precursor

Showing entry for 2-decarboxy-isobetanin

Identification

PhytoHub ID
PHUB000411
Name
2-decarboxy-isobetanin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
507.471
Monoisotopic Mass
507.160936118
Chemical Formula
C23H27N2O11
IUPAC Name
(1E)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium
InChI Key
LHFIVCHVGBRMCE-IMUROLJVSA-O
InChI Identifier
InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26,28-30H,2,4,6,9H2,(H3,27,31,32,33,34)/p+1/t13-,17+,18+,19-,20+,23?/m0/s1
SMILES
[H]N1C(=C\C(C[C@@]1([H])C(O)=O)=C(/[H])\C=[N+]1/CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.91e-01 g/l
LogS (ALOGPS)
-3.04
LogP (ALOGPS)
-0.89
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
6
Polar Surface Area
209.24999999999997
Refractivity
133.0388
Polarizability
50.61815638447179
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-2.981092354907908
pKa (strongest acidic)
3.4646944124372534
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbohydrates and carbohydrate conjugates
Direct Parent Name
Phenolic glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Dicarboxylic acids and derivatives", "Enamines", "Hexoses", "Hydrocarbon derivatives", "Indoles and derivatives", "L-alpha-amino acids", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Shiff bases", "Tetrahydropyridines"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alpha-amino acid", "Alpha-amino acid or derivatives", "Amine", "Amino acid", "Amino acid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Enamine", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydropyridine", "Indole or derivatives", "L-alpha-amino acid", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic nitrogen compound", "Organic oxide", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Primary alcohol", "Secondary alcohol", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tetrahydropyridine"]

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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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