Vicine
precursor
Showing entry for Vicine
Identification
- PhytoHub ID
- PHUB000792
- Name
- Vicine
- Systematic Name
- Not Available
- Synonyms
- Divicine-beta-glucoside
- CAS Number
- 152-93-2
- Average Mass
- 304.259
- Monoisotopic Mass
- 304.101898871
- Chemical Formula
- C10H16N4O7
- IUPAC Name
- 2,6-diamino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydropyrimidin-4-one
- InChI Key
- KGNGTSCIQCLKEH-SYCVNHKBSA-N
- InChI Identifier
InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1
- SMILES
NC1=NC(N)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1
- Structure
Structure for Vicine
Calculated Properties
- Solubility (ALOGPS)
- 3.80e+01 g/l
- LogS (ALOGPS)
- -0.90
- LogP (ALOGPS)
- -2.31
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 3
- Polar Surface Area
- 192.88
- Refractivity
- 75.46519999999998
- Polarizability
- 27.254259853783573
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.0128961382348867
- pKa (strongest acidic)
- 7.568430681720982
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 91446
- ChEBI
- CHEBI:9976
- FooDB (Foods)
- FDB012329
- ChEBI
- 9976
- Chemistry Dashboard
- DTXSID80876124
- PeakForestCompound
- 000617
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Purines and pyrimidines
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Bitter Gourd | Vegetables, Gourds | Publications | Show | |
| Broad bean | Pulses and beans | Publications | Show |
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