Ascorbigen
precursor
Showing entry for Ascorbigen
Identification
- PhytoHub ID
- PHUB002595
- Name
- Ascorbigen
- Systematic Name
- Not Available
- Synonyms
- (3S,3aR,6S,6aS)-3,6,6a-trihydroxy-6-(1H-indol-3-ylmethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
- CAS Number
- 8075-98-7
- Average Mass
- 305.286
- Monoisotopic Mass
- 305.089937207
- Chemical Formula
- C15H15NO6
- IUPAC Name
- (3aS,6S,6aR)-3,3a,6-trihydroxy-3-[(1H-indol-3-yl)methyl]-hexahydrofuro[3,2-b]furan-2-one
- InChI Key
- OMSJCIOTCFHSIT-KNUOEEMSSA-N
- InChI Identifier
InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1
- SMILES
[H][C@]12OC(=O)C(O)(CC3=CNC4=CC=CC=C34)[C@@]1(O)OC[C@@H]2O
- Structure
Structure for Ascorbigen
Calculated Properties
- Solubility (ALOGPS)
- 7.79e+00 g/l
- LogS (ALOGPS)
- -1.59
- LogP (ALOGPS)
- 0.49
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 2
- Polar Surface Area
- 112.01
- Refractivity
- 73.15480000000001
- Polarizability
- 29.233209181518788
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.57983291781895
- pKa (strongest acidic)
- 9.645034586919447
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 64944
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Miscellaneous N-containing compounds
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Glucosinolate and isothiocyanate metabolites
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Broccoli glucosinolates | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
| Kale and daikon radish glucosinolates | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
| Indole-3-carbinol | N-containing compounds | Miscellaneous N-containing compounds | Miscellaneous N-containing compounds | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Indole-3-carbinol | Broccoli | Vegetables, Cabbages | Publications | Show | |
| Indole-3-carbinol | Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Indole-3-carbinol | Common cabbage | Vegetables, Cabbages | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Broccoli glucosinolates | Ascorbigen | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C15H15NO6 | 305.089937207 | Detailed Intervention Studies | |||
| Kale and daikon radish glucosinolates | Ascorbigen | human | urine | Not Available | Not Available | Not Available | Not Available | C15H15NO6 | 305.089937207 | Detailed Intervention Studies | |||
| Indole-3-carbinol | Ascorbigen | human | urine | Not Available | Not Available | Not Available | Not Available | C15H15NO6 | 305.089937207 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|