precursor

Showing entry for 2,17-didecarboxy-neobetanin

Identification

PhytoHub ID
PHUB000419
Name
2,17-didecarboxy-neobetanin
Synonyms
Not Available
CAS Number
852290-55-2
Average Mass
462.455
Monoisotopic Mass
462.163830425
Chemical Formula
C22H26N2O9
IUPAC Name
Not Available
InChI Key
OUFNNXJRFIGQFM-RXHCNIIASA-N
InChI Identifier
InChI=1S/C22H26N2O9/c25-10-17-18(27)19(28)20(29)22(33-17)32-16-8-12-3-6-24(14(12)9-15(16)26)5-2-11-1-4-23-13(7-11)21(30)31/h1-2,4-5,7-9,12,14,17-20,22,25-29H,3,6,10H2,(H,30,31)/b5-2+/t12?,14?,17-,18-,19+,20-,22?/m1/s1
SMILES
OC[C@H]1OC(OC2=CC3CCN(\C=C\C4=CC(=NC=C4)C(O)=O)C3C=C2O)[C@H](O)[C@@H](O)[C@@H]1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
2.26e+00 g/l
LogS (ALOGPS)
-2.31
LogP (ALOGPS)
-0.81
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
6
Polar Surface Area
173.04
Refractivity
116.20739999999995
Polarizability
46.54020437320693
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
7.213232213045055
pKa (strongest acidic)
0.7047682477383255
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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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