precursor

Showing entry for 2,15,17-tridecarboxy-betanin

Identification

PhytoHub ID
PHUB000420
Name
2,15,17-tridecarboxy-betanin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
419.453
Monoisotopic Mass
419.181277638
Chemical Formula
C21H27N2O7
IUPAC Name
(1E)-1-{2-[(4E)-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
RFMZQOJPTYAVAR-AWGDKMGJSA-O
InChI Identifier
InChI=1S/C21H26N2O7/c24-11-17-18(26)19(27)20(28)21(30-17)29-16-9-13-4-8-23(14(13)10-15(16)25)7-3-12-1-5-22-6-2-12/h1,3,5,7,9-10,17-21,24-28H,2,4,6,8,11H2/p+1/t17-,18-,19+,20-,21?/m1/s1
SMILES
[H]N1CC\C(C=C1)=C(\[H])/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)
5.45e-01 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
-1.57
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
134.65
Refractivity
119.90359999999998
Polarizability
43.805507578676966
Formal Charge
1
Physiological Charge
2
pKa (strongest basic)
8.254160831705668
pKa (strongest acidic)
8.940575060650726
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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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