CHEBI:221807 - Ustusolate 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 Ustusolate B
ChEBI ID CHEBI:221807
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H34O6
Net Charge 0
Average Mass 430.541
Monoisotopic Mass 430.23554
InChI InChI=1S/C25H34O6/c1-17(26)11-8-6-5-7-9-12-20(27)31-19-15-18-16-30-22(28)25(18,29)24(4)14-10-13-23(2,3)21(19)24/h5-9,12,15,17,19,21,26,29H,10-11,13-14,16H2,1-4H3/b7-5+,8-6+,12-9+/t17?,19-,21+,24+,25+/m1/s1
InChIKey ZHQUHDHFPDBIHU-OMNMLEGNSA-N
SMILES O=C1OCC=2[C@@]1(O)[C@@]3([C@H](C(CCC3)(C)C)[C@@H](C2)OC(=O)/C=C/C=C/C=C/CC(O)C)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Ustusolate B (CHEBI:221807) is a naphthofuran (CHEBI:39270)
IUPAC Name
[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-5-yl] (2E,4E,6E)-9-hydroxydeca-2,4,6-trienoate
Manual Xref Database
27024412 ChemSpider
View more database links