Prebetanin
precursor
Showing entry for Prebetanin
Identification
- PhytoHub ID
- PHUB000422
- Name
- Prebetanin
- Systematic Name
- Not Available
- Synonyms
- betanidin 5-O-(6'-sulfate)-beta-glucoside
- CAS Number
- Not Available
- Average Mass
- 631.54
- Monoisotopic Mass
- 631.107580392
- Chemical Formula
- C24H27N2O16S
- IUPAC Name
- Not Available
- InChI Key
- OZXPZOHWSFDUDY-RYGANQNKSA-O
- InChI Identifier
InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/p+1/t12-,14+,17-,18-,19+,20-,24-/m1/s1
- SMILES
O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C(O)=O)[C@H](O)[C@H]1O
- Structure
Structure for Prebetanin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 8367
- Chemistry Dashboard
- DTXSID20422528
- MetaboLights
- MTBLC8367
- PeakForestCompound
- 000359
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Red beetroot | Vegetables, Root vegetables | 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