EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:189214 - Neoansamycin C

ChEBI IDCHEBI:189214
ChEBI NameNeoansamycin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H35NO6
Net Charge0
Average Mass493.600
Monoisotopic Mass493.24644
SMILES[H][C@]12[C@H](CCCC)C(=O)N[C@@]13C[C@@]14O/C(=C(/CC)CCC[C@H](OC)C(=O)[C@@]21C)c1c(O)ccc(c14)C3=O
InChIInChI=1S/C29H35NO6/c1-5-7-10-17-23-27(3)25(33)19(35-4)11-8-9-15(6-2)22-20-18(31)13-12-16-21(20)29(27,36-22)14-28(23,24(16)32)30-26(17)34/h12-13,17,19,23,31H,5-11,14H2,1-4H3,(H,30,34)/b22-15-/t17-,19-,23+,27+,28-,29-/m0/s1
InChIKeyTVWLZKQVVVHBBQ-XIKLHGGDSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702) leaf (BTO:0000713) MetaboLights (MTBLS3997)
ChEBI Ontology
Outgoing Relation(s)
Neoansamycin C (CHEBI:189214) is a tetralins (CHEBI:36786)
IUPAC Name 
(1S,3Z,8S,10S,11R,12S,15S)-12-butyl-4-ethyl-20-hydroxy-8-methoxy-10-methyl-2-oxa-14-azahexacyclo[13.7.1.01,10.03,21.011,15.017,22]tricosa-3,17(22),18,20-tetraene-9,13,16-trione
Manual XrefsDatabases
78443602ChemSpider