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CHEBI:229189 - Pachysamine B

ChEBI IDCHEBI:229189
ChEBI NamePachysamine B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H50N2O
Net Charge0
Average Mass442.732
Monoisotopic Mass442.39231
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)N(C)C)[C@@]1(C)CC[C@@H](N(C)C(=O)C=C(C)C)C2
InChIInChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20-,21-,22+,23-,24+,25-,26-,28-,29+/m0/s1
InChIKeyAMPGFGUJCWGBEW-BXEZMNAOSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Pachysamine B (CHEBI:229189) is a aza-steroid (CHEBI:35726)
IUPAC Name 
N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide
Manual XrefsDatabases
24693340ChemSpider