Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C40H64O12

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-

PubChem Compound (CID): 72519
CAS Registry number: 6833-84-7
MMCD: cq_07842
CAS Registry number: 6833-84-7
Sigma-Aldrich: 74155_SIGMA
ChEBI: CHEBI:172334
ChemIDplus: 006833847
EINECS: 229-911-3
KEGG Compound ID: C11186
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.

InChI string and atom numbering calculated using ALATIS (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,