precursor

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

Identification

PhytoHub ID
PHUB001650
Name
Peonidin 3-O-(6''-p-coumaroyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
609.559
Monoisotopic Mass
609.160267414
Chemical Formula
C31H29O13
IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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
MFHMTMFSFNMTFQ-WLBBWBLESA-O
InChI Identifier
InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27+,28+,29-,31?/m1/s1
SMILES
COC1=C(O)C=CC(=C1)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)
2.88e-02 g/l
LogS (ALOGPS)
-4.35
LogP (ALOGPS)
2.87
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
9
Polar Surface Area
208.73999999999998
Refractivity
162.28840000000002
Polarizability
59.97669929018991
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.6491103548953903
pKa (strongest acidic)
6.395094237888899
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", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboximidic acids", "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", "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", "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(105.0334912,2.645264452);(123.0440559,1.126240666);(147.0440559,4.069516747);(165.0546206,1.033916514);(283.0600999,6.685528888);(285.0757499,6.002093474);(287.0914,1.672054774);(297.0393644,2.787603769);(299.0550145,7.493871856);(301.0706646,26.72446514);(303.0863146,2.820025717);(443.0972732,0.9937350801);(445.1129233,2.156189836);(447.1285734,3.451574403);(463.123488,0.8727877962);(591.1497027,5.789663737);(609.1602674,4.513768703)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(105.0334912,3.364681008);(107.0491413,1.09382764);(119.0491413,1.554141422);(121.0284058,0.7745025834);(123.0440559,3.669316959);(129.0334912,1.138496692);(147.0440559,3.291631112);(269.0444498,0.7862266462);(271.0600999,3.787798769);(273.0757499,8.97345732);(275.0914,2.456747831);(283.0600999,3.187164628);(285.0757499,4.813472109);(287.0550145,2.030306333);(297.0393644,1.092282522);(299.0550145,1.968433675);(301.0706646,24.56770426);(303.0863146,7.769583538);(309.0968793,0.7965180025);(447.1285734,0.8279834254);(581.1653528,0.810805337);(591.1497027,1.989971061)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(77.03857658,0.9351669434);(91.05422664,0.7604409754);(105.0334912,4.434740097);(119.0491413,1.008970853);(121.0284058,4.276286834);(123.0440559,8.244308104);(135.0440559,1.760201359);(137.0233204,4.827123654);(139.0389705,1.788110122);(147.0440559,1.539158843);(147.0651853,0.745430738);(149.0233204,1.193928378);(151.0389705,0.837949065);(211.0389705,0.6536735752);(217.0495352,0.7469537878);(227.0338851,2.793627436);(229.0495352,2.365119791);(231.0651853,0.6553963246);(255.0287997,1.259487654);(259.0600999,2.191765315);(269.0444498,1.658358194);(271.0600999,2.333782009);(273.0757499,2.124761783);(283.0600999,4.313497416);(285.0393644,0.7005989804);(285.0757499,1.613364988);(297.0393644,0.9618744423);(299.0550145,1.604286244);(301.0706646,8.785210959);(303.0863146,0.7080510815);(591.1497027,0.786769287)

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

Back