Isoeruboside B
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Basic information
- CAS
186545-52-8- Standard SMILES
CC1CCC2(OC1)OC1CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C- InChIKey
ZQEKBPUAGJKEQO-UHFFFAOYSA-N- Molecular formula
- C51H84O24
- Average molar mass
- 1,081.2 g/mol
- Monoisotopic mass
- 1,080.53525354
Overview
isolated from Allium sativum; structure in first source
Names & identifiers
- Preferred name
- Isoeruboside B
- IUPAC
- 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- English name
- isoeruboside B
- Molecular formula
- C51H84O24
- Molecular weight
- 1081.21
Names & synonyms
Isoeruboside BIso-eruboside B72994-87-7RefChem:1493182-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolSCHEMBL29489117DTXSID509937516-hydroxyspirostan-3-yl hexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranosyl-(1->4)hexopyranoside(25R,5α)-spirostan-3β,6β-diol 3-O-β-D-glucopyranosyl-(1>2)-[β-D-glucopyranosyl-(1>3)]-β-D-glucopyranosyl-(1>4)-β-D-galactopyranosideβ-D-Galactopyranoside, (3β,5α,6β,25R)-6-hydroxyspirostan-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-
Database identifiers
- CAS
186545-52-8、72994-87-7- PubChem CID
- 194485
- DTXSID
DTXSID50993751
Properties
Computed structural propertiesFilling in
- XLogP
- -1.8
- Topological polar surface area
- 376 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 12
- Heavy atoms
- 75
- Formal charge
- 0
- Complexity
- 1,930
Experimental & physicochemical properties
Melting Point310 - 312 °C
Physical DescriptionSolid
Physicochemical properties
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 12.77 · 12.77±0.70(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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