Identification

PhytoHub ID
PHUB000430
Name
Isogomphrenin I
Synonyms
  • isobetanidin 6-O-beta-glucoside
CAS Number
Not Available
Average Mass
550.473
Monoisotopic Mass
550.143488905
Chemical Formula
C24H26N2O13
IUPAC Name
Not Available
InChI Key
YUDKHXMQDKVDGU-RYGANQNKSA-N
InChI Identifier
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
4.78e-01 g/l
LogS (ALOGPS)
-3.10
LogP (ALOGPS)
0.26
Hydrogen Acceptors
14
Hydrogen Donors
8
Rotatable Bond Count
7
Polar Surface Area
249.37999999999997
Refractivity
149.70580000000007
Polarizability
51.69823817570273
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6483953660473833
pKa (strongest acidic)
1.4551652263347763
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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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