EUROAPI, the leading small molecules API player, provides both API sales & CDMO services.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

REF. STANDARDS & IMPURITIES

2 Others

otherSolutions
2 Others

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

0 DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

Also known as: 6988-81-4, Petunidin 3-glucoside, Petunidin-3-glucoside, Petunidin monoglucoside, Petunidin-3-o-glucoside chloride, Aa9g36jbht

Molecular Formula

C₂₂H₂₃ClO₁₂

Molecular Weight

514.9 g/mol

InChI Key

HBKZHMZCXXQMOX-YATQZQGFSA-N

FDA UNII

AA9G36JBHT

Petunidin 3-O-glucoside is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

Petunidin 3-Monoglucoside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

2.1.2 InChI

InChI=1S/C22H22O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22;/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27);1H/t16-,18-,19+,20-,22-;/m1./s1

2.1.3 InChI Key

HBKZHMZCXXQMOX-YATQZQGFSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]

2.1.5 Isomeric SMILES

COC1=CC(=CC(=C1O)O)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-]

2.2 Other Identifiers

2.2.1 UNII

AA9G36JBHT

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Anthocyanin Pt3g

2. Petunidin-3-glucoside

2.3.2 Depositor-Supplied Synonyms

1. 6988-81-4

2. Petunidin 3-glucoside

3. Petunidin-3-glucoside

4. Petunidin Monoglucoside

5. Petunidin-3-o-glucoside Chloride

6. Aa9g36jbht

7. Petunidin 3-o-beta-d-glucoside

8. Petunidin 3-o-beta-glucopyranoside Chloride

9. (2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

10. Petunidin-3-glucoside Chloride

11. Petunidin-3-o-glucoside (chloride)

12. Unii-aa9g36jbht

13. Petunidin-3-o-glucoside

14. Petunidin 3-d-glucoside

15. Ex-a4394

16. Hy-n7832

17. Petunidin 3-o- Beta -d-glucoside

18. Glucopyranoside, Petunidin, Beta-d-

19. Mfcd01762898

20. Petunidin 3-glucoside Chloride

21. Flavylium, 3-(beta-d-glucopyranosyloxy)-3',4',5,7-tetrahydroxy-5'-methoxy-, Chloride

22. 1-benzopyrylium, 5,7-dihydroxy-2-(3,4-dihydroxy-5-methoxyphenyl)-3-(beta-d-glucopyranosyloxy)-, Chloride

23. Petunidin 3-o-

24. A-glucopyranoside Chloride

25. Cs-0138370

26. Petunidin-3-glucoside Chloride , Hplc Grade

27. 1-benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-, Chloride (1:1), Mono-.beta.-d-glucopyranoside

28. 1-benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3-(.beta.-d-glucopyranosyloxy)-5,7-dihydroxy-, Chloride (1:1)

29. 2-(3,4-dihydroxy-5-methoxyphenyl)-3-(beta-d-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium Chloride

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃ClO₁₂
Molecular Weight	514.9 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	514.0878039 g/mol
Monoisotopic Mass	514.0878039 g/mol
Topological Polar Surface Area	191 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	668
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2