EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:210790 - Nemanolone I

ChEBI IDCHEBI:210790
ChEBI NameNemanolone I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H20O8
Net Charge0
Average Mass400.383
Monoisotopic Mass400.11582
SMILESCC1(O)O[C@@H]2c3c(ccc(=O)c(O)c3O)[C@H]1[C@]1(C)OCc3c(ccc(O)c3O)[C@H]21
InChIInChI=1S/C21H20O8/c1-20-14(8-3-5-11(22)15(24)10(8)7-28-20)18-13-9(19(20)21(2,27)29-18)4-6-12(23)16(25)17(13)26/h3-6,14,18-19,22,24,27H,7H2,1-2H3,(H2,23,25,26)/t14-,18-,19+,20-,21?/m1/s1
InChIKeyGYHQGFLONZNARQ-QYYVQIJYSA-N
Species of MetaboliteComponentSourceComments
Nemania (ncbitaxon:109374) - DOI (10.1016/j.tet.2017.05.030)
ChEBI Ontology
Outgoing Relation(s)
Nemanolone I (CHEBI:210790) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
(1S,2R,11R,12S)-6,7,17,18,21-pentahydroxy-11,21-dimethyl-10,20-dioxapentacyclo[10.7.2.02,11.03,8.013,19]henicosa-3(8),4,6,13(19),14,17-hexaen-16-one