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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Cholesteryl Sulfate

Graphical representations:

cholesteryl sulfate image

Molecular Formula: C27 H46 O4 S

Natural Isotopic Abundance Mass: 466.71674

Mono-Isotopic Molecular Masses:

  • C12N14: 466.311680655
  • C13N14: 493.4022612756
  • C12N15: 466.311680655
  • C13N15: 493.4022612756

InCHi String: InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

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

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

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

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

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

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

PubChem Substance (SID):   144080962   24893166   96024263
PubChem Compound (CID):   65076
KEGG: Compound ID   C18043
CAS Registry IDs:   1256-86-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 2864-50-8   Beilstein Registry Number 3899884   MDL number MFCD00079091   Sigma-Aldrich C9523_SIGMA   811 HMDB00653   ChEBI CHEBI:41321   LipidMAPS LMST05020016   ChemIDplus 0001256866   IUPHAR-DB 2738   ChEMBL CHEMBL1231592   BIND 484   CCRIS 7559

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.