precursor

Showing entry for Cyanidin 3-O-sambubiosyl 5-O-glucoside

Identification

PhytoHub ID
PHUB001608
Name
Cyanidin 3-O-sambubiosyl 5-O-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
743.643
Monoisotopic Mass
743.202920076
Chemical Formula
C32H39O20
IUPAC Name
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
InChI Key
OLBLWNPOURNBCY-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1
SMILES
OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.17e+00 g/l
LogS (ALOGPS)
-2.39
LogP (ALOGPS)
-0.56
Hydrogen Acceptors
20
Hydrogen Donors
13
Rotatable Bond Count
9
Polar Surface Area
331.51000000000005
Refractivity
174.85270000000014
Polarizability
70.81299188799906
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.672687980513539
pKa (strongest acidic)
6.648190551935247
Number of Rings
6
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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