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Retinoic acid

View entire compound with spectra: 37 NMR, 2 FTIR, 1 Raman, and 3 MS (GC)

Retinoic acid
SpectraBase Compound ID KV79TseuFy8
InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
InChIKey SHGAZHPCJJPHSC-YCNIQYBTSA-N
Mol Weight 300.44 g/mol
Molecular Formula C20H28O2
Exact Mass 300.20893 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID Cnp6ulB0CIc
Name Retinoic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 5300-03-8; 302-79-4
ChEBI ID 15367
Comments Saturated retinoic acid - Sigma-Aldrich Solvent CDCl3, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C20 H28 O2
IUPAC Name (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid
InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
InChIKey SHGAZHPCJJPHSC-YCNIQYBTSA-N
KEGG Compound ID C00777
PubChem Compound ID 444795
SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C; CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C
Source File Reference bmse000562