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CHEBI:218479 - 6-Bromopenitrem E

ChEBI IDCHEBI:218479
ChEBI Name6-Bromopenitrem E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H44BrNO6
Net Charge0
Average Mass678.664
Monoisotopic Mass677.23520
SMILESC=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Br)cc9nc(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O
InChIInChI=1S/C37H44BrNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1
InChIKeyZZWQUPXJSYFQBQ-JKPSMKLGSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - PubMed (24273638)
ChEBI Ontology
Outgoing Relation(s)
6-Bromopenitrem E (CHEBI:218479) is a organic heterotricyclic compound (CHEBI:26979)
6-Bromopenitrem E (CHEBI:218479) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-bromo-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol
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9939806ChemSpider