Identification

PhytoHub ID
PHUB000416
Name
15-decarboxy-betanin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
507.471
Monoisotopic Mass
507.160936118
Chemical Formula
C23H27N2O11
IUPAC Name
(1E,2R)-2-carboxy-1-{2-[(4E)-2-carboxy-5,6-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium
InChI Key
TUFCRSJUUGMVTK-PULKIMFOSA-O
InChI Identifier
InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-6-14(22(33)34)25(13(11)8-15(16)27)4-2-10-1-3-24-12(5-10)21(31)32/h2,4-5,7-8,14,17-20,23,26,28-30H,1,3,6,9H2,(H3,27,31,32,33,34)/p+1/t14-,17-,18-,19+,20-,23?/m1/s1
SMILES
[H]N1CC\C(C=C1C(O)=O)=C(\[H])/C=[N+]1/C2=CC(O)=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2C[C@]1([H])C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
7.73e-01 g/l
LogS (ALOGPS)
-2.85
LogP (ALOGPS)
0.18
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
6
Polar Surface Area
209.24999999999997
Refractivity
133.0388
Polarizability
50.02723277295136
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
2.0612606943765983
pKa (strongest acidic)
1.2394427184949661
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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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