precursor
Showing entry for Pelargonidin 3-O-glucoside
Identification
- PhytoHub ID
- PHUB000506
- Name
- Pelargonidin 3-O-glucoside
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 433.3854
- Monoisotopic Mass
- 433.113471892
- Chemical Formula
- C21H21O10
- IUPAC Name
- 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
- InChI Key
- ABVCUBUIXWJYSE-UNJWAJPSSA-O
- InChI Identifier
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m0/s1
- SMILES
OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.61e-01 g/l
- LogS (ALOGPS)
- -3.01
- LogP (ALOGPS)
- 1.13
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 4
- Polar Surface Area
- 173.20999999999998
- Refractivity
- 114.2766
- Polarizability
- 41.80490662500228
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810923799280262
- pKa (strongest acidic)
- 6.396818378835825
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Spectra
Record ID | Source | Description | View |
---|---|---|---|
PR040157 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H]- | View Spectra |
PR040158 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H+H2O]- | View Spectra |
PR040159 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-2H]- | View Spectra |
PR040160 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-2H+H2O]- | View Spectra |
PR040161 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M]+ | View Spectra |
PR040162 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M]+ | View Spectra |
PR100250 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100672 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Strawberry | Fruit, Berries | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Pelargonidin 3-O-glucoside | 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | C13H14O10 | 330.058696651 | Publications | ||
Pelargonidin 3-O-glucoside | 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | C13H14O10 | 330.058696651 | Publications | ||
Pelargonidin 3-O-glucoside | 4-(1-Carboxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | C13H14O9 | 314.063782031 | Publications | ||
Pelargonidin 3-O-glucoside | Pelargonidin glucuronide | human pig | urine | C22H21O11 | 461.4026627 | Publications | ||
Pelargonidin 3-O-glucoside | Pelargonidin sulfate | human | urine | C15H11O8S | 351.3121191 | Publications |