CHEBI:224171 - Asperunguisin 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 Asperunguisin B
ChEBI ID CHEBI:224171
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H44O4
Net Charge 0
Average Mass 492.700
Monoisotopic Mass 492.32396
InChI InChI=1S/C32H44O4/c1-18(2)22-13-15-30(4)23(22)14-16-31(5)24-12-7-19(3)27-28(32(24,6)26(34)17-25(30)31)36-29(35-27)20-8-10-21(33)11-9-20/h8-11,14,18,22,24-29,33-34H,3,7,12-13,15-17H2,1-2,4-6H3/t22-,24+,25-,26-,27-,28+,29-,30+,31+,32-/m0/s1
InChIKey DYXOLDHDTSPWOZ-FFTJNDHYSA-N
SMILES O1[C@@H](O[C@@H]2[C@@H]1C(=C)CC[C@H]3[C@]2([C@@H](O)C[C@@H]4[C@@]3(CC=C5[C@]4(CC[C@H]5C(C)C)C)C)C)C6=CC=C(O)C=C6
Metabolite of Species Details
Aspergillus unguis (NCBI:txid40381) See: PubMed
ChEBI Ontology
Outgoing Asperunguisin B (CHEBI:224171) is a phenols (CHEBI:33853)
IUPAC Name
(1R,2S,6S,9S,10R,12S,13S,14S,16S,18S)-16-(4-hydroxyphenyl)-2,9,13-trimethyl-19-methylidene-6-propan-2-yl-15,17-dioxapentacyclo[11.8.0.02,10.05,9.014,18]henicos-4-en-12-ol
Manual Xref Database
128440756 ChemSpider
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