precursor

Showing entry for Cyanidin 3-O-diglucoside

Identification

PhytoHub ID
PHUB000500
Name
Cyanidin 3-O-diglucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
611.528
Monoisotopic Mass
611.160661338
Chemical Formula
C27H31O16
IUPAC Name
3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
InChI Key
SXYMMDGPXYVCER-YWXHFWPTSA-O
InChI Identifier
InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m0/s1
SMILES
OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.91e+00 g/l
LogS (ALOGPS)
-2.53
LogP (ALOGPS)
0.09
Hydrogen Acceptors
16
Hydrogen Donors
11
Rotatable Bond Count
7
Polar Surface Area
272.5899999999999
Refractivity
148.6708
Polarizability
58.138870065951785
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.6486922648019497
pKa (strongest acidic)
6.388326655813534
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra

Record IDSourceDescriptionView
PR100458MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100917MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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