Metabolite Rheinanthrone

Name

Rheinanthrone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 272.256
Monoisotopic: 272.068473486

Chemical Formula

C₁₅H₁₂O₅

InChI Key

RRMMJVMTHXZXEG-UHFFFAOYSA-N

InChI

InChI=1S/C15H12O5/c16-10-3-1-2-7-4-8-5-9(15(19)20)6-11(17)13(8)14(18)12(7)10/h1-3,5-6,8,13,16-17H,4H2,(H,19,20)

IUPAC Name

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

SMILES

OC(=O)C1=CC2CC3=C(C(O)=CC=C3)C(=O)C2C(O)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0090000000-d9a4500b65f0dc9bcbdf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-0090000000-4a90c46a0efb6bd1a569
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0190000000-b622c2e1ce49b098c949
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0c01-0190000000-6d5384ca0776c32da6c2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0890000000-3bb0b9321ce895f68aaa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-067i-4980000000-898b5dffea91032a79da

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.87404	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.23204	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.32518	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties