EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:206225 - Fumitremorgin B deriv. 1

ChEBI IDCHEBI:206225
ChEBI NameFumitremorgin B deriv. 1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H33N3O6
Net Charge0
Average Mass495.576
Monoisotopic Mass495.23694
SMILESC=C(C)[C@@H](O)Cn1c2c(c3ccc(OC)cc31)[C@H](O)[C@@]1(O)C(=O)N3CCC[C@H]3C(=O)N1[C@H]2C=C(C)C
InChIInChI=1S/C27H33N3O6/c1-14(2)11-20-23-22(17-9-8-16(36-5)12-19(17)29(23)13-21(31)15(3)4)24(32)27(35)26(34)28-10-6-7-18(28)25(33)30(20)27/h8-9,11-12,18,20-21,24,31-32,35H,3,6-7,10,13H2,1-2,4-5H3/t18-,20-,21-,24-,27+/m0/s1
InChIKeyRTPUCYLKEXBIPQ-MZTLFXFBSA-N
Species of MetaboliteComponentSourceComments
Aspergillus fumigatus (ncbitaxon:746128) - DOI (10.1016/j.tet.2008.06.013)
ChEBI Ontology
Outgoing Relation(s)
Fumitremorgin B deriv. 1 (CHEBI:206225) is a β-carbolines (CHEBI:60834)
IUPAC Name 
(1R,2S,12S,15S)-1,2-dihydroxy-10-[(2R)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
Manual XrefsDatabases
27023458ChemSpider