CHEBI:202428 - Spirosorbicillinol B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Spirosorbicillinol B
ChEBI ID CHEBI:202428
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H28O10
Net Charge 0
Average Mass 488.489
Monoisotopic Mass 488.16825
InChI InChI=1S/C25H28O10/c1-5-6-7-8-14(26)17-13-11-25(23(2,19(17)28)21(30)24(13,3)32)22(31)34-18-15(27)9-12(20(29)33-4)10-16(18)35-25/h5-9,13,15-16,18,26-27,32H,10-11H2,1-4H3/b6-5+,8-7+,17-14-/t13?,15-,16+,18+,23?,24-,25-/m0/s1
InChIKey UERHKENXDNOUAG-DCNJXBJSSA-N
SMILES O=C1O[C@@H]2[C@@H](O)C=C(C(=O)OC)C[C@H]2O[C@]13C4(C(=O)/C(=C(\O)/C=C/C=C/C)/C(C3)[C@@](C4=O)(O)C)C
Metabolite of Species Details
Trichoderma (NCBI:txid5543) See: PubMed
ChEBI Ontology
Outgoing Spirosorbicillinol B (CHEBI:202428) is a dioxanes (CHEBI:46926)
IUPAC Name
methyl (2R,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate
Manual Xref Database
78436868 ChemSpider
View more database links