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
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
External Links
- ReSpect
- 007214
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