CHEBI:200555 - Thielocin-B1

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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 Thielocin-B1
ChEBI ID CHEBI:200555
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H58O17
Net Charge 0
Average Mass 967.030
Monoisotopic Mass 966.36740
InChI InChI=1S/C53H58O17/c1-19-23(5)41(30(12)44(63-15)34(19)49(56)57)69-52(61)36-21(3)25(7)40(29(11)46(36)65-17)67-48-27(9)33(38(54)28(10)39(48)55)51(60)68-43-26(8)22(4)37(47(66-18)32(43)14)53(62)70-42-24(6)20(2)35(50(58)59)45(64-16)31(42)13/h54-55H,1-18H3,(H,56,57)(H,58,59)
InChIKey BOFISKFABQHONR-UHFFFAOYSA-N
SMILES O=C(OC1=C(C(OC)=C(C(=O)O)C(=C1C)C)C)C2=C(OC)C(=C(OC3=C(O)C(=C(O)C(=C3C)C(=O)OC4=C(C(OC)=C(C(=O)OC5=C(C(OC)=C(C(=O)O)C(=C5C)C)C)C(=C4C)C)C)C)C(=C2C)C)C
Metabolite of Species Details
Thielavia (NCBI:txid35719) See: PubMed
ChEBI Ontology
Outgoing Thielocin-B1 (CHEBI:200555) is a carbonyl compound (CHEBI:36586)
IUPAC Name
4-[4-[5-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-2,4-dihydroxy-3,6-dimethylphenoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
Manual Xref Database
32033909 ChemSpider
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