BMRB

Biological Magnetic Resonance Data Bank


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

nonactin

Graphical representations:

nonactin image

Molecular Formula: C40 H64 O12

Natural Isotopic Abundance Mass: 736.92896

Mono-Isotopic Molecular Masses:

  • C12N14: 736.4397775196
  • C13N14: 776.5739710316
  • C12N15: 736.4397775196
  • C13N15: 776.5739710316

InCHi String: InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-

canonical SMILES: CC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)C)C)C)C)C)C

isomeric SMILES: C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C

PubChem Substance (SID):   111677889   214784   85371449
PubChem Compound (CID):   72519
KEGG: Compound ID   C11186
CAS Registry IDs:   6833-84-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 6833-84-7   MMCD cq_07842   Sigma-Aldrich 74155_SIGMA   ChEBI CHEBI:172334   ChemIDplus 006833847   EINECS 229-911-3   Beilstein Handbook Reference 5-19-12-00751   DTP/NCI 56409

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.