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CHEBI:210784 - Nemanolone H

ChEBI IDCHEBI:210784
ChEBI NameNemanolone H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22O8
Net Charge0
Average Mass414.410
Monoisotopic Mass414.13147
SMILESCOc1ccc2c(c(=O)c1O)[C@H]1OC(C)(O)[C@@H]2[C@]2(C)OCc3c(ccc(O)c3O)[C@H]12
InChIInChI=1S/C22H22O8/c1-21-15(9-4-6-12(23)16(24)11(9)8-29-21)19-14-10(20(21)22(2,27)30-19)5-7-13(28-3)17(25)18(14)26/h4-7,15,19-20,23-24,27H,8H2,1-3H3,(H,25,26)/t15-,19-,20+,21-,22?/m1/s1
InChIKeyIRCDGAFNNZWSIK-LKODWMICSA-N
Species of MetaboliteComponentSourceComments
Nemania (ncbitaxon:109374) - DOI (10.1016/j.tet.2017.05.030)
ChEBI Ontology
Outgoing Relation(s)
Nemanolone H (CHEBI:210784) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
(1S,2R,11R,12S)-6,7,17,21-tetrahydroxy-16-methoxy-11,21-dimethyl-10,20-dioxapentacyclo[10.7.2.02,11.03,8.013,19]henicosa-3(8),4,6,13(19),14,16-hexaen-18-one