Punicalin (Standard)
Basic information
- CAS
65995-64-4- Standard SMILES
O=CC(O)C(O)C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c(cc(O)c(O)c2O)C(=O)OCC1O- InChIKey
GXGFDWGVOITBNW-UHFFFAOYSA-N- Molecular formula
- C34H22O22
- Average molar mass
- 782.5 g/mol
- Monoisotopic mass
- 782.06027233
Names & identifiers
- Preferred name
- Punicalin (Standard)
- IUPAC
- 2,3-dihydroxy-3-(3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl)propanal
- English name
- punicalin
- Molecular formula
- C34H22O22
- Molecular weight
- 782.53
Names & synonyms
Punicalin (Standard)HY-N0639RHY-N0639CS-00096682,3-Dihydroxy-3-(3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl)propanalpunicalinPUNICALIN 98%4,6-GallagylglucosePubChem ID: 5464368PubChem ID: 5388496PubChem ID: 92131301Anpomegranate forest
Show more names
4,6-Gallagyl-D-glucosePunicalin, 10 mM in DMSOPunicalin, mixture of anomers
Database identifiers
- CAS
65995-64-4- PubChem CID
- 131752575
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 385 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 3
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,560
Physicochemical properties
- Boiling point
- 1548.3 · 1548.3±65.0 °C(Predicted)
- Density
- 2.036 · 2.036
- storage temp.
- -20 °C · -20°C
- solubility
- DMSO: soluble
- form
- Solid
- pka
- 1.93 · 1.93±0.60(Predicted)
- color
- Light yellow to green yellow
- Major Application
- food and beverages
- InChIKey
- IQHIEHIKNWLKFB-ITTSEVFZSA-N
- SMILES
- OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c4c(O)c(O)c5OC(=O)c6c(c(O)c(O)c7OC(=O)c4c5-c67)-c8c(O)c(O)c(O)cc8C(=O)O[C@H]2[C@H](O)[C@H]1O
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Precautionary statements
- 271 · P271-P261-P280
- WGK Germany
- 3 · 3
- HS Code
- 2938909090 · 2938909090
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- 3
- hs_code
- 2938909090
- Storage Class
- 11 - Combustible Solids
- Precautionary statements
- P271-P261-P280
Chemistry & industry
Applications
UsesRefer to the productμs Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.
Additional notes
DefinitionChEBI: Punicalin is a tannin.
Suppliers
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Related reactions
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Compound notes
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