Delphinidin 3-O-arabinoside
precursor
Showing entry for Delphinidin 3-O-arabinoside
Identification
- PhytoHub ID
- PHUB001617
- Name
- Delphinidin 3-O-arabinoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 435.36
- Monoisotopic Mass
- 435.092187852
- Chemical Formula
- C20H19O11
- IUPAC Name
- 5,7-dihydroxy-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- XZUBZVMZVWFBNE-RDOJZNBBSA-O
- InChI Identifier
InChI=1S/C20H18O11/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26)/p+1/t13-,17-,18+,20+/m0/s1
- SMILES
O[C@H]1CO[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O
- Structure
Structure for Delphinidin 3-O-arabinoside
Calculated Properties
- Solubility (ALOGPS)
- 5.66e-01 g/l
- LogS (ALOGPS)
- -2.92
- LogP (ALOGPS)
- 1.25
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 3
- Polar Surface Area
- 193.43999999999997
- Refractivity
- 112.2759
- Polarizability
- 41.45486443867293
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.5265985690834403
- pKa (strongest acidic)
- 6.3666130787505235
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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
- Flavonoid-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Pyrogallol derivative", "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 | (285.0393644,9.192970916);(287.0550145,8.807262617);(289.0706646,2.455514177);(301.034279,9.797648088);(303.0499291,32.55719626);(305.0655792,3.735767459);(417.0816232,6.890778731);(435.0921878,8.881803158) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (125.0233204,3.514897749);(133.0495352,2.973570359);(273.0393644,4.878020066);(275.0550145,11.01704786);(277.0706646,2.706592116);(285.0393644,4.708399797);(287.0550145,9.163836424);(301.034279,3.071058908);(303.0499291,28.56348529);(305.0655792,10.19799922) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02292652,0.7099079866);(69.0334912,0.7216173161);(71.01275576,0.7984458769);(73.02840582,1.400194628);(93.0334912,0.6800626494);(115.0389705,0.9138039245);(117.0546206,0.8453232771);(121.0284058,5.817966396);(123.0440559,9.288180282);(125.0233204,4.585601696);(133.0495352,0.813872879);(137.0233204,6.076471074);(139.0389705,1.994461847);(151.002585,1.098989409);(153.0182351,0.9907022873);(179.0338851,1.214425262);(217.0495352,1.497551697);(227.0338851,2.878813265);(229.0495352,1.548695631);(243.0287997,7.886426559);(245.0444498,6.557185011);(247.0600999,0.6591187968);(261.0393644,1.236471011);(273.0393644,1.351718436);(275.0550145,3.436684855);(285.0393644,5.5416541);(287.0550145,3.027333104);(301.034279,0.8411746671);(303.0499291,3.852602514);(343.0448437,0.6776284789);(375.0710585,0.8568082365) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Blueberry | Fruit, Berries | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Delphinidin 3-O-arabinoside | Delphinidin 3-O-arabinoside | human | plasma, urine | unchanged | 1h-3h | <20 nmol/L | <1% | C20H19O11 | 435.092187852 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Delphinidin 3-O-arabinoside | Delphinidin 3-O-arabinoside | Age | Not studied | |||
| Delphinidin 3-O-arabinoside | Delphinidin 3-O-arabinoside | Bmi | Not studied | |||
| Delphinidin 3-O-arabinoside | Delphinidin 3-O-arabinoside | Ethnicity | Not studied | |||
| Delphinidin 3-O-arabinoside | Delphinidin 3-O-arabinoside | Genotype | Not studied | |||
| Delphinidin 3-O-arabinoside | Delphinidin 3-O-arabinoside | Health_status | Not studied | |||
| Delphinidin 3-O-arabinoside | Delphinidin 3-O-arabinoside | Microbiota | Not studied | |||
| Delphinidin 3-O-arabinoside | Delphinidin 3-O-arabinoside | Sex | Not studied | |||
| Delphinidin 3-O-arabinoside | Delphinidin 3-O-arabinoside | Smoking | Not studied |