precursor

Showing entry for Betanidin

Identification

PhytoHub ID
PHUB000407
Name
Betanidin
Synonyms
Not Available
CAS Number
2181-76-2
Average Mass
388.332
Monoisotopic Mass
388.090665483
Chemical Formula
C18H16N2O8
IUPAC Name
Not Available
InChI Key
XHJKHSXHWJCBLX-DGCLKSJQSA-N
InChI Identifier
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/t11-,13-/m1/s1
SMILES
OC(=O)[C@H]1C\C(=C\C=[N+]2\[C@H](CC3=C2C=C(O)C(O)=C3)C([O-])=O)C=C(N1)C(O)=O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
170.23
Refractivity
117.56139999999998
Polarizability
36.92119468037287
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
0.056474121987054704
pKa (strongest acidic)
1.548189929976708
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

NameGroup
Swiss chardVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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