Pelargonidin 3-O-(6''-succinyl-glucoside)
precursor
Showing entry for Pelargonidin 3-O-(6''-succinyl-glucoside)
Identification
- PhytoHub ID
- PHUB001636
- Name
- Pelargonidin 3-O-(6''-succinyl-glucoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 533.461
- Monoisotopic Mass
- 533.128967285
- Chemical Formula
- C25H25O13
- IUPAC Name
- 3-{[(2S,3R,4S,5R,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- UBUSYXLSGMWUJJ-WVXUANQFSA-O
- InChI Identifier
InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-23,25,32-34H,5-6,10H2,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1
- SMILES
[H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
- Structure
Structure for Pelargonidin 3-O-(6''-succinyl-glucoside)
Calculated Properties
- Solubility (ALOGPS)
- 2.49e-01 g/l
- LogS (ALOGPS)
- -3.36
- LogP (ALOGPS)
- 1.72
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 9
- Polar Surface Area
- 216.57999999999998
- Refractivity
- 134.32140000000007
- Polarizability
- 51.0009652941059
- Formal Charge
- 1
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6491029757081344
- pKa (strongest acidic)
- 3.661678289536958
- Number of Rings
- 4
- 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-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Fatty acid esters", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Saccharolipids", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Fatty acid ester", "Fatty acyl", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Saccharolipid", "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 | (19.01838972,0.2241277487);(43.01838972,0.3384652324);(57.03403978,0.2467127219);(61.0289544,1.44103937);(63.04460446,0.2328781197);(87.04460446,0.191967525);(103.0395191,0.701216397);(105.0551691,0.5424091809);(107.0708192,0.5133127548);(123.0657338,0.2263901567);(147.0657338,0.2880362272);(267.1079926,0.2430507947);(269.1752843,0.6247265788);(271.1909343,0.6198971374);(285.1701989,0.9426043536);(287.185849,0.9426043536);(327.1807636,0.1919541112);(329.1964136,0.1919541112);(331.2120637,0.1919541112);(431.2281077,1.014463587);(433.2437578,1.014463587);(477.233587,0.1710805616);(479.2492371,0.1710805616);(491.2492371,0.4792113742);(493.2648871,0.2945930893);(505.2648871,0.2436464227);(507.2805372,0.271265199);(517.2648871,2.467966408);(517.2648871,0.2124278353);(534.1373409,55.02259389);(535.2754518,29.7419065) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,2.927469444);(45.03403978,1.18722139);(57.03403978,2.141669143);(61.0289544,4.895853165);(73.0289544,1.176885475);(75.04460446,1.003181795);(119.0344337,0.5286782024);(129.0551691,0.5282215883);(147.0657338,0.5951702686);(151.097034,0.5115199658);(255.1596342,0.8841782785);(257.1752843,0.8301806338);(259.1909343,0.8039939343);(265.0923425,0.96864102);(269.1752843,0.4947046773);(285.1701989,0.6513079273);(287.185849,0.6513079273);(431.2281077,0.5529552105);(433.2437578,0.5529552105);(487.2543224,1.115248811);(489.2699725,1.233698812);(491.2492371,0.7068431563);(493.2648871,0.5982635852);(505.2648871,2.928902351);(507.2805372,3.24291361);(517.2648871,16.32785882);(521.2598018,1.273505514);(523.2754518,0.998662511);(534.1373409,13.62836833);(535.2754518,35.13356067);(537.2547164,0.9260785715) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,5.182582968);(57.03403978,2.874148894);(61.0289544,3.300910342);(69.03403978,2.184688684);(73.0289544,3.761105769);(87.04460446,1.545103001);(109.0653399,1.69979881);(111.08099,2.66008242);(113.09664,3.345081605);(117.0551691,2.595766388);(119.0344337,3.910662662);(123.0446045,2.028462551);(127.0759046,4.480244605);(129.0551691,1.491238748);(129.0915547,4.904951677);(131.1072047,3.964266211);(145.0500838,3.754154857);(145.0864693,1.467817071);(147.0657338,6.87322676);(147.1021193,1.467817071);(163.0606485,3.760632067);(249.0974279,1.729792974);(267.1596342,2.134509936);(269.1752843,4.113269877);(269.1752843,2.134509936);(271.1909343,3.389514417);(285.1701989,1.470220443);(287.185849,1.470220443);(491.2492371,1.826827327);(517.2648871,8.887227342);(535.2754518,5.591164144) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.2821373465);(59.01330434,2.035045046);(73.0289544,2.040348249);(89.02386902,0.9895367971);(101.023869,0.528049744);(103.0395191,0.5096476524);(105.0551691,0.5504359491);(117.0187836,0.7988941899);(119.0344337,0.7090584203);(121.0500838,0.3689766062);(145.0500838,0.3753898329);(191.0555631,0.2846602312);(205.0712131,0.4005925628);(207.0868632,0.2577637413);(209.1025133,0.2674634026);(235.0817778,0.8042560095);(251.0766924,0.4169806985);(281.0872571,0.2772736942);(325.1651135,0.3288321235);(327.1807636,0.3288321235);(329.1964136,0.3241018093);(343.1756782,0.2499959616);(345.1913283,0.2499959616);(355.1756782,0.3724435878);(357.1913283,0.3724435878);(359.2069783,0.3724435878);(503.2492371,0.4699963102);(505.2648871,0.4699963102);(532.1216908,75.9666972);(533.2598018,3.934792072);(533.2598018,4.66291919) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (44.99765427,1.175919309);(55.01838972,1.533957083);(56.99765427,1.043190916);(57.03403978,0.907625423);(59.01330434,4.58464613);(73.0289544,6.682635292);(75.04460446,2.026600721);(87.00821896,1.44504112);(89.02386902,2.044838313);(91.03951908,0.7903222075);(101.023869,1.897188774);(103.0395191,2.957605866);(105.0551691,0.7575464531);(117.0187836,4.05464738);(117.0551691,1.092815014);(119.0344337,1.746343536);(145.0500838,2.005766369);(147.0657338,1.147244101);(205.0712131,0.8728812361);(235.0817778,0.8274171785);(237.0974279,0.7737746166);(267.1596342,0.7573540579);(269.1752843,0.7573540579);(415.1968076,0.7327980611);(429.2124576,2.266030981);(431.2281077,2.067957399);(503.2492371,1.143204492);(505.2648871,1.143204492);(532.1216908,40.67890341);(533.2598018,4.21367379);(533.2598018,5.871512218) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,1.729403146);(29.00273965,1.528662759);(41.00273965,2.618003705);(43.01838972,6.782550297);(44.99765427,1.459969888);(55.01838972,2.883307253);(56.99765427,1.480017761);(57.03403978,1.58040607);(59.01330434,13.42090623);(61.0289544,2.153623431);(67.01838972,1.579874143);(71.01330434,1.903442499);(73.0289544,4.450595945);(85.0289544,2.832383956);(101.023869,2.302067019);(103.0395191,2.452848326);(109.0289544,1.345812366);(117.0187836,22.05127231);(125.023869,3.449924859);(127.0395191,1.509255065);(129.0551691,3.944920626);(131.0344337,1.926793174);(131.0708192,2.009063716);(133.0500838,1.506263481);(145.0500838,2.785495464);(147.0657338,1.4946585);(205.0712131,1.360735259);(241.1439842,1.262437935);(243.1596342,1.262437935);(257.1752843,1.476887118);(285.1701989,1.455979763) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Strawberry | Fruit, Berries | 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