Dataset

rosmarinic acid.aptjmod

Chemical Information

molecular Image
InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
SMILES O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H](CC1=CC=C(O)C(O)=C1)C(=O)O
InChI Key DOUMFZQKYFQNTF-WUTVXBCWSA-N
Molecular Formula C18H16O8
Exact Mass 360.300 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p38.s230.d1324
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1324
Version
Author Ying Ying Gao, Hans‐Ullrich Siehl, Heike Petzold, Dieter Sicker, Klaus‐Peter Zeller, Stefan Berger
Maintainer
Language english
MetadataPublished 2023-12-21 16:00:27
Related Molecule
  • (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
    • Field Value
    Measurement Technique a
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 298 K

    magnetic field strength : 16.440636731038314 Tesla

    number of scans : 1024 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 220.135175684167

    number of data points : 3 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DB16865 drugbank
    CHEBI:50371 chebi
    ROA rcsb_pdb
    CHEMBL324842 chembl
    1650675 surechembl
    29438187 surechembl
    29453379 surechembl
    30521740 surechembl
    5281792 pubchem
    MQE6XG29YI fdasrs
    PD020694 probes_and_drugs
    147139 brenda
    2035 brenda
    45884 brenda
    HMDB0003572 hmdb
    183485 bindingdb
    50048039 bindingdb
    50243958 bindingdb
    50244491 bindingdb
    50559027 bindingdb
    50572234 bindingdb
    50572477 bindingdb
    50610931 bindingdb
    50782098 bindingdb
    50794990 bindingdb
    50843614 bindingdb
    50843617 bindingdb
    50843620 bindingdb
    50843621 bindingdb
    50843622 bindingdb
    50843624 bindingdb
    50843626 bindingdb
    50843627 bindingdb
    50973703 bindingdb
    51011554 bindingdb
    51011558 bindingdb
    51052508 bindingdb
    51090483 bindingdb
    51105783 bindingdb
    51166521 bindingdb
    51166522 bindingdb
    51181288 bindingdb
    51186785 bindingdb
    51216083 bindingdb
    51216085 bindingdb
    51216088 bindingdb
    51368468 bindingdb
    51455999 bindingdb
    51468344 bindingdb
    51468352 bindingdb
    51475629 bindingdb
    914110 bindingdb
    94305 bindingdb
    Molport-001-740-341 molport
    The data in this table is sourced from UniChem at EBI.