Cyanidin 3-O-diglucoside-5-O-glucoside
precursor
Showing entry for Cyanidin 3-O-diglucoside-5-O-glucoside
Identification
- PhytoHub ID
- PHUB000501
- Name
- Cyanidin 3-O-diglucoside-5-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 773.669
- Monoisotopic Mass
- 773.21348476
- Chemical Formula
- C33H41O21
- 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)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- LOXRHOFBKUTJEZ-KVGMNMRRSA-O
- InChI Identifier
InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27-,28+,30+,31-,32-,33+/m1/s1
- SMILES
OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)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-5-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 5.81e+00 g/l
- LogS (ALOGPS)
- -2.14
- LogP (ALOGPS)
- -0.63
- Hydrogen Acceptors
- 21
- Hydrogen Donors
- 14
- Rotatable Bond Count
- 10
- Polar Surface Area
- 351.74000000000007
- Refractivity
- 180.81520000000003
- Polarizability
- 73.0416140741236
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6786228441183995
- pKa (strongest acidic)
- 6.648190543120489
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
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-5-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidin-3-O-glycosides", "Anthocyanidins", "Benzene and substituted derivatives", "Catechols", "Disaccharides", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "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", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Anthocyanidin-5-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", "Phenolic glycoside", "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 | (43.01838972,1.406790784);(45.03403978,0.4367506304);(73.0289544,1.269732915);(85.0289544,0.6711734387);(103.0395191,1.721785599);(105.0551691,0.4748803523);(133.0500838,0.8766101383);(135.0657338,0.3750013991);(145.0500838,1.052422281);(147.0657338,0.7008652152);(163.0606485,6.878973442);(165.0762985,0.4897060805);(179.0555631,0.7979694868);(181.0712131,1.198693941);(295.1029072,1.255385063);(297.1185573,0.6531959736);(307.1029072,0.5601052636);(325.1134719,3.859074931);(343.1240366,1.112750493);(447.2230223,0.5066468586);(449.2386724,0.4814934527);(463.2179369,0.7516607136);(465.233587,0.7516607136);(609.2758457,1.191721956);(611.2914958,1.148779663);(625.2707604,1.524347237);(627.2864104,1.464009507);(753.3181045,0.5843226128);(771.3286692,17.55791424);(771.3286692,2.599800147);(774.2218584,45.64577547) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,3.549098115);(45.03403978,0.7855425406);(55.01838972,0.7146266533);(73.0289544,0.8078829177);(103.0395191,0.3530624636);(145.0500838,3.781338939);(147.0657338,2.111847006);(161.0449984,0.2867053951);(163.0606485,12.21051166);(165.0762985,3.710756916);(179.0555631,0.5664453364);(181.0712131,1.234673136);(295.1029072,0.3316291561);(297.1185573,0.2761291096);(307.1029072,1.316027624);(309.1185573,1.317561168);(313.1134719,0.3859084635);(325.1134719,3.423354549);(327.1291219,0.9382482604);(433.2073723,0.280237481);(435.2230223,0.280237481);(437.2386724,0.280237481);(607.2601957,0.2735680481);(609.2758457,0.6163208584);(611.2914958,0.3926031289);(753.3181045,0.8747610921);(753.3181045,26.8004719);(757.3130191,1.017945627);(759.3286692,1.017945627);(771.3286692,27.60931944);(774.2218584,2.455002424) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,12.22751717);(45.03403978,1.99533671);(47.04968984,1.024494057);(55.01838972,1.322326772);(57.03403978,1.032760296);(59.01330434,1.123840157);(73.0289544,1.682639474);(87.00821896,2.048325217);(89.02386902,1.576676184);(91.03951908,1.004157391);(101.023869,1.616119336);(103.0395191,2.351261065);(121.0500838,0.9884971154);(145.0500838,4.464088765);(147.0657338,5.156019223);(161.0449984,2.606233788);(163.0606485,27.18205744);(165.0762985,2.689400021);(179.0555631,2.360812396);(181.0712131,1.439132737);(309.1185573,1.28921042);(325.1134719,2.544390649);(607.2601957,3.207553508);(609.2758457,2.932972281);(611.2914958,2.235159415);(625.2707604,0.9975502932);(657.2969751,0.9704138416);(727.3024544,1.286022201);(753.3181045,1.259099253);(771.3286692,5.530678857);(771.3286692,1.855253968) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.8516347666);(59.01330434,1.339446769);(73.0289544,1.488102369);(85.0289544,0.5782847688);(89.02386902,3.04880933);(103.0395191,3.566608523);(105.0551691,0.6544213466);(119.0344337,0.5343370385);(133.0500838,2.4624087);(135.0657338,0.5467519032);(149.0449984,1.346694591);(161.0449984,2.828253998);(179.0555631,3.255967072);(219.0504777,1.775064165);(249.0610424,1.925346841);(251.0766924,1.279812544);(295.1029072,2.763581994);(297.1185573,1.127787846);(311.0978218,1.237586345);(313.1134719,0.6783818121);(323.0978218,1.201254662);(323.0978218,1.354918639);(339.0927364,0.6872690351);(341.1083865,5.644629568);(607.2601957,0.6965376586);(609.2758457,0.6965376586);(695.2762397,0.7547168251);(697.2918897,0.7547168251);(699.3075398,0.7547168251);(769.3130191,11.13379609);(772.2062083,43.03162349) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,1.013141567);(43.01838972,3.956840275);(45.03403978,1.805851995);(59.01330434,2.793016208);(71.01330434,1.047535242);(73.0289544,4.817107558);(89.02386902,1.186309652);(101.023869,1.014660623);(103.0395191,2.935569106);(105.0551691,0.8579870448);(131.0344337,1.582777904);(133.0500838,2.802262278);(145.0500838,0.9724627872);(149.0449984,0.8553300466);(161.0449984,10.02325441);(163.0606485,1.279646777);(177.039913,0.7311301931);(179.0555631,13.41700131);(221.0661278,1.052120674);(251.0766924,1.817503554);(293.0872571,1.006802127);(295.1029072,1.668281647);(323.0978218,1.733755537);(323.0978218,2.869227316);(341.1083865,4.689553401);(607.2601957,1.114691348);(609.2758457,1.114691348);(755.297369,1.868621937);(757.3130191,1.868621937);(769.3130191,11.99069345);(772.2062083,14.11355075) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,3.004376737);(43.01838972,13.6701871);(45.03403978,4.020443113);(55.01838972,1.109922751);(56.99765427,1.090764284);(59.01330434,7.261424755);(71.01330434,2.6940635);(73.0289544,3.766881318);(89.02386902,2.022085632);(103.0395191,1.421715413);(105.0551691,2.3840861);(131.0344337,2.445467277);(161.0449984,3.198486439);(163.0606485,2.347294087);(177.039913,3.211459684);(179.0555631,23.10836872);(191.0555631,1.345522299);(203.0555631,1.201231817);(219.0504777,1.869533732);(221.0661278,2.376049837);(249.0610424,1.782401057);(251.0766924,1.867114839);(297.1185573,1.547464637);(431.1917222,1.283061968);(433.2073723,1.283061968);(435.2230223,1.283061968);(623.2551103,1.334741839);(625.2707604,1.334741839);(665.265675,1.578328431);(667.281325,1.578328431);(669.2969751,1.578328431) |
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