precursor
Showing entry for Cyanidin
Identification
- PhytoHub ID
- PHUB000483
- Name
- Cyanidin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 287.2442
- Monoisotopic Mass
- 287.055563084
- Chemical Formula
- C15H11O6
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium
- InChI Key
- VEVZSMAEJFVWIL-UHFFFAOYSA-O
- InChI Identifier
InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
- SMILES
OC1=CC2=[O+]C(=C(O)C=C2C(O)=C1)C1=CC=C(O)C(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.89e-02 g/l
- LogS (ALOGPS)
- -3.82
- LogP (ALOGPS)
- 1.85
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 1
- Polar Surface Area
- 114.29
- Refractivity
- 74.1603
- Polarizability
- 28.088202763192164
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.910543538519334
- pKa (strongest acidic)
- 6.469078880289808
External Links
- ChEBI
- 27843
- PubChem
- 128861
- Chemistry Dashboard
- DTXSID10157933
- KNApSAcK
- C00006614
- MetaboLights
- MTBLC27843
- Phenol-Explorer
- 19
- FooDB (Compounds)
- FDB002602
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Spectra
Record ID | Source | Description | View |
---|---|---|---|
PR040005 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, [M]+ | View Spectra |
PR040006 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M]+ | View Spectra |
PS039601 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
PS039602 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
PS039606 | ReSpect | N/A Spectrum - 60, [M+H]+ | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Apple | Fruit, Pomes | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Cyanidin | 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | C13H14O10 | 330.058696651 | Publications | ||
Cyanidin | 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | C13H14O10 | 330.058696651 | Publications | ||
Cyanidin | 4-(1-Carboxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | C13H14O9 | 314.063782031 | Publications |