Identification

PhytoHub ID
PHUB000424
Name
Isohylocerenin
Synonyms
  • isobetanidin 5-O-(6'-O-3''-hydroxy-3''-methyl-glutaryl)-beta-glucoside
CAS Number
403517-97-5
Average Mass
694.599
Monoisotopic Mass
694.185747643
Chemical Formula
C30H34N2O17
IUPAC Name
Not Available
InChI Key
QKXXHWFHBPIWQB-KVYXXMNBSA-N
InChI Identifier
InChI=1S/C30H34N2O17/c1-30(46,9-21(34)35)10-22(36)47-11-20-23(37)24(38)25(39)29(49-20)48-19-7-13-6-17(28(44)45)32(16(13)8-18(19)33)3-2-12-4-14(26(40)41)31-15(5-12)27(42)43/h2-4,7-8,15,17,20,23-25,29,37-39,46H,5-6,9-11H2,1H3,(H5,33,34,35,40,41,42,43,44,45)/t15-,17+,20+,23+,24-,25+,29+,30+/m1/s1
SMILES
C[C@](O)(CC(O)=O)CC(=O)OC[C@@H]1O[C@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@@H](O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.03e-01 g/l
LogS (ALOGPS)
-3.57
LogP (ALOGPS)
-0.34
Hydrogen Acceptors
17
Hydrogen Donors
9
Rotatable Bond Count
13
Polar Surface Area
312.97999999999996
Refractivity
180.3513000000001
Polarizability
65.99021948529534
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6789669117968824
pKa (strongest acidic)
1.4532217676800667
FreewebChemaxon powered

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

Back