Oenin
PubChem CID
11249520
Structure
Molecular Formula
Synonyms
- Oenin chloride
- 7228-78-6
- Oenin
- Malvidin-3-O-glucoside chloride
- Enin
Molecular Weight
528.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Component Compounds
Dates
- Create:2006-10-26
- Modify:2025-01-11
See also: Malvidin 3-O-beta-D-glucoside (annotation moved to).
Chemical Structure Depiction
3D Conformer of Parent
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19-,20+,21-,23-;/m1./s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
YDIKCZBMBPOGFT-DIONPBRTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C23H25ClO12
Computed by PubChem 2.2 (PubChem release 2021.10.14)
1329-33-5
62350-41-8
- (3'-O-methyl-(3)H)malvidin-3-glucoside
- malvidin-3-glucoside
- Oenin chloride
- 7228-78-6
- Oenin
- Malvidin-3-O-glucoside chloride
- Enin
- Malvidin 3-Glucoside
- Malvidin-3-glucoside (chloride)
- MFCD00185576
- Malvidine-3-glucoside
- B34F52D7NB
- 1329-33-5
- UNII-B34F52D7NB
- 5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenylium chloride
- malvidin-3-o-glucoside
- Enin chloride
- EINECS 230-631-9
- Cyclamin chloride
- NSC 70532
- (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
- 3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride
- malvidin-3-glucoside chloride
- Malvidin 3-glucoside chloride
- NSC-70532
- Malvidin beta-D-glucoside
- MALVINIDIN 3-GLUCOSIDE
- Oenin chloride , HPLC Grade
- CHEMBL602754
- DTXSID301028795
- Oenin chloride, analytical standard
- Oenin chloride, >=90% (HPLC)
- Malvidin mono-beta-D-glucopyranoside
- AKOS015951116
- MALVIDIN 3-O-GLUCOSIDE CHLORIDE
- 1ST40266
- MS-29791
- HY-125740
- CS-0093842
- NS00044500
- Flavylium, 3,4',5,7-tetrahydroxy-3',5'-dimethoxy-, chloride, mono-beta-D-glucopyranoside
- 1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride, mono-beta-D-glucopyranoside
- 1-BENZOPYRYLIUM, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, CHLORIDE (1:1)
- 3,5,7-Trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride, mono-beta-D-glucopyranoside
- 5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenyliumchloride
- 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)chromenylium chloride
- Malvidin-3-O-glucoside chloride OENIN OENIN CHLORIDE ENIN CHLORIDE CYCLAMIN CYCLAMIN CHLORIDE MALVIDIN-3-BETA-GLUCOSIDE MALVIDIN-3-GLUCOSIDE MALVIDIN-3-GLUCOSIDE CHLORIDE MALVIDIN-3-O-GLUCOSIDE CHLORIDE 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydr
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
528.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
528.1034539 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
528.1034539 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
180 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
669
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Malvidin 3-O-beta-D-glucoside (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=YDIKCZBMBPOGFT-DIONPBRTSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Malvidin 3-glucosidehttps://commonchemistry.cas.org/detail?cas_rn=7228-78-6
- ChemIDplusMalvidin beta-D-glucosidehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0001329335Malvidin-3-glucosidehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0007228786ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloridehttps://comptox.epa.gov/dashboard/DTXSID301028795CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingMALVIDIN 3-GLUCOSIDEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/B34F52D7NB
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- Metabolomics WorkbenchMalvidin 3-glucosidehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44557
- Springer Nature
- Wikipedia
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlmalvidin-3-glucosidehttps://www.ncbi.nlm.nih.gov/mesh/67458419
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 394864155https://pubchem.ncbi.nlm.nih.gov/substance/394864155
CONTENTS