Metabolite O-demethyl curcumin

Name

O-demethyl curcumin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

422O27405E

CAS number

Not Available

Weight

Average: 354.3533
Monoisotopic: 354.110338308

Chemical Formula

C₂₀H₁₈O₆

InChI Key

FFRFJIZJLZXEJX-YPCIICBESA-N

InChI

InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+

IUPAC Name

(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C([H])([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C([H])=C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01p9-0901000000-2f9b09780534392f1365
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abi-0219000000-5683613afe86481b4fef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f9g-0902000000-7f59fce3c0d0ded88530
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1911000000-0b755caa3de25ae09050
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002k-0937000000-0b0cc92c9003f973f010
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001r-0911000000-bf918f9f6cd03f6f947e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00mk-1922000000-785b14d3d482473c42b2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	222.7384949	predicted	DarkChem Lite v0.1.0
[M-H]-	222.5835949	predicted	DarkChem Lite v0.1.0
[M-H]-	222.6799949	predicted	DarkChem Lite v0.1.0
[M-H]-	182.46162	predicted	DeepCCS 1.0 (2019)
[M+H]+	224.1882949	predicted	DarkChem Lite v0.1.0
[M+H]+	224.1345949	predicted	DarkChem Lite v0.1.0
[M+H]+	223.5612949	predicted	DarkChem Lite v0.1.0
[M+H]+	184.81963	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.8307949	predicted	DarkChem Lite v0.1.0
[M+Na]+	223.4905949	predicted	DarkChem Lite v0.1.0
[M+Na]+	223.5915949	predicted	DarkChem Lite v0.1.0
[M+Na]+	191.4321	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties