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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Bilirubin

Bilirubin synonyms

BLA; Bilirubin

Wikipedia:

Graphical representations:

bilirubin image

Molecular Formula: C33 H36 N4 O6

Natural Isotopic Abundance Mass: 584.66214

Mono-Isotopic Molecular Masses:

  • C12N14: 584.263484909
  • C13N14: 617.3741945564
  • C12N15: 588.2516244818
  • C13N15: 621.3623341292

InCHi String:

canonical SMILES: CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C

isomeric SMILES: CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C

PUBCHEM iupac NAME
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

PUBCHEM iupac TRADITIONAL NAME
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(5-keto-4-methyl-3-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(5-keto-3-methyl-4-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propionic acid

PUBCHEM iupac OPENEYE NAME
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

PUBCHEM iupac CAS NAME
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

PUBCHEM iupac SYSTEMATIC NAME
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

PubChem Substance (SID):   111677770   50096483   24891751
PubChem Compound (CID):   5280352
KEGG: Compound ID   C00486
CAS Registry IDs:   635-65-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich B4126_SIGMA   MMDB 65823.5   MMCD cq_00341   MDL MFCD00005499

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.