Metabolite Rhein

Name

Rhein

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 286.239
Monoisotopic: 286.047738042

Chemical Formula

C₁₅H₁₀O₆

InChI Key

HHQNGUQUHZYDEP-UHFFFAOYSA-N

InChI

InChI=1S/C15H10O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,8,12,16-17H,(H,20,21)

IUPAC Name

4,5-dihydroxy-9,10-dioxo-4a,9,9a,10-tetrahydroanthracene-2-carboxylic acid

SMILES

OC(=O)C1=CC2C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-8bd9d9a3751e79922a54
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0170-0590000000-30c0aa20ea7c1652cee1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-83c0a40ecc229cab1500
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dj-2910000000-d9cc4bf41bea57d0fd69
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-67e331ae80a3310e1cb6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0229-1690000000-d84ed2af140ccb5694a6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.3311	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.6891	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.87358	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties