Neobetanin
precursor
Showing entry for Neobetanin
Identification
- PhytoHub ID
- PHUB000409
- Name
- Neobetanin
- Systematic Name
- Not Available
- Synonyms
- neobetanidin 5-O-beta-glucoside
- CAS Number
- 71199-29-6
- Average Mass
- 548.457
- Monoisotopic Mass
- 548.127838841
- Chemical Formula
- C24H24N2O13
- IUPAC Name
- 4-[(1E)-2-[(2S)-2-carboxy-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl]ethenyl]pyridine-2,6-dicarboxylic acid
- InChI Key
- JGRJFJIJVQCUMW-KPIVEDDKSA-N
- InChI Identifier
InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t14-,17+,18+,19-,20+,24?/m0/s1
- SMILES
OC[C@H]1OC(OC2=C(O)C=C3N(\C=C\C4=CC(=NC(=C4)C(O)=O)C(O)=O)[C@@H](CC3=C2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.14e+00 g/l
- LogS (ALOGPS)
- -2.68
- LogP (ALOGPS)
- -0.15
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 8
- Polar Surface Area
- 247.63999999999996
- Refractivity
- 126.80449999999995
- Polarizability
- 52.52752006905429
- Formal Charge
- 0
- Physiological Charge
- -3
- pKa (strongest basic)
- -3.6483953658803494
- pKa (strongest acidic)
- 2.732648404738295
- 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 Online Resources
No spectra information available
Food Sources
No food source information available
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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Neobetanin | Neobetanin | human rat | plasma, urine | unknown | Not Available | Not Available | Not Available | C24H24N2O13 | 548.127838841 | Detailed Intervention Studies | Publications | ||
Neobetanin | 2-decarboxy-neobetanin | rat | plasma, urine | Not Available | Not Available | Not Available | Not Available | C23H26N2O11 | 506.153659665 | Detailed Intervention Studies | Publications | ||
Neobetanin | 17-decarboxy-neobetanin | human rat | plasma, urine | unknown | Not Available | Not Available | Not Available | C23H24N2O11 | 504.138009601 | Detailed Intervention Studies | Publications | ||
Neobetanin | 2,17-didecarboxy-neobetanin | human rat | plasma, urine | unknown | Not Available | Not Available | Not Available | C22H26N2O9 | 462.163830425 | Detailed Intervention Studies | Publications | ||
Neobetanin | 2,15,17-tridecarboxy-neobetanin | human rat | plasma, urine | unknown | Not Available | Not Available | Not Available | C21H24N2O7 | 416.158351121 | Detailed Intervention Studies | Publications | ||
Neobetanin | 2,15,17-tridecarboxy-2,3-dehydro-neobetanin | human rat | plasma, urine | unknown | Not Available | Not Available | Not Available | Detailed Intervention Studies | |||||
Neobetanin | 17-decarboxy-betanidin | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | Detailed Intervention Studies | |||||
Neobetanin | 15-decarboxy-neobetanin | rat | plasma, urine | unknown | Not Available | Not Available | Not Available | Detailed Intervention Studies | Publications | ||||
Red beet juice betalains | Neobetanin | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C24H24N2O13 | 548.127838841 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value | |||
---|---|---|---|---|---|---|
Neobetanin | Neobetanin | Age | Not studied | |||
Neobetanin | Neobetanin | Bmi | Not studied | |||
Neobetanin | Neobetanin | Ethnicity | Not studied | |||
Neobetanin | Neobetanin | Genotype | Not studied | |||
Neobetanin | Neobetanin | Health_status | Not studied | |||
Neobetanin | Neobetanin | Microbiota | Not studied | |||
Neobetanin | Neobetanin | Sex | Not studied | |||
Neobetanin | Neobetanin | Smoking | Not studied |