7590757742);(103.0395191,1.736796648);(105.0551691,0.8916138334);(131.0344337,1.28638435);(133.0500838,3.301860251);(147.0293483,1.166658718);(149.0449984,3.019635464);(161.0449984,20.29330076);(163.0606485,1.025603129);(177.039913,2.002484172);(179.0555631,23.72273135);(221.0661278,0.927694447);(251.0766924,1.205222077);(295.1029072,1.046189036);(323.0978218,1.162310952);(323.0978218,1.71760438);(341.1083865,2.627110615);(445.2073723,0.7409952479);(447.2230223,0.7409952479);(593.2445456,0.8281156203);(607.2601957,5.404166331);(610.1533849,7.385907247) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,0.9727110896);(41.00273965,3.189998038);(43.01838972,10.92652673);(45.03403978,3.30595701);(56.99765427,1.826485399);(59.01330434,4.922841895);(71.01330434,2.403763895);(73.0289544,5.597599623);(75.04460446,0.5859804416);(87.00821896,1.299678898);(89.02386902,6.897874907);(91.03951908,1.548210889);(101.023869,2.76176621);(103.0031336,0.6825232218);(103.0395191,5.340421099);(105.0551691,2.205803875);(119.0344337,1.819374916);(131.0344337,1.719187141);(133.0500838,2.34152406);(135.0657338,0.6075203646);(147.0293483,6.330682055);(149.0449984,2.977808483);(161.0449984,10.40549484);(163.0606485,1.16090586);(177.039913,1.362180366);(179.0555631,12.34734221);(191.0555631,0.6022135826);(219.0504777,0.7687386753);(221.0661278,1.482263404);(249.0610424,0.7877341303);(251.0766924,0.8188866917) |
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