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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Ergocalciferol

Graphical representations:

ergocalciferol 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/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

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

isomeric SMILES: CC(C)[C@@H](C)\C=C\[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)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-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)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-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)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-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)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

PubChem Substance (SID):   85165291   48253673   634974
PubChem Compound (CID):   5280793
KEGG: Compound ID   n/a
CAS Registry IDs:   8017-28-5   50-14-6   31316-19-5   7489-18-1
PDB Chemical Component   D2V
Miscellaneous Databases and IDs:   Sigma-Aldrich E8014_SIGMA   ChemBank BSPBio_000380   ChEBI CHEBI:28934   HSDB 819   ChemIDplus 000050146   ChemSpider 4444351   EINECS 200-014-9   NIAID 088693   EPA DSSTox 20233   LipidMAPS LMST03010001   ZINC ZINC04629876   PDSP Prestwick_554   DrugBank DB00153   MMCD cq_03038   MDL MFCD00166988

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.