CHEBI:203035 - BE-52440B

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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 BE-52440B
ChEBI ID CHEBI:203035
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H34O13S
Net Charge 0
Average Mass 670.680
Monoisotopic Mass 670.17201
InChI InChI=1S/C33H34O13S/c1-15-32(42)28(40)24-19(6-4-8-21(24)35)26(38)30(32,13-17(45-15)10-11-34)47-31-14-18(12-23(37)44-3)46-16(2)33(31,43)29(41)25-20(27(31)39)7-5-9-22(25)36/h4-9,15-18,34-36,42-43H,10-14H2,1-3H3/t15-,16-,17-,18-,30?,31?,32+,33+/m0/s1
InChIKey FQVMROZBQLIJOI-UZPRUJGTSA-N
SMILES S(C12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)C45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO)C)=O
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing BE-52440B (CHEBI:203035) is a organic heterotricyclic compound (CHEBI:26979)
BE-52440B (CHEBI:203035) is a organooxygen compound (CHEBI:36963)
IUPAC Name
methyl 2-[(1S,3S,10aR)-4a-[[(1S,3S,10aR)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
Manual Xref Database
78442559 ChemSpider
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