Malvidin 3-O-(6''-caffeoyl-glucoside)
precursor
Showing entry for Malvidin 3-O-(6''-caffeoyl-glucoside)
Identification
- PhytoHub ID
- PHUB001629
- Name
- Malvidin 3-O-(6''-caffeoyl-glucoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 655.584
- Monoisotopic Mass
- 655.165746718
- Chemical Formula
- C32H31O15
- IUPAC Name
- 3-{[(3R,4S,5R,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- LIEHUFTYLLDHTI-FCOFYTSKSA-O
- InChI Identifier
InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32?/m1/s1
- SMILES
[H][C@]1(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
- Structure
Structure for Malvidin 3-O-(6''-caffeoyl-glucoside)
Calculated Properties
- Solubility (ALOGPS)
- 5.61e-02 g/l
- LogS (ALOGPS)
- -4.09
- LogP (ALOGPS)
- 3.31
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 10
- Polar Surface Area
- 238.19999999999996
- Refractivity
- 170.73250000000002
- Polarizability
- 63.637763867879926
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6491103548953903
- pKa (strongest acidic)
- 6.382279734884168
- Number of Rings
- 5
- 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
- Flavonoid 3-O-p-coumaroyl glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Anthocyanidin-3-O-glycosides", "Anthocyanidins", "Carbonyl compounds", "Catechols", "Cinnamic acid esters", "Coumaric acids and derivatives", "Dimethoxybenzenes", "Enoate esters", "Fatty acid esters", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Secondary alcohols", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Anisole", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Anthocyanin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "Dimethoxybenzene", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Flavonoid 3-o-6-p-coumaroyl-glycoside", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Hydroxyflavonoid", "M-dimethoxybenzene", "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", "Secondary alcohol", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (73.0289544,0.1989526737);(129.0915547,0.6794716204);(131.1072047,0.6786137138);(173.1177694,0.8704832111);(175.1334195,0.8635435269);(189.112684,0.3379719207);(191.1283341,0.3379719207);(215.1283341,0.1828979121);(217.1439842,0.1828979121);(219.1596342,0.1828979121);(279.1807636,0.1519195015);(329.1964136,0.705735472);(331.2120637,0.6843451735);(335.1705928,0.1724545469);(337.1862429,0.1825616645);(345.1913283,1.04937211);(347.2069783,1.049607082);(387.201893,0.2246212588);(389.217543,0.2246212588);(391.2331931,0.2298081359);(491.2492371,1.115862378);(493.2648871,1.129249428);(619.3329667,0.2451411613);(621.3486168,0.2210256589);(623.3642668,0.2447917529);(645.3486168,0.3185934135);(649.3435314,0.1841847226);(656.1741203,70.78461375);(663.3591814,15.38757628);(665.338446,0.4946025063);(665.338446,0.6836104264) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (57.03403978,1.33944337);(59.04968984,0.7603402081);(75.04460446,0.8777429994);(129.0915547,0.5501271997);(131.1072047,0.5502979347);(143.1072047,1.137409896);(145.1228548,1.137409896);(173.1177694,0.5699591405);(175.1334195,0.5593255529);(215.1283341,0.7334691238);(217.1439842,0.7334691238);(219.1596342,0.7334691238);(315.1807636,0.7968155136);(317.1964136,0.7197029305);(319.2120637,0.642537642);(345.1913283,0.5954994226);(347.2069783,0.5957159485);(605.3173166,0.5536654494);(607.3329667,0.5536654494);(631.3329667,3.005938867);(631.3329667,1.116201795);(633.3486168,4.178516651);(645.3486168,7.845217731);(647.3278813,0.730539435);(649.3435314,8.989269077);(651.3591814,7.757942786);(651.3591814,1.331805332);(656.1741203,15.43619679);(663.3591814,32.57116092);(665.338446,1.140318975);(665.338446,1.756825717) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,3.017725944);(109.0653399,1.641407277);(111.08099,2.476816043);(113.09664,2.573978827);(127.0759046,3.136286322);(129.0915547,4.404590449);(131.1072047,3.829007316);(143.1072047,2.401576548);(145.1228548,2.401576548);(147.0657338,6.697637131);(157.1228548,1.640634636);(163.0606485,3.414152284);(173.1177694,1.700492902);(189.112684,1.789018787);(191.1283341,1.789018787);(203.1283341,1.595612589);(205.1439842,1.595612589);(311.185849,1.941596026);(313.201499,1.941596026);(327.1807636,3.051136426);(329.1964136,4.9716513);(331.2120637,1.877516834);(373.1862429,1.599396459);(375.201893,1.599396459);(377.217543,1.599396459);(605.3173166,1.604963313);(607.3329667,1.604963313);(619.3329667,2.617566446);(623.3642668,1.813976383);(645.3486168,14.15508535);(663.3591814,13.51661422) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,1.007269601);(31.01838972,0.2586837114);(59.01330434,0.3028888734);(87.00821896,0.217538264);(89.02386902,1.036268206);(171.1021193,1.033518277);(173.1177694,1.038434647);(187.097034,0.67461046);(189.112684,0.67461046);(273.1338134,0.2734895421);(275.1494635,0.2734895421);(277.1651135,0.243885919);(385.1862429,0.331451988);(387.201893,0.331451988);(389.217543,0.331451988);(401.1811575,0.2556285473);(403.1968076,0.2556285473);(405.2124576,0.2556285473);(415.1968076,0.3808350051);(417.2124576,0.3808350051);(419.2281077,0.3808350051);(491.2492371,0.2187011772);(549.2547164,0.564979448);(551.2703664,0.5201184498);(553.2860165,0.5201184498);(647.3278813,0.3642649687);(649.3435314,0.3576685577);(654.1584703,78.58652444);(661.3435314,5.957489448);(661.3435314,1.250133562);(663.3227959,1.721567378) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.01747893);(56.99765427,1.024544496);(59.01330434,2.743306066);(85.0289544,1.096824239);(87.00821896,1.427020018);(89.02386902,2.129804878);(91.03951908,0.7700353702);(117.0551691,1.137481027);(171.1021193,1.611488789);(173.1177694,1.671200298);(187.097034,1.031029689);(189.112684,1.031029689);(299.1494635,1.658699886);(301.1651135,1.658699886);(303.1807636,1.658699886);(327.1807636,0.7570319504);(329.1964136,0.7570319504);(477.233587,0.7096430206);(489.233587,2.275245741);(491.2492371,2.19527436);(619.2965812,0.8624005804);(621.3122312,0.8624005804);(623.3278813,0.8624005804);(633.3122312,0.7152962079);(647.3278813,2.014583529);(649.3435314,0.9544399016);(649.3435314,1.468143377);(654.1584703,41.29699891);(661.3435314,10.11758328);(661.3435314,6.329291766);(663.3227959,6.154891118) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,3.175093602);(41.00273965,2.957980116);(43.01838972,5.537308583);(56.99765427,1.860325496);(57.03403978,2.813096059);(59.01330434,12.07514618);(59.04968984,2.371379846);(61.0289544,1.6146495);(83.01330434,2.063816768);(103.0395191,1.559126938);(127.0395191,11.43060792);(129.0551691,4.866425151);(131.0344337,2.228985704);(131.0708192,5.327712233);(141.0551691,2.096332297);(143.0708192,2.096332297);(145.0864693,2.096332297);(153.0551691,2.299349889);(187.097034,1.570430308);(189.112684,1.570430308);(299.1494635,2.34686537);(301.1651135,2.34686537);(303.1807636,2.34686537);(313.1651135,1.532632945);(315.1807636,3.225544982);(317.1964136,3.225544982);(603.3016666,2.729683891);(605.3173166,2.729683891);(607.3329667,2.729683891);(633.3122312,1.942496334);(663.3227959,3.233271479) |
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