Identification

PhytoHub ID
PHUB000456
Name
5-Hydroxynorvaline-betaxanthin
Synonyms
  • Humilixanthin
CAS Number
Not Available
Average Mass
326.305
Monoisotopic Mass
326.111400928
Chemical Formula
C14H18N2O7
IUPAC Name
humilixanthin
InChI Key
RVPIQBBRHBAQKG-CFJJVPNFSA-N
InChI Identifier
InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3-,15-4-/t9-,11+/m0/s1
SMILES
OCCC[C@H](\N=C/C=C1\C[C@@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.85e-01 g/l
LogS (ALOGPS)
-3.06
LogP (ALOGPS)
0.34
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
8
Polar Surface Area
156.51999999999998
Refractivity
79.36599999999999
Polarizability
31.43539156218162
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
8.670349649555195
pKa (strongest acidic)
1.69191072099991
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

NameGroup
Common beetrootVegetables, Root vegetables PublicationsShow

Metabolism

No metabolism information available

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