Identification

PhytoHub ID
PHUB000408
Name
Isobetanidin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
389.339
Monoisotopic Mass
389.097941936
Chemical Formula
C18H17N2O8
IUPAC Name
(1E,2S)-2-carboxy-1-{2-[(2S,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium
InChI Key
XHJKHSXHWJCBLX-AAEUAGOBSA-O
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)/p+1/t11-,13-/m0/s1
SMILES
[H]N1C(=C\C(C[C@@]1([H])C(O)=O)=C(/[H])\C=[N+]1/[C@@H](CC2=CC(O)=C(O)C=C12)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.73e-02 g/l
LogS (ALOGPS)
-3.95
LogP (ALOGPS)
0.86
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
167.39999999999998
Refractivity
106.72429999999997
Polarizability
37.57901425241041
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
0.056474121987054926
pKa (strongest acidic)
1.5481899299767075
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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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