CHEBI:191770 - Mulberrofuran S

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ChEBI Name Mulberrofuran S
ChEBI ID CHEBI:191770
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H24O9
Net Charge 0
Average Mass 576.557
Monoisotopic Mass 576.14203
InChI InChI=1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3/t31-,33-,34+/m0/s1
InChIKey MINVTMPFZNRNNP-FZCBKRAZSA-N
SMILES O1[C@]2([C@@H](O)[C@](C=3C(=C2)C=4C(OC3C5=C(O)C=C(O)C=C5)=CC(=CC4O)C=6OC7=C(C6)C=CC(O)=C7)(C8=C1C=C(O)C=C8)[H])C
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
ChEBI Ontology
Outgoing Mulberrofuran S (CHEBI:191770) is a benzofurans (CHEBI:35259)
IUPAC Name
(1S,13R,21S)-3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzouran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17,21-triol
Registry Number Type Source
125090-76-8 CAS Registry Number ChemIDplus