Identification

PhytoHub ID
PHUB000422
Name
Prebetanin
Synonyms
  • betanidin 5-O-(6'-sulfate)-beta-glucoside
CAS Number
Not Available
Average Mass
630.53
Monoisotopic Mass
630.100303939
Chemical Formula
C24H26N2O16S
IUPAC Name
(1E,2S)-2-carboxy-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium
InChI Key
OZXPZOHWSFDUDY-RYGANQNKSA-N
InChI Identifier
InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1
SMILES
O[C@H]1[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C(O)=O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
7.97e-01 g/l
LogS (ALOGPS)
-2.93
LogP (ALOGPS)
0.07
Hydrogen Acceptors
16
Hydrogen Donors
8
Rotatable Bond Count
9
Polar Surface Area
292.74999999999994
Refractivity
147.73879999999997
Polarizability
58.23138818805899
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.678996045385902
pKa (strongest acidic)
-2.3330234989560177
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

NameGroup
Red beetrootVegetables, Root vegetablesShow

Metabolism

No metabolism information available

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