Identification

PhytoHub ID
PHUB000405
Name
Betanin
Systematic Name
Not Available
Synonyms
  • betanidin 5-O-beta-glucoside
CAS Number
7659-95-2
Average Mass
550.473
Monoisotopic Mass
550.143488905
Chemical Formula
C24H26N2O13
IUPAC Name
(1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(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
DHHFDKNIEVKVKS-RRNLVFNNNA-N
InChI Identifier
InChI=1/C24H26N2O13/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/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/s2
SMILES
OC[[email protected]]1O[[email protected]@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[[email protected]](NC(=C2)C(O)=O)C(O)=O)[[email protected]@H](C3)C([O-])=O)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
5.00e-01 g/l
LogS (ALOGPS)
-3.08
LogP (ALOGPS)
0.21
Hydrogen Acceptors
14
Hydrogen Donors
8
Rotatable Bond Count
7
Polar Surface Area
249.37999999999994
Refractivity
149.70580000000004
Polarizability
53.111732984461504
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6483953658807287
pKa (strongest acidic)
2.4023261997458794
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Precursor

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Taxonomy as Metabolite

Metabolite Family
Not Available
Metabolite Class
Not Available
Metabolite Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
Prickly pearFruit, Tropical fruits PublicationsShow
Swiss chardVegetables, Leaf vegetables PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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