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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Undecanedioic Acid
Undecanedioic Acid synonyms
Undecanedioic acid; Undecandioic acid; 1,11-Undecanedioic acid; 1,9-Nonanedicarboxylic acid
Molecular Formula: C11 H20 O4
Natural Isotopic Abundance Mass: 216.2741
Mono-Isotopic Molecular Masses:
- C12N14: 216.1361591304
- C13N14: 227.1730623462
- C12N15: 216.1361591304
- C13N15: 227.1730623462
InChI String: InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
canonical and isomeric SMILES: C(CCCCC(=O)O)CCCCC(=O)O
PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
undecanedioic acid
PubChem Compound (CID): 15816
KEGG: Compound ID n/a
CAS Registry IDs: 1852-04-6 138950-82-0
PDB Chemical Component n/a
Miscellaneous Databases and IDs: CAS 1852-04-6 MMCD cq_10830 Beilstein Registry Number 1780537 MDL number MFCD00004444 Sigma-Aldrich 177962_ALDRICH LipidMAPS LMFA01170007 ChemIDplus 001852046 EINECS 217-440-6 ChemDB 6681588 NIST 2263764737
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