Identification

PhytoHub ID
PHUB000421
Name
2,15,17-tridecarboxy-neobetanin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
416.43
Monoisotopic Mass
416.158351121
Chemical Formula
C21H24N2O7
IUPAC Name
(3R,4S,5S,6R)-2-({6-hydroxy-1-[(E)-2-(pyridin-4-yl)ethenyl]-2,3-dihydroindol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
BMUOFBGZOHQQKC-KVOCSKHESA-N
InChI Identifier
InChI=1S/C21H24N2O7/c24-11-17-18(26)19(27)20(28)21(30-17)29-16-9-13-4-8-23(14(13)10-15(16)25)7-3-12-1-5-22-6-2-12/h1-3,5-7,9-10,17-21,24-28H,4,8,11H2/b7-3+/t17-,18-,19+,20-,21?/m1/s1
SMILES
OC[C@H]1OC(OC2=C(O)C=C3N(CCC3=C2)\C=C\C2=CC=NC=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
3.32e+00 g/l
LogS (ALOGPS)
-2.10
LogP (ALOGPS)
0.16
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
135.74
Refractivity
107.20619999999998
Polarizability
42.52635728225486
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
5.168347662604483
pKa (strongest acidic)
10.180576677922318
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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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