BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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11-Ketoetiocholanolone

Graphical representations:

11-Ketoetiocholanolone image

View large 3D structure

Molecular Formula: C19 H28 O3

Natural Isotopic Abundance Mass: 304.42382

Mono-Isotopic Molecular Masses:

  • C12N14: 304.2038447651
  • C13N14: 323.2675866833
  • C12N15: 304.2038447651
  • C13N15: 323.2675866833

InChI String: InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1

canonical SMILES: CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)O

isomeric SMILES: C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione

PUBCHEM iupac TRADITIONAL NAME
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-quinone

PUBCHEM iupac SYSTEMATIC NAME
(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione

PubChem Substance (SID):   160963340   121391131   44431828
PubChem Compound (CID):   101850
KEGG: Compound ID   C14552
CAS Registry IDs:   739-27-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 739-27-5   MMCD cq_16222   MDL number MFCD00067593   ChemSpider 92021   ZINC ZINC06067790   ChemIDplus 0000739275

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