Helicin
Basic information
- CAS
618-65-5- Standard SMILES
O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
BGOFCVIGEYGEOF-UJPOAAIJSA-N- Molecular formula
- C13H16O7
- Average molar mass
- 284.26 g/mol
- Monoisotopic mass
- 284.08960285
Overview
Helicin is a beta-D-glucoside resultng from the oxidation of the benzylic hydroxy group of salicin to the corresponding aldehyde. It has a role as a metabolite. It is a member of benzaldehydes, a beta-D-glucoside and a monosaccharide derivative. It is functionally related to a salicylaldehyde and a salicin.
Names & identifiers
- Preferred name
- Helicin
- IUPAC
- 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
- English name
- HELICIN
- Molecular formula
- C13H16O7
- Molecular weight
- 284.26
Names & synonyms
Helicin2-(beta-D-Glucopyranosyloxy)benzaldehyde2-Formylphenyl beta-D-GlucopyranosideUNII-6N4TI8P9R56N4TI8P9R52-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehydeHELICIN [MI]EINECS 210-558-9HELICIN [WHO-DD]salicylaldehyde beta-D-glucopyranosideCHEBI:73235DTXSID20877231
Show more names
HELECINHELICIN(P)Helicin>HELICIN 99%Helicin,99%HELICIN HYDRATEHELICIN USP/EP/BPInhibitor,inhibit,Helicinsalicylaldehyde β-d-glucoside
2-hydroxybenzaldehyde beta-D-glucopyranoside2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzaldehydeRefChem:145477DTXCID901015312Salicylaldehyde b-D-glucopyranosideSalicylaldehyde I2-D-glucopyranoside2-(b-D-Glucopyranosyloxy)benzaldehyde2-Hydroxybenzaldehyde b-D-glucopyranoside
Database identifiers
- CAS
618-65-5
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 324
Experimental & physicochemical properties
Collision Cross Section
161.4 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
159.79 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 178 °C · 178 °C(lit.)
- Boiling point
- 386.76 °C · 386.76°C (rough estimate)
- alpha
- 20 · D20 -60° (c = 1.4)
- Density
- 1.3514 · 1.3514 (rough estimate)
- refractive index
- -62 ° · -62 ° (C=0.8, H2O)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Methanol, Water
- pka
- 12.77 · 12.77±0.70(Predicted)
- form
- Crystalline Powder
- color
- White to yellow
- optical activity
- 25 · [α]25/D 57.1°, c = 1.5 in H2O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29389090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesHelicin (cas# 618-65-5) is a compound useful in organic synthesis.
Additional notes
DefinitionChEBI: A beta-D-glucoside resultng from the oxidation of the benzylic hydroxy group of salicin to the corresponding aldehyde.
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Related reactions
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