Identification

PhytoHub ID
PHUB000409
Name
Neobetanin
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-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-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)
-3.648395365880349
pKa (strongest acidic)
2.732648404738295
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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