precursor

Showing entry for Cyanidin 3-O-sophoroside

Identification

PhytoHub ID
PHUB001609
Name
Cyanidin 3-O-sophoroside
Systematic Name
Not Available
Synonyms
  • Cyanidin 3-glycosides; Disaccharides, 3-O-[β-D-Glucopyranosyl-(1→2)-β-D-glucopyranoside]
  • Cyanidin 3-sophoroside
CAS Number
Not Available
Average Mass
611.528
Monoisotopic Mass
611.160661338
Chemical Formula
C27H31O16
IUPAC Name
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
InChI Key
SXYMMDGPXYVCER-WGNLCONDSA-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-/m1/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
Similar Structures

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
272.59
Refractivity
148.67080000000004
Polarizability
57.63151959844153
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.64869226480195
pKa (strongest acidic)
6.388326655813533
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Anthocyanidin-3-O-glycosides
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Catechols", "Disaccharides", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
External Descriptor Annotations
["Anthocyanidins", "Anthocyanidins and anthocyanins", "anthocyanidin glycoside"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Disaccharide", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Secondary alcohol"]

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

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