Peonidin 3-O-(6''-acetyl-glucoside)
precursor
Showing entry for Peonidin 3-O-(6''-acetyl-glucoside)
Identification
- PhytoHub ID
- PHUB001645
- Name
- Peonidin 3-O-(6''-acetyl-glucoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 505.451
- Monoisotopic Mass
- 505.134052665
- Chemical Formula
- C24H25O12
- IUPAC Name
- 3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- MBSKDCPWFSMEFD-KQWJERSKSA-O
- InChI Identifier
InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20+,21+,22-,24-/m1/s1
- SMILES
COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2
- Structure
Structure for Peonidin 3-O-(6''-acetyl-glucoside)
Calculated Properties
- Solubility (ALOGPS)
- 2.75e-01 g/l
- LogS (ALOGPS)
- -3.29
- LogP (ALOGPS)
- 1.93
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 7
- Polar Surface Area
- 188.51
- Refractivity
- 129.89130000000003
- Polarizability
- 48.90764267717634
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6491028802268493
- pKa (strongest acidic)
- 6.395525210601677
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
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'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Anthocyanidins", "Carbonyl compounds", "Carboxylic acid esters", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Secondary alcohols"]
- 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", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Ether", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "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"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (61.02840582,1.878515256);(123.0440559,1.349562922);(283.0600999,7.661883929);(285.0757499,7.049255781);(287.0914,1.871937816);(297.0393644,3.388492125);(299.0550145,8.381955312);(301.0706646,29.00936906);(303.0863146,3.112379885);(443.0972732,1.521268369);(445.1129233,2.823696566);(487.123488,6.166493148);(505.1340527,6.326810496) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (121.0284058,0.9436630206);(123.0440559,4.292899948);(187.0600999,0.6321079272);(205.0706646,1.772461818);(269.0444498,0.9479372612);(271.0600999,5.002800392);(273.0757499,10.82149053);(275.0914,3.010358326);(283.0600999,3.795752651);(285.0757499,6.273762352);(287.0550145,2.480086757);(297.0393644,1.348239813);(299.0550145,2.125959454);(301.0706646,24.86324271);(303.0863146,7.922621688);(341.0655792,0.6530208015);(343.0812292,0.7870997706);(477.139138,0.8985166653);(487.123488,1.449329352) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784114,2.283229129);(57.0334912,0.8723299548);(61.02840582,1.149131929);(73.02840582,0.6758988135);(85.02840582,0.732192388);(121.0284058,4.778435648);(123.0440559,8.836508153);(135.0440559,1.93740531);(137.0233204,5.466061796);(139.0389705,2.000432098);(145.0495352,0.8777180518);(147.0651853,1.156027399);(149.0233204,1.411434649);(151.0389705,0.9305189693);(179.0338851,0.6779894007);(217.0495352,0.7373526902);(227.0338851,3.074945954);(229.0495352,2.649490032);(231.0651853,0.7242252498);(255.0287997,1.395820625);(257.0444498,0.8318611931);(259.0600999,2.617009701);(269.0444498,1.786341461);(271.0600999,2.863311378);(273.0757499,2.340686681);(283.0600999,4.659498484);(285.0393644,0.7699294212);(285.0757499,1.951339952);(297.0393644,1.035703737);(299.0550145,1.355441763);(301.0706646,6.166142008) |
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