precursor

Showing entry for Delphinidin 3-O-feruloyl-glucoside

Identification

PhytoHub ID
PHUB001618
Name
Delphinidin 3-O-feruloyl-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
641.557
Monoisotopic Mass
641.150096654
Chemical Formula
C31H29O15
IUPAC Name
5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
RHRFAOKZIDUVQO-VEZAKBLNSA-O
InChI Identifier
InChI=1S/C31H28O15/c1-42-22-6-13(2-4-17(22)33)3-5-25(37)43-12-24-27(39)28(40)29(41)31(46-24)45-23-11-16-18(34)9-15(32)10-21(16)44-30(23)14-7-19(35)26(38)20(36)8-14/h2-11,24,27-29,31,39-41H,12H2,1H3,(H5-,32,33,34,35,36,37,38)/p+1/t24-,27-,28+,29-,31-/m1/s1
SMILES
[H][C@]1(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.89e-02 g/l
LogS (ALOGPS)
-3.93
LogP (ALOGPS)
2.70
Hydrogen Acceptors
14
Hydrogen Donors
9
Rotatable Bond Count
9
Polar Surface Area
249.19999999999996
Refractivity
166.25020000000004
Polarizability
61.99407847997836
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.6789696957946796
pKa (strongest acidic)
6.366472914432297
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-6-p-coumaroyl 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", "Alkyl aryl ethers", "Anisoles", "Anthocyanidin-3-O-glycosides", "Anthocyanidins", "Carbonyl compounds", "Cinnamic acid esters", "Coumaric acids and derivatives", "Enoate esters", "Fatty acid esters", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols", "Styrenes"]
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", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Anisole", "Anthocyanidin", "Anthocyanidin 3-o-6-p-coumaroyl-glycoside", "Anthocyanidin-3-o-glycoside", "Anthocyanin", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Pyrogallol derivative", "Secondary alcohol", "Styrene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(129.0915547,0.2012688731);(131.1072047,0.198920623);(143.1072047,0.6078016086);(145.1228548,0.6074273708);(187.1334195,0.8620768059);(189.1490695,0.8551473193);(203.1283341,0.2935369067);(205.1439842,0.2935369067);(229.1439842,0.1827928971);(231.1596342,0.1827928971);(233.1752843,0.1827928971);(289.1651135,0.1867754619);(291.1807636,0.1864888864);(301.1651135,0.7190475777);(303.1807636,0.6936617792);(317.1600281,1.051242465);(319.1756782,1.049907633);(359.1705928,0.2244969311);(361.1862429,0.2244969311);(363.201893,0.2296761863);(463.2179369,1.112432119);(465.233587,1.128740463);(605.3173166,0.2298219343);(607.3329667,0.2298219343);(609.3486168,0.2298219343);(631.3329667,0.3823743625);(635.3278813,0.2671772698);(637.3435314,0.190192486);(642.1584703,70.82184145);(649.3435314,15.27810311);(651.3227959,1.095783982)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(61.0289544,0.7933943723);(143.1072047,0.5197537643);(145.1228548,0.5164040483);(157.1228548,1.223402418);(159.1385048,1.223402418);(187.1334195,0.6135474349);(189.1490695,0.6021723352);(229.1439842,0.7988467367);(231.1596342,0.7988467367);(233.1752843,0.7988467367);(287.1494635,0.6753279237);(289.1651135,0.8578921346);(291.1807636,0.8204087087);(301.1651135,0.6550573739);(303.1807636,0.5257668863);(317.1600281,0.7410914801);(319.1756782,0.7335171567);(463.2179369,0.5535565967);(465.233587,0.5628883056);(579.3016666,0.5125049926);(617.3173166,1.878632368);(617.3173166,0.5563597401);(619.3329667,1.878632368);(619.3329667,0.5563597401);(631.3329667,9.402380322);(633.3122312,0.8165077281);(635.3278813,6.346441213);(637.3435314,6.364704745);(642.1584703,17.63658763);(649.3435314,36.96317344);(651.3227959,3.073592147)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,3.081807828);(109.0653399,1.706599011);(111.08099,1.722449614);(113.09664,1.813320332);(127.0759046,3.715682548);(129.0915547,4.314189327);(131.1072047,2.972436345);(143.1072047,2.413464897);(145.1228548,1.705455155);(147.0657338,6.903406849);(157.1228548,1.805893162);(159.1385048,1.805893162);(163.0606485,3.521186791);(171.1385048,1.705795684);(217.1439842,1.659391298);(219.1596342,1.659391298);(283.1545488,2.02956501);(285.1701989,2.383521695);(299.1494635,4.557681031);(301.1651135,6.846171389);(303.1807636,2.750088408);(319.1756782,1.668122933);(345.1549428,1.663326414);(347.1705928,1.663326414);(349.1862429,1.663326414);(605.3173166,1.719077142);(607.3329667,1.719077142);(609.3486168,1.719077142);(631.3329667,13.76574384);(649.3435314,11.58576856);(651.3227959,1.759763163)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,1.010536919);(31.01838972,0.2595228134);(55.01838972,0.2556343942);(59.01330434,0.3584545632);(89.02386902,1.039041589);(185.1177694,1.036863586);(187.1334195,1.041799442);(201.112684,0.6668401026);(203.1283341,0.6668401026);(287.1494635,0.2518624752);(289.1651135,0.2518624752);(291.1807636,0.2446557117);(357.1549428,0.3325236803);(359.1705928,0.3325236803);(361.1862429,0.3325200878);(373.1498574,0.2564577392);(375.1655074,0.2564577392);(377.1811575,0.2564577392);(387.1655074,0.3820703338);(389.1811575,0.3820703338);(391.1968076,0.3820703338);(535.2390663,0.5218055775);(537.2547164,0.5218055775);(539.2703664,0.5218055775);(633.3122312,0.2762972724);(635.3278813,0.4886582693);(640.1428202,78.77605236);(647.3278813,0.3595170486);(647.3278813,6.871468907);(649.3071459,0.424456751);(649.3071459,1.241066822)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(43.01838972,1.0375401);(56.99765427,1.044881255);(59.01330434,2.81600139);(71.01330434,0.8835726117);(87.00821896,1.457994869);(89.02386902,2.162406854);(91.03951908,0.7863914299);(117.0551691,1.049380184);(185.1177694,1.646212029);(187.1334195,1.706931928);(201.112684,1.025317571);(203.1283341,1.025317571);(271.1181633,1.650842307);(273.1338134,1.735733993);(275.1494635,1.735733993);(299.1494635,0.7731118088);(301.1651135,0.7731118088);(447.1866368,0.7261465075);(461.2022869,2.233346614);(463.2179369,2.125351991);(619.2965812,0.9918799122);(621.3122312,0.7381192949);(623.3278813,0.7381192949);(633.3122312,1.101080472);(633.3122312,0.7993387324);(635.3278813,1.900419204);(640.1428202,42.48104226);(647.3278813,4.771902264);(647.3278813,12.02529873);(649.3071459,1.383546917);(649.3071459,4.673926101)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(29.00273965,2.997693754);(41.00273965,2.953499181);(43.01838972,5.386780152);(56.99765427,1.756613844);(57.03403978,2.706186024);(59.01330434,12.5769449);(59.04968984,2.436629351);(61.0289544,1.412047054);(83.01330434,2.087599986);(103.0395191,1.65887478);(125.023869,4.566526396);(127.0395191,11.82628094);(129.0551691,5.218568653);(131.0344337,2.104898545);(131.0708192,5.927661013);(133.0500838,1.509961793);(141.0551691,1.979205347);(143.0708192,1.979205347);(145.0864693,1.979205347);(157.0500838,1.794284853);(273.1338134,2.749212731);(275.1494635,2.749212731);(285.1338134,1.446658314);(287.1494635,3.404482719);(289.1651135,3.404482719);(589.2860165,1.432303732);(593.3173166,1.432303732);(619.2965812,3.584255553);(621.3122312,1.757545974);(623.3278813,1.757545974);(647.3278813,1.423328555)

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

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