Spinacetin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside
precursor

Showing entry for Spinacetin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside

Identification

PhytoHub ID
PHUB000723
Name
Spinacetin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
978.859
Monoisotopic Mass
978.26411711
Chemical Formula
C44H50O25
IUPAC Name
(2S,3S,4R,5R,6R)-2-{[(3R,4S,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI Key
OWEXXLIDPNHERV-LXEZMJNLSA-N
InChI Identifier
InChI=1S/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3/b9-5+/t25-,26?,29+,30+,33-,34+,38+,39+,40-,41+,42-,43-,44+/m1/s1
SMILES
COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2[C@@H](OCC3O[C@H](OC4=C(OC5=CC(O)=C(OC)C(O)=C5C4=O)C4=CC(OC)=C(O)C=C4)[C@@H](O[C@H]4OC[C@@](O)(CO)[C@@H]4O)[C@@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@H]2O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.22e+00 g/l
LogS (ALOGPS)
-2.90
LogP (ALOGPS)
1.07
Hydrogen Acceptors
24
Hydrogen Donors
12
Rotatable Bond Count
17
Polar Surface Area
378.43000000000006
Refractivity
227.31630000000007
Polarizability
93.8920996718567
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6858474311441003
pKa (strongest acidic)
6.902278288148518
Number of Rings
7
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
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid-3-O-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "6-O-methylated flavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Chromones", "Cinnamic acid esters", "Coumaric acids and derivatives", "Enoate esters", "Fatty acid esters", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Oligosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Styrenes", "Tertiary alcohols", "Tetrahydrofurans", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "6-methoxyflavonoid-skeleton", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromone", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "O-glycosyl compound", "Oligosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Styrene", "Tertiary alcohol", "Tetrahydrofuran", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
SpinachVegetables, Leaf vegetables 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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