CHEBI:207808 - Stachybotrysin C

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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 Stachybotrysin C
ChEBI ID CHEBI:207808
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H34O7
Net Charge 0
Average Mass 446.540
Monoisotopic Mass 446.23045
InChI InChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(31-14(2)28)19(30)10-24(20,5)25(13)9-16-18(29)8-15(11-26)17(12-27)21(16)32-25/h8,12-13,19-20,22,26,29-30H,6-7,9-11H2,1-5H3/t13-,19-,20+,22-,24+,25-/m1/s1
InChIKey ZTVXBYHCHQJAQR-JHAFVJHKSA-N
SMILES O=C(O[C@H]1C([C@H]2[C@]([C@]3(OC=4C(=C(CO)C=C(C4C3)O)C=O)[C@H](C)CC2)(C)C[C@H]1O)(C)C)C
Metabolite of Species Details
Stachybotrys (NCBI:txid74721) See: PubMed
ChEBI Ontology
Outgoing Stachybotrysin C (CHEBI:207808) is a benzofurans (CHEBI:35259)
IUPAC Name
[(2S,3R,4aS,5R,6R,8aS)-7'-ormyl-3,4'-dihydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzouran]-2-yl] acetate
Manual Xref Database
78438976 ChemSpider
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