CHEBI:204518 - Spirotryprostatin 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 Spirotryprostatin E
ChEBI ID CHEBI:204518
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C27H33N3O8
Net Charge 0
Average Mass 527.574
Monoisotopic Mass 527.22677
InChI InChI=1S/C27H33N3O8/c1-15(2)13-20-26(22(32)27(35)24(34)28-11-6-7-18(28)21(31)30(20)27)17-9-8-16(37-5)14-19(17)29(23(26)33)12-10-25(3,4)38-36/h8-10,12-14,18,20,22,32,35-36H,6-7,11H2,1-5H3/b12-10+/t18-,20-,22-,26-,27+/m0/s1
InChIKey JJLSZLCTSPLZGO-VDHBQYSBSA-N
SMILES O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(C(=O)N(/C=C/C(OO)(C)C)C5=C4C=CC(=C5)OC)[C@@H]3C=C(C)C)CCC2
Metabolite of Species Details
Aspergillus fumigatus (NCBI:txid746128) See: DOI
ChEBI Ontology
Outgoing Spirotryprostatin E (CHEBI:204518) has functional parent α-amino acid (CHEBI:33704)
Spirotryprostatin E (CHEBI:204518) is a organonitrogen compound (CHEBI:35352)
Spirotryprostatin E (CHEBI:204518) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(3R,4S,5S,6S,9S)-1'-[(E)-3-hydroperoxy-3-methylbut-1-enyl]-3,4-dihydroxy-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-indole]-2,2',8-trione
Manual Xref Database
27023457 ChemSpider
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