precursor

Showing entry for Delphinidin 3-O-sambubioside

Identification

PhytoHub ID
PHUB001623
Name
Delphinidin 3-O-sambubioside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
597.501
Monoisotopic Mass
597.145011274
Chemical Formula
C26H29O16
IUPAC Name
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
TWYYVOVDSNRIJM-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1
SMILES
OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.38e+00 g/l
LogS (ALOGPS)
-2.66
LogP (ALOGPS)
0.08
Hydrogen Acceptors
16
Hydrogen Donors
11
Rotatable Bond Count
6
Polar Surface Area
272.59
Refractivity
144.6892
Polarizability
56.39435726168077
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.672687980513539
pKa (strongest acidic)
6.366606855198211
Number of Rings
5
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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Delphinidin 3-O-sambubioside Delphinidin 3-O-sambubiosidehumanplasma, urineunchanged1h-3h<20 nmol/L<1%C26H29O16597.145011274 Publications
Back