CHEBI:198447 - Chalcomycin 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 Chalcomycin B
ChEBI ID CHEBI:198447
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H64O16
Net Charge 0
Average Mass 812.947
Monoisotopic Mass 812.41944
InChI InChI=1S/C41H64O16/c1-12-30(43)55-34-25(7)53-39(38(49-11)37(34)48-10)50-20-26-24(6)52-32(45)17-14-21(3)33(22(4)19-41(8,46)29(42)16-15-27-35(26)54-27)57-40-36(56-31(44)13-2)28(47-9)18-23(5)51-40/h14-17,21-28,33-40,46H,12-13,18-20H2,1-11H3/b16-15+,17-14+/t21?,22?,23-,24?,25+,26?,27?,28+,33?,34+,35?,36-,37+,38+,39+,40+,41?/m0/s1
InChIKey XJSZDFPQEHXXEE-JJCJSHEMSA-N
SMILES O=C1OC(C(C2OC2C=CC(=O)C(CC(C(C(C=C1)C)O[C@H]3O[C@H](C[C@H]([C@@H]3OC(=O)CC)OC)C)C)(O)C)CO[C@@H]4O[C@@H]([C@@H](OC(=O)CC)[C@H]([C@H]4OC)OC)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Chalcomycin B (CHEBI:198447) is a macrolide (CHEBI:25106)
IUPAC Name
[(2R,3R,4R,5R,6R)-6-[[(6E,14E)-12-hydroxy-9-[(2R,3S,4R,6S)-4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl]oxy-3,8,10,12-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-dien-2-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate
Manual Xref Database
78445022 ChemSpider
View more database links