Identification

PhytoHub ID
PHUB000428
Name
Isolampranthin II
Synonyms
  • isobetanidin 5-O-(6'-O-feruloyl)-beta-glucoside
CAS Number
33594-55-7
Average Mass
726.644
Monoisotopic Mass
726.190833023
Chemical Formula
C34H34N2O16
IUPAC Name
Not Available
InChI Key
BRMDRKOAVZEJCS-YCVPHGRYSA-N
InChI Identifier
InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21+,26-,28-,29+,30-,34?/m1/s1
SMILES
[H]N1[C@H](C\C(C=C1C(O)=O)=C(\[H])/C=[N+]1\[C@@H](CC2=CC(OC3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(OC)=C4)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12)C([O-])=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.13e-02 g/l
LogS (ALOGPS)
-4.18
LogP (ALOGPS)
1.46
Hydrogen Acceptors
16
Hydrogen Donors
8
Rotatable Bond Count
12
Polar Surface Area
284.90999999999997
Refractivity
197.71760000000006
Polarizability
70.96963034734259
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6789670204752705
pKa (strongest acidic)
1.4554041625717349
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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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