CHEBI:218479 - 6-Bromopenitrem E

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 6-Bromopenitrem E
ChEBI ID CHEBI:218479
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H44BrNO6
Net Charge 0
Average Mass 678.664
Monoisotopic Mass 677.23520
InChI InChI=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
InChIKey ZZWQUPXJSYFQBQ-JKPSMKLGSA-N
SMILES BrC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)[C@@H]7CC[C@@]8([C@@]([C@]7(C5NC4=C1)C)(CC[C@H]9[C@@]8%10O[C@@H]%10[C@@H](O)[C@H](O9)C(=C)C)C)O
Metabolite of Species Details
Penicilliumspecies (NCBI:txid5081) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
9939806 ChemSpider
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