BMRB

Biological Magnetic Resonance Data Bank


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

trans_dehydroandrosterone

Graphical representations:

trans_dehydroandrosterone image

Molecular Formula: C19 H28 O2

Natural Isotopic Abundance Mass: 288.42442

Mono-Isotopic Molecular Masses:

  • C12N14: 288.208930143
  • C13N14: 307.2726720612
  • C12N15: 288.208930143
  • C13N15: 307.2726720612

InCHi String: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

canonical SMILES: CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

PubChem Substance (SID):   111677803   24702275   24278369
PubChem Compound (CID):   5881
KEGG: Compound ID   C01227
CAS Registry IDs:   53-43-0
PDB Chemical Component   AND
Miscellaneous Databases and IDs:   Sigma-Aldrich D4000_SIGMA   ChEBI CHEBI:28689   EPA DSSTox 48799   LipidMAPS LMST02020021   ZINC ZINC03807917   NIH Clinical Collection SAM001246922   SMID AND   MMCD cq_00842   MDL MFCD00003613

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.