Pelargonidin
precursor
Showing entry for Pelargonidin
Identification
- PhytoHub ID
- PHUB000505
- Name
- Pelargonidin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 271.2448
- Monoisotopic Mass
- 271.060648462
- Chemical Formula
- C15H11O5
- IUPAC Name
- pelargonidin
- InChI Key
- XVFMGWDSJLBXDZ-UHFFFAOYSA-O
- InChI Identifier
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1
- SMILES
OC1=CC=C(C=C1)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.10e-02 g/l
- LogS (ALOGPS)
- -4.00
- LogP (ALOGPS)
- 2.94
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 1
- Polar Surface Area
- 94.06
- Refractivity
- 82.13220000000003
- Polarizability
- 27.170505777100004
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.580184858475961
- pKa (strongest acidic)
- 6.031686246556322
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| PS057901 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Strawberry | Fruit, Berries | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Pelargonidin | 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | C13H14O10 | 330.058696651 | Publications | ||
| Pelargonidin | 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | C13H14O10 | 330.058696651 | Publications | ||
| Pelargonidin | 4-(1-Carboxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | C13H14O9 | 314.063782031 | Publications |
Pelargonidin