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CHEBI:209352 - Geospallin A

ChEBI IDCHEBI:209352
ChEBI NameGeospallin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC18H26N2O7S2
Net Charge0
Average Mass446.547
Monoisotopic Mass446.11814
SMILESCO[C@]12C[C@@]3(O)[C@@H](SC)C=C[C@H](OC(C)=O)[C@H]3N1C(=O)[C@](CO)(SC)N(C)C2=O
InChIInChI=1S/C18H26N2O7S2/c1-10(22)27-11-6-7-12(28-4)16(25)8-17(26-3)14(23)19(2)18(9-21,29-5)15(24)20(17)13(11)16/h6-7,11-13,21,25H,8-9H2,1-5H3/t11-,12-,13+,16+,17-,18-/m0/s1
InChIKeyBHOQXJLGJIKGDC-BJQVYURBSA-N
Species of MetaboliteComponentSourceComments
Geosmithia (ncbitaxon:241409) - PubMed (30477129)
ChEBI Ontology
Outgoing Relation(s)
Geospallin A (CHEBI:209352) has functional parent α-amino acid (CHEBI:33704)
Geospallin A (CHEBI:209352) is a organonitrogen compound (CHEBI:35352)
Geospallin A (CHEBI:209352) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(3S,5aR,6S,9S,9aS,10aS)-9a-hydroxy-3-(hydroxymethyl)-10a-methoxy-2-methyl-3,9-bis(methylsulanyl)-1,4-dioxo-5a,6,9,10-tetrahydropyrazino[1,2-a]indol-6-yl] acetate
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71048583ChemSpider