CHEBI:209358 - Geospallin B

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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 Geospallin B
ChEBI ID CHEBI:209358
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C17H24N2O7S2
Net Charge 0
Average Mass 432.510
Monoisotopic Mass 432.10249
InChI InChI=1S/C17H24N2O7S2/c1-9(21)26-10-5-6-11(27-3)15(24)7-16(25)13(22)18(2)17(8-20,28-4)14(23)19(16)12(10)15/h5-6,10-12,20,24-25H,7-8H2,1-4H3/t10-,11-,12+,15+,16-,17-/m0/s1
InChIKey UAUFKQPIIUAFIW-RSZILCHPSA-N
SMILES S([C@@]1(N(C(=O)[C@@]2(O)C[C@@]3([C@H](N2C1=O)[C@@H](OC(=O)C)C=C[C@@H]3SC)O)C)CO)C
Metabolite of Species Details
Geosmithia (NCBI:txid241409) See: PubMed
ChEBI Ontology
Outgoing Geospallin B (CHEBI:209358) has functional parent α-amino acid (CHEBI:33704)
Geospallin B (CHEBI:209358) is a organonitrogen compound (CHEBI:35352)
Geospallin B (CHEBI:209358) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(3S,5aR,6S,9S,9aS,10aS)-9a,10a-dihydroxy-3-(hydroxymethyl)-2-methyl-3,9-bis(methylsulanyl)-1,4-dioxo-5a,6,9,10-tetrahydropyrazino[1,2-a]indol-6-yl] acetate
Manual Xref Database
71048584 ChemSpider
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