precursor metabolite

Showing entry for Peonidin 3-sophoroside 5-glucoside

Identification

PhytoHub ID
PHUB002696
Name
Peonidin 3-sophoroside 5-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
787.696
Monoisotopic Mass
787.229134825
Chemical Formula
C34H43O21
IUPAC Name
Not Available
InChI Key
JRZVFIAPPQXNCE-HRTNZEMOSA-O
InChI Identifier
InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)39)30-18(7-13-15(49-30)5-12(38)6-16(13)50-32-28(46)25(43)22(40)19(8-35)52-32)51-34-31(27(45)24(42)21(10-37)54-34)55-33-29(47)26(44)23(41)20(9-36)53-33/h2-7,19-29,31-37,40-47H,8-10H2,1H3,(H-,38,39)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1
SMILES
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=[O+]C(=C(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C23)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.93e+00 g/l
LogS (ALOGPS)
-2.32
LogP (ALOGPS)
-0.65
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Flavonoid metabolites
Metabolite Sub-class
Anthocyanidins (parent and host metabolites)

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fs-0001906200-457334bf4799f78f46732017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-0004903000-781f67a1093d1c2a292d2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ik9-0425900000-d0e5c5208cf069097d472017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-016r-0101206900-161694084b3baa8ffa4d2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-0102509600-a12bf44a2a8af536015a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01r2-4920205100-d117625f30e86cb11c592021-09-22View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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