Identification

PhytoHub ID
PHUB000440
Name
Tyramine-betaxanthin
Synonyms
  • Miraxanthin III
CAS Number
5589-85-5
Average Mass
330.34
Monoisotopic Mass
330.121571688
Chemical Formula
C17H18N2O5
IUPAC Name
Miraxanthin-III
InChI Key
LWXJBFFPVPUUSL-JEUDWDASSA-N
InChI Identifier
InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8-
SMILES
OC(=O)C1C\C(=C/C=N\CCC2=CC=C(O)C=C2)C=C(N1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
9.78e-02 g/l
LogS (ALOGPS)
-3.53
LogP (ALOGPS)
2.17
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
6
Polar Surface Area
119.22
Refractivity
89.08230000000002
Polarizability
33.99660486609703
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
11.985247839429203
pKa (strongest acidic)
3.5952633923159754
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

NameGroup
Swiss chardVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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