BMRB

Biological Magnetic Resonance Data Bank


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

Ergosterol

Graphical representations:

Ergosterol image

Molecular Formula: C28 H44 O

Natural Isotopic Abundance Mass: 396.64836

Mono-Isotopic Molecular Masses:

  • C12N14: 396.3392160345
  • C13N14: 424.4331514929
  • C12N15: 396.3392160345
  • C13N15: 424.4331514929

InCHi String: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1

canonical SMILES: CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C

isomeric SMILES: CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

PubChem Substance (SID):   85165277   8143588   24868972
PubChem Compound (CID):   444679
KEGG: Compound ID   C01694
CAS Registry IDs:   57-87-4
PDB Chemical Component   ERG
Miscellaneous Databases and IDs:   Sigma-Aldrich 45480_FLUKA   ChEBI CHEBI:16933   ChemBank ACon0_000429   LipidMAPS LMST01030093   ZINC ZINC04084618   MMDB 55679.2   MMCD cq_01089   MDL MFCD00003623

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.