EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:212989 - Scytophycin E

ChEBI IDCHEBI:212989
ChEBI NameScytophycin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H75NO12
Net Charge0
Average Mass822.090
Monoisotopic Mass821.52893
SMILESCO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](CO)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2
InChIInChI=1S/C45H75NO12/c1-28-15-18-34(49)23-35-13-12-14-36(57-35)24-40(54-9)37(26-47)41(55-10)25-39(53-8)32(5)45(58-42(51)20-16-28)33(6)43(52)29(2)17-19-38(50)31(4)44(56-11)30(3)21-22-46(7)27-48/h12-13,15-16,20-22,27,29-37,39-41,43-45,47,49,52H,14,17-19,23-26H2,1-11H3/b20-16+,22-21+,28-15+/t29-,30+,31-,32-,33-,34-,35-,36-,37+,39+,40-,41-,43-,44+,45-/m0/s1
InChIKeyDSHVEBDLSYMWSX-MRGDGBMUSA-N
Species of MetaboliteComponentSourceComments
Scytonema (ncbitaxon:1203) - DOI (10.1021/jo00376a047)
ChEBI Ontology
Outgoing Relation(s)
Scytophycin E (CHEBI:212989) is a diterpene lactone (CHEBI:49193)
IUPAC Name 
N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylormamide
Manual XrefsDatabases
4945058ChemSpider