EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:204902 - beta,beta-ergoannam

ChEBI IDCHEBI:204902
ChEBI Namebeta,beta-ergoannam
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H43N5O4
Net Charge0
Average Mass573.738
Monoisotopic Mass573.33150
SMILESCC[C@@H](C)[C@@H](NC(=O)[C@@H]1C=C2c3cccc4ncc(c34)CC2N(C)C1)C(=O)N1C(=O)[C@H]2CCCN2C(=O)[C@@H]1[C@@H](C)CC
InChIInChI=1S/C33H43N5O4/c1-6-18(3)28(32(41)38-29(19(4)7-2)33(42)37-13-9-12-25(37)31(38)40)35-30(39)21-14-23-22-10-8-11-24-27(22)20(16-34-24)15-26(23)36(5)17-21/h8,10-11,14,16,18-19,21,25-26,28-29,34H,6-7,9,12-13,15,17H2,1-5H3,(H,35,39)/t18-,19+,21-,25-,26?,28-,29+/m1/s1
InChIKeyIHDIXBZKTTXKMY-ADKHCRFMSA-N
Species of MetaboliteComponentSourceComments
Claviceps (ncbitaxon:5110) - DOI (10.1021/np50036a010)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
beta,beta-ergoannam (CHEBI:204902) is a alkaloid (CHEBI:22315)
IUPAC Name 
(9R)-N-[(2R,3R)-1-[(3S,8aR)-3-[(2S)-butan-2-yl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxopentan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxamide
Manual XrefsDatabases
29212567ChemSpider