PhytoHub: Showing entry for Isopeonidin 3-rutinoside

Isopeonidin 3-rutinoside

Identification

PhytoHub ID

PHUB001295

Name

Isopeonidin 3-rutinoside

Synonyms

4'-Methylcyanidin 3-rutinoside

CAS Number

Not Available

Average Mass

609.556

Monoisotopic Mass

609.181396783

Chemical Formula

C₂₈H₃₃O₁₅

IUPAC Name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

InChI Key

CLKYQBTVJZYKOK-JEHDHEKGSA-O

InChI Identifier

InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10?,19?,20-,21+,22-,23?,24?,25?,27+,28+/m1/s1

SMILES

[H]C1=C(O[C@H]2OC(CO[C@H]3OC(C)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(O)C2O)C(=[O+]C2=CC(O)=CC(O)=C12)C1=CC=C(OC)C(O)=C1

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 7.38e-01 g/l
LogS (ALOGPS): -2.94
LogP (ALOGPS): 0.79
Hydrogen Acceptors: 15
Hydrogen Donors: 9
Rotatable Bond Count: 7
Polar Surface Area: 241.35999999999996
Refractivity: 151.6094
Polarizability: 60.15556546667098
Formal Charge: 1
Physiological Charge: 0
pKa (strongest basic): -3.648686059572438
pKa (strongest acidic): 6.399039422873525

External Links

No external links

Precursor Taxonomy

Precursor	Family	Class	Sub-class
Cyanidin 3-O-rutinoside	Polyphenols	Flavonoids	Anthocyanins	Show Precursor

Spectra

No spectra information available

Food Sources

Precursor	Food Source	Food Source Group
Cyanidin 3-O-rutinoside	Blackberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-rutinoside	Olive, black	Fruit, Drupes	Publications	Show
Cyanidin 3-O-rutinoside	Strawberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-rutinoside	Sweet cherry	Fruit, Drupes	Publications	Show

Metabolism

	Precursor		Metabolite	Species	Biofluids	Formula	Monoisotopic mass
	Cyanidin 3-O-rutinoside		Isopeonidin 3-rutinoside	pig	urine	C₂₈H₃₃O₁₅	609.181396783	Publications

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Showing entry for Isopeonidin 3-rutinoside