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CHEBI:176203 - Janthitrem E

ChEBI IDCHEBI:176203
ChEBI NameJanthitrem E
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SubmitterMetaboLights
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FormulaC37H49NO6
Net Charge0
Average Mass603.800
Monoisotopic Mass603.35599
SMILES[H][C@@]12CC[C@@]3(O)C4=C[C@@H](O)[C@@]([H])(C(C)(C)O)O[C@@]4([H])CC[C@]3(C)[C@@]1(C)c1nc3cc4c(cc3c1C2)[C@@H](O)[C@@]1([H])C4=CC(C)(C)OC1(C)C
InChIInChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3/t18-,26+,27-,28+,29+,31-,35+,36+,37+/m0/s1
InChIKeyTVRIMSLYKUNOPS-KYCQQYQOSA-N
ChEBI Ontology
Outgoing Relation(s)
Janthitrem E (CHEBI:176203) is a organic heterotricyclic compound (CHEBI:26979)
Janthitrem E (CHEBI:176203) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,3R,6S,8S,9R,12S,15S,21S,22R)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol
Manual XrefsDatabases
160884ChemSpider
Registry NumbersSources
CAS:90986-50-8ChemIDplus