precursor

Showing entry for Pelargonidin 3-O-(6''-succinyl-glucoside)

Identification

PhytoHub ID
PHUB001636
Name
Pelargonidin 3-O-(6''-succinyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
533.461
Monoisotopic Mass
533.128967285
Chemical Formula
C25H25O13
IUPAC Name
3-{[(2S,3R,4S,5R,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
UBUSYXLSGMWUJJ-WVXUANQFSA-O
InChI Identifier
InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-23,25,32-34H,5-6,10H2,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1
SMILES
[H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.49e-01 g/l
LogS (ALOGPS)
-3.36
LogP (ALOGPS)
1.72
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
9
Polar Surface Area
216.57999999999998
Refractivity
134.32140000000007
Polarizability
51.0009652941059
Formal Charge
1
Physiological Charge
-2
pKa (strongest basic)
-3.6491029757081344
pKa (strongest acidic)
3.661678289536958
Number of Rings
4
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", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Fatty acid esters", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Saccharolipids", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Fatty acid ester", "Fatty acyl", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Saccharolipid", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
StrawberryFruit, Berries PublicationsShow

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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