BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

(+)-Abscisic Acid

Graphical representations:

(+)-Abscisic acid image

View large 3D structure

Molecular Formula: C15H20O4

Natural Isotopic Abundance Mass: 264.3169

Mono-Isotopic Molecular Masses:

  • C12N14: 264.13615912
  • C13N14: 279.18648169
  • C12N15: 264.13615912
  • C13N15: 279.18648169

InChI String: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   5280896
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   BMRB Ligand Expo A8S

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773