precursor

Showing entry for 17-decarboxy-neobetanin

Identification

PhytoHub ID
PHUB000415
Name
17-decarboxy-neobetanin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
504.448
Monoisotopic Mass
504.138009601
Chemical Formula
C23H24N2O11
IUPAC Name
(2S)-1-[(E)-2-(2-carboxypyridin-4-yl)ethenyl]-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindole-2-carboxylic acid
InChI Key
WJEMSCKDKUZHHE-JSBLLWMQSA-N
InChI Identifier
InChI=1S/C23H24N2O11/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/h1-5,7-8,14,17-20,23,26-30H,6,9H2,(H,31,32)(H,33,34)/b4-2+/t14-,17+,18+,19-,20+,23?/m0/s1
SMILES
[H][C@]1(CC2=C(C=C(O)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)N1\C=C\C1=CC=NC(=C1)C(O)=O)C(O)=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.43e+00 g/l
LogS (ALOGPS)
-2.55
LogP (ALOGPS)
-0.22
Hydrogen Acceptors
13
Hydrogen Donors
7
Rotatable Bond Count
7
Polar Surface Area
210.33999999999997
Refractivity
119.92029999999994
Polarizability
48.57465302453001
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-2.981092354907698
pKa (strongest acidic)
2.9719514953526205
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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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