BMRB

Biological Magnetic Resonance Data Bank


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

21-hydroxyprogesterone

Graphical representations:

21-hydroxyprogesterone image

Molecular Formula: C21 H30 O3

Natural Isotopic Abundance Mass: 330.4611

Mono-Isotopic Molecular Masses:

  • C12N14: 330.2194948293
  • C13N14: 351.2899464231
  • C12N15: 330.2194948293
  • C13N15: 351.2899464231

InCHi String:

canonical SMILES: CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C

isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

PUBCHEM iupac TRADITIONAL NAME
(8S,9S,10R,13S,14S,17S)-17-glycoloyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

PUBCHEM iupac CAS NAME
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

PUBCHEM iupac SYSTEMATIC NAME
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

PubChem Substance (SID):   85165316   26737269   12146618
PubChem Compound (CID):   6166
KEGG: Compound ID   C03205
CAS Registry IDs:   64-85-7
PDB Chemical Component   1CA
Miscellaneous Databases and IDs:   Sigma-Aldrich D6875_SIGMA   ChEBI CHEBI:16973   LipidMAPS LMST02030087   ZINC ZINC03833823   ChemIDplus 000064857   SMID 1CA   ChemSpider 5932   MMDB 34430.3   EINECS 200-596-4   NCGC NCGC00021304-03   MMCD cq_01932   MDL MFCD00003661

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.