BMRB

Biological Magnetic Resonance Data Bank


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

Beta-sitosterol

Graphical representations:

beta-sitosterol image

Molecular Formula: C29 H50 O

Natural Isotopic Abundance Mass: 414.7067

Mono-Isotopic Molecular Masses:

  • C12N14: 414.3861662271
  • C13N14: 443.4834565233
  • C12N15: 414.3861662271
  • C13N15: 443.4834565233

InCHi String:

canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

isomeric SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

PUBCHEM iupac NAME
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

PUBCHEM iupac CAS NAME
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

PUBCHEM iupac SYSTEMATIC NAME
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

PubChem Substance (SID):   85165263   12216790   101391
PubChem Compound (CID):   222284
KEGG: Compound ID   C01753
CAS Registry IDs:   83-46-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich S1270_SIGMA   EPA DSSTox 30835   LipidMAPS LMST01040129   ZINC ZINC04095717   DTP/NCI 49083   MMCD cq_01129   MDL MFCD00003631

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.