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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Cholecalciferol

Graphical representations:

cholecalciferol image

Molecular Formula: C27 H44 O

Natural Isotopic Abundance Mass: 384.63766

Mono-Isotopic Molecular Masses:

  • C12N14: 384.3392160345
  • C13N14: 411.4297966551
  • C12N15: 384.3392160345
  • C13N15: 411.4297966551

InCHi String: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

isomeric SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

PUBCHEM iupac NAME
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol

PUBCHEM iupac CAS NAME
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol

PUBCHEM iupac SYSTEMATIC NAME
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

PubChem Substance (SID):   85165288   24889192   158310
PubChem Compound (CID):   5280795
KEGG: Compound ID   n/a
CAS Registry IDs:   1406-16-2   67-97-0
PDB Chemical Component   VD3
Miscellaneous Databases and IDs:   Sigma-Aldrich C9774_SIAL   ChEBI CHEBI:28940   ChemBank SMP1_000068   ChemIDplus 001406162   ChemSpider 4444353   EINECS 215-797-2   CCRIS 5813   NIAID 008382   EPA DSSTox 34101   LipidMAPS LMST03020001   PDSP Prestwick_63   MMCD cq_03040   MDL MFCD00078131

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.