precursor

Showing entry for 2,17-didecarboxy-isobetanin

Identification

PhytoHub ID
PHUB000418
Name
2,17-didecarboxy-isobetanin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
463.462
Monoisotopic Mass
463.171106878
Chemical Formula
C22H27N2O9
IUPAC Name
(1E)-1-{2-[(2S,4E)-2-carboxy-2,3-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
XEDJMNDIFSUTPP-GMYKNNPYSA-O
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/h1-2,4-5,8-9,13,17-20,22,25,27-29H,3,6-7,10H2,(H2,26,30,31)/p+1/t13-,17+,18+,19-,20+,22?/m0/s1
SMILES
[H]N1C=C\C(C[C@@]1([H])C(O)=O)=C\C=[N+]1/CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
4.83e-01 g/l
LogS (ALOGPS)
-3.01
LogP (ALOGPS)
-1.66
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
171.95
Refractivity
125.73349999999998
Polarizability
46.50756465696618
Formal Charge
1
Physiological Charge
1
pKa (strongest basic)
8.241827192470987
pKa (strongest acidic)
1.1987714631204307
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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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