Pedunculagin
precursor
Showing entry for Pedunculagin
Identification
- PhytoHub ID
- PHUB000739
- Name
- Pedunculagin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 782.572
- Monoisotopic Mass
- 782.096657857
- Chemical Formula
- C35H26O21
- IUPAC Name
- 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-20-methyl-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaene-4,17,25,38-tetrone
- InChI Key
- WZXIBMBWCQROBO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C35H26O21/c1-7-29-31(56-35(51)11-5-15(39)24(43)28(47)20(11)19-9(33(49)54-29)3-13(37)23(42)27(19)46)30-16(53-7)6-52-32(48)8-2-12(36)21(40)25(44)17(8)18-10(34(50)55-30)4-14(38)22(41)26(18)45/h2-5,7,16,29-31,36-47H,6H2,1H3
- SMILES
CC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12
- Structure
Structure for Pedunculagin
Calculated Properties
- Solubility (ALOGPS)
- 1.27e+00 g/l
- LogS (ALOGPS)
- -2.79
- LogP (ALOGPS)
- 2.87
- Hydrogen Acceptors
- 17
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 0
- Polar Surface Area
- 357.18999999999994
- Refractivity
- 180.52750000000003
- Polarizability
- 70.63833389071904
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -6.173381883333677
- pKa (strongest acidic)
- 6.856525495685655
- Number of Rings
- 7
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Ellagitannins
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Blackberry | Fruit, Berries | Publications | Show | |
| Common walnut | Nuts | Publications | Show | |
| Red raspberry | Fruit, Berries | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pedunculagin | Ellagic acid | human | Not Available | host metabolism | Not Available | Not Available | Not Available | C14H6O8 | 302.006267153 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|