Gomphrenin I
precursor
Showing entry for Gomphrenin I
Identification
- PhytoHub ID
- PHUB000429
- Name
- Gomphrenin I
- Systematic Name
- Not Available
- Synonyms
- betanidin 6-O-beta-glucoside
- CAS Number
- 17008-59-2
- Average Mass
- 550.473
- Monoisotopic Mass
- 550.143488905
- Chemical Formula
- C24H26N2O13
- IUPAC Name
- (1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate
- InChI Key
- YUDKHXMQDKVDGU-FMOSSLLZSA-N
- InChI Identifier
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@H](NC(=C3)C(O)=O)C(O)=O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Gomphrenin I
Calculated Properties
- Solubility (ALOGPS)
- 4.78e-01 g/l
- LogS (ALOGPS)
- -3.10
- LogP (ALOGPS)
- 0.26
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 7
- Polar Surface Area
- 249.37999999999997
- Refractivity
- 149.70580000000007
- Polarizability
- 51.94343647745456
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.648395366047384
- pKa (strongest acidic)
- 2.402262015921291
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
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 | |||
|---|---|---|---|---|
| Prickly pear | Fruit, Tropical fruits | 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