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CHEBI:169891 - Janthitrem C

ChEBI IDCHEBI:169891
ChEBI NameJanthitrem C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H47NO4
Net Charge0
Average Mass569.786
Monoisotopic Mass569.35051
SMILES[H][C@@]12CC[C@@]3(O)C4=C[C@@H](O)[C@@H](C(=C)C)O[C@@]4([H])CC[C@]3(C)[C@@]1(C)c1nc3cc4c(cc3c1C2)C[C@@]1([H])C4=CC(C)(C)OC1(C)C
InChIInChI=1S/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3/t21-,26-,29+,30-,31+,35+,36+,37+/m0/s1
InChIKeyHVLXXQDJGPKVMK-NCVKUBNTSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Janthitrem C (CHEBI:169891) is a organic heterotricyclic compound (CHEBI:26979)
Janthitrem C (CHEBI:169891) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,3R,6S,8R,9R,12S,15S,22S)-2,3,23,23,25,25-hexamethyl-8-prop-1-en-2-yl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12-diol
Manual XrefsDatabases
137477ChemSpider
C20601KEGG COMPOUND
Registry NumbersSources
CAS:73561-91-8ChemIDplus