Also known as: 152-84-1, Rubianic acid, Alizarin primeveroside, 1-hydroxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione, 4360a2y7jd, Rubierythric acid

Molecular Formula

C₂₅H₂₆O₁₃

Molecular Weight

534.5 g/mol

InChI Key

GCGGSVAWTYHZBI-CVQRFVFPSA-N

FDA UNII

4360A2Y7JD

ruberythric acid is a natural product found in Rubia tinctorum with data available.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

2.1.2 InChI

InChI=1S/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2/t12-,14-,18+,20-,21+,22-,23-,24+,25-/m1/s1

2.1.3 InChI Key

GCGGSVAWTYHZBI-CVQRFVFPSA-N

2.1.4 Canonical SMILES

C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

4360A2Y7JD

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Alizarinprimeveroside

2.3.2 Depositor-Supplied Synonyms

1. 152-84-1

2. Rubianic Acid

3. Alizarin Primeveroside

4. 1-hydroxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

5. 4360a2y7jd

6. Rubierythric Acid

7. 1-hydroxy-2-((6-o-beta-d-xylopyranosyl-beta-d-glucopyranosyl)oxy)anthraquinone

8. 1-hydroxy-2-[(6-o-beta-d-xylopyranosyl-beta-d-glucopyranosyl)oxy]anthraquinone

9. 1-hydroxy-2-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-((((2s,3r,4s,5r)-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl)oxy)methyl)tetrahydro-2h-pyran-2-yl)oxy)anthracene-9,10-dione

10. Ccris 4531

11. Einecs 205-808-9

12. Brn 0071586

13. Unii-4360a2y7jd

14. Rubian

15. Ruberythrinic Acid

16. Beta-d-1-hydroxy-2-anthraquinonyl 6-o-beta-d-xylopyranosylglucopyranoside

17. Ruberythric Acid [mi]

18. Schembl2135802

19. Dtxsid701026553

20. Glucopyranoside, 1-hydroxy-2-anthraquinonyl 6-o-beta-d-xylopyranosyl-, Beta-d-

21. Q733425

22. 1-hydroxy-2-anthraquinonyl 6-o-.beta.-d-xylopyranosyl-.beta.-d-glucopyranoside

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₆O₁₃
Molecular Weight	534.5 g/mol
XLogP3	-1.2
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	5
Exact Mass	534.13734088 g/mol
Monoisotopic Mass	534.13734088 g/mol
Topological Polar Surface Area	213 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	870
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Ruberythric Acid

Ruberythric Acid

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