PhytoHub: Showing entry for Malvin

Malvin

Identification

PhytoHub ID

PHUB001625

Name

Malvin

Systematic Name

Not Available

Synonyms

Malvidine-3,5-diglucoside

CAS Number

Not Available

Average Mass

655.581

Monoisotopic Mass

655.186876087

Chemical Formula

C₂₉H₃₅O₁₇

IUPAC Name

7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

InChI Key

CILLXFBAACIQNS-NFDWDPSSSA-O

InChI Identifier

InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19+,21-,22+,23?,24-,25-,26+,28-,29+/m1/s1

SMILES

[H]OC[C@H]1O[C@@H](OC2=CC(O[H])=CC3=[O+]C(=C(O[C@H]4O[C@@H](CO[H])[C@H](O[H])[C@@H](O[H])[C@@H]4O[H])C=C23)C2=CC(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C2)[C@H](O[H])C(O[H])[C@@H]1O[H]

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 9.20e-01 g/l
LogS (ALOGPS): -2.88
LogP (ALOGPS): -0.01
Hydrogen Acceptors: 17
Hydrogen Donors: 10
Rotatable Bond Count: 9
Polar Surface Area: 270.81999999999994
Refractivity: 159.34739999999994
Polarizability: 63.73492676818129
Formal Charge: 1
Physiological Charge: 0
pKa (strongest basic): -3.648395350416171
pKa (strongest acidic): 6.642099450990851
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: Anthocyanidin-5-O-glycosides
Alternative Parent Names: ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Anthocyanidin-3-O-glycosides", "Anthocyanidins", "Dimethoxybenzenes", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxyphenols", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "Secondary alcohols"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Anthocyanidin-5-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Dimethoxybenzene", "Ether", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "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	(163.0600999,2.174553736);(313.0706646,2.632491161);(315.0863146,3.851178492);(331.0812292,11.31359903);(475.123488,8.589980656);(477.139138,7.77693027);(491.1184026,6.471036447);(493.1340527,22.87817859);(495.1497027,2.72520946);(637.1763114,8.689162216);(655.1868761,3.42782727)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(163.0600999,4.56118648);(313.0706646,3.456038004);(315.0863146,3.752618279);(331.0812292,32.23315475);(373.0917939,1.41689175);(463.123488,1.281500757);(465.139138,3.020200852);(475.123488,4.369628645);(477.139138,9.181393222);(493.1340527,10.26461625);(495.1497027,4.140101889);(637.1763114,2.616090796)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784114,1.327702261);(73.02840582,0.733095783);(87.00767038,0.6581994192);(103.0389705,1.236718932);(121.0284058,5.539975856);(123.0440559,0.9451850124);(137.0233204,1.944066336);(145.0495352,0.7683211234);(153.0546206,1.481133092);(159.0287997,0.8080136296);(161.0444498,0.814655567);(163.0600999,6.875330303);(165.0757499,0.9797513337);(279.0499291,0.7338026236);(281.0655792,0.7530634488);(285.0968793,0.8060867624);(303.0863146,1.263294478);(313.0706646,3.295514775);(315.0863146,6.022881882);(329.0655792,1.891694912);(331.0812292,27.42820616);(373.0917939,1.223185975);(417.0816232,1.316724782);(419.0972732,0.6647171454);(475.123488,3.576655129);(477.139138,2.289121186);(493.1340527,0.9787368295);(563.139532,1.079319718);(567.1708321,0.6907219024);(579.1344466,0.7844114971);(637.1763114,0.8208869764)

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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Showing entry for Malvin