precursor

Showing entry for 2-decarboxy-neobetanin

Identification

PhytoHub ID
PHUB000412
Name
2-decarboxy-neobetanin
Synonyms
Not Available
CAS Number
852290-56-3
Average Mass
506.464
Monoisotopic Mass
506.153659665
Chemical Formula
C23H26N2O11
IUPAC Name
Not Available
InChI Key
QEEUPPGOYYSBBM-BESWIXOSSA-N
InChI Identifier
InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5-8,11,14,17-20,23,26-30H,2,4,9H2,(H,31,32)(H,33,34)/b3-1+/t11?,14?,17-,18-,19+,20-,23?/m1/s1
SMILES
OC[C@H]1OC(OC2=CC3CCN(\C=C\C4=CC(=NC(=C4)C(O)=O)C(O)=O)C3C=C2O)[C@H](O)[C@@H](O)[C@@H]1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.85e+00 g/l
LogS (ALOGPS)
-2.44
LogP (ALOGPS)
-1.32
Hydrogen Acceptors
13
Hydrogen Donors
7
Rotatable Bond Count
7
Polar Surface Area
210.33999999999997
Refractivity
123.09159999999997
Polarizability
49.98866683857638
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
7.174373278736493
pKa (strongest acidic)
3.0088690944915584
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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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