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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Stigmasterol

Graphical representations:

stigmasterol image

Molecular Formula: C29 H48 O

Natural Isotopic Abundance Mass: 412.69082

Mono-Isotopic Molecular Masses:

  • C12N14: 412.3705161629
  • C13N14: 441.4678064591
  • C12N15: 412.3705161629
  • C13N15: 441.4678064591

InCHi String: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1

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

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

PUBCHEM iupac NAME
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4R)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

PUBCHEM iupac CAS NAME
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4R)-4-ethyl-1,5-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

PUBCHEM iupac SYSTEMATIC NAME
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

PubChem Substance (SID):   85165309   14714927   11029
PubChem Compound (CID):   5281330
KEGG: Compound ID   C08836
CAS Registry IDs:   481-16-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich S2424_SIGMA   ChemSpider 4444707   LipidMAPS LMST01040130   ZINC ZINC02539633   MMCD cq_03039   MDL MFCD00003630

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.