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This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C₁₈H₁₂O₆

Canonical SMILES:
Oc1ccc(cc1)C1=C(O)C(=O)C(=C(C1=O)O)c1ccc(cc1)O

InChI:
InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H

InChIKey:
FKQQKMGWCJGUCS-UHFFFAOYSA-N

Exact Mass:

Crosslinks:

Published on 2025-04-03

attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

Authors: Johannes Liermann¹ - Carsten Wieder^2,3 - Claudia Simon Sanchez² - Rainer Wiechert¹ - Karsten Andresen² - Eckhard Thines^2,3 - Till Opatz¹ - Anja Schueffler³

1. Department Chemie, Johannes Gutenberg-Universität Mainz, Germany

2. Institute of Molecular Physiology (IMP), Johannes Gutenberg-Universität Mainz, Germany

3. Institut für Biotechnologie und Wirkstoff-Forschung, Institut für Biotechnologie und Wirkstoff-Forschung gGmbH, Germany

Analysis DOI:

Analysis ID:

Content:

IR (ATR, ṽ) = 1603 (vs), 1516 (vs), 1406 (s), 1238 (s), 1015 (s), 631 (s), 515 (s), 482 (s), 436 (vs) cm–1.

Datasets

Formula: C18H12O6

Canonical SMILES: Oc1ccc(cc1)C1=C(O)C(=O)C(=C(C1=O)O)c1ccc(cc1)O

InChI: InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H

InChIKey: FKQQKMGWCJGUCS-UHFFFAOYSA-N