precursor

Showing entry for Petunidin 3-O-(6''-p-coumaroyl-glucoside)

Identification

PhytoHub ID
PHUB001658
Name
Petunidin 3-O-(6''-p-coumaroyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
625.558
Monoisotopic Mass
625.155182034
Chemical Formula
C31H29O14
IUPAC Name
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
InChI Key
KTFQEFWNLAUGAX-QINHOXNVSA-O
InChI Identifier
InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27+,28+,29-,31?/m1/s1
SMILES
COC1=CC(=CC(O)=C1O)C1=C(OC2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.25e-02 g/l
LogS (ALOGPS)
-4.19
LogP (ALOGPS)
2.75
Hydrogen Acceptors
13
Hydrogen Donors
8
Rotatable Bond Count
9
Polar Surface Area
228.96999999999997
Refractivity
164.26930000000002
Polarizability
60.88628152419801
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.6491103548953903
pKa (strongest acidic)
6.393929015361109
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
Flavonoid-3-O-glycosides
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboximidic acids", "Catechols", "Cinnamic acids", "Coumaric acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxycinnamic acids", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Secondary alcohols", "Styrenes", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboximidic acid", "Carboxylic acid derivative", "Catechol", "Cinnamic acid", "Cinnamic acid or derivatives", "Coumaric acid", "Coumaric acid or derivatives", "Ether", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxycinnamic acid", "Hydroxycinnamic acid or derivatives", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Secondary alcohol", "Styrene", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(105.0334912,2.56962462);(139.0389705,1.05592505);(147.0440559,3.951940965);(165.0546206,1.000901941);(297.0393644,3.068398716);(299.0550145,6.354530013);(301.0706646,5.928397235);(303.0863146,1.623556743);(313.034279,2.68916859);(315.0499291,6.68277502);(317.0655792,25.2500793);(319.0812292,2.708291254);(459.0921878,0.9614362784);(461.1078379,2.08335861);(463.123488,3.334783219);(479.1184026,0.8444200748);(607.1446173,6.002218302);(625.155182,4.293379963)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(105.0334912,3.40727695);(107.0491413,1.107894127);(119.0491413,1.554996332);(123.0440559,1.641347446);(129.0334912,1.152290932);(137.0233204,0.93006433);(139.0389705,2.564974161);(147.0440559,3.334813905);(287.0550145,3.678032237);(289.0706646,6.919095364);(291.0863146,2.352262155);(297.0393644,1.025836159);(299.0550145,3.14018857);(301.0706646,5.369706357);(303.0499291,2.134068216);(313.034279,1.167560673);(315.0499291,1.872576479);(317.0655792,24.21606371);(319.0812292,7.964356193);(595.1446173,0.8592959098);(597.1602674,1.130578181);(607.1446173,2.765100813)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(77.03857658,0.9050285368);(91.05422664,0.6392306939);(105.0334912,4.291609316);(119.0491413,0.9077254622);(121.0284058,3.729068002);(123.0440559,5.387373273);(137.0233204,4.949283092);(139.0389705,4.342263177);(147.0440559,1.489455573);(147.0651853,0.7214071186);(151.0389705,1.244861677);(167.0338851,0.5972318654);(227.0338851,1.082544051);(241.0495352,1.833483269);(243.0287997,2.826439863);(243.0651853,0.8726435663);(245.0444498,1.530346586);(257.0444498,4.470871321);(259.0600999,4.373002706);(275.0550145,0.5974096358);(285.0393644,0.9195774596);(287.0550145,1.85987357);(289.0706646,1.730475382);(297.0393644,1.097857517);(299.0550145,3.397254454);(301.0706646,1.439937829);(303.0499291,0.6832984222);(315.0499291,1.20365203);(317.0655792,7.5080299);(319.0812292,0.6712977424);(607.1446173,1.116614114)

Food Sources

No food source information available

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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