CHEBI:218678 - Aclacinomycin 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 Aclacinomycin B1
ChEBI ID CHEBI:218678
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H51NO15
Net Charge 0
Average Mass 809.862
Monoisotopic Mass 809.32587
InChI InChI=1S/C42H51NO15/c1-8-42(50)16-28(32-21(34(42)40(49)51-7)12-22-33(37(32)48)36(47)31-20(35(22)46)10-9-11-24(31)44)56-29-13-23(43(5)6)38(18(3)52-29)57-30-15-26-39(19(4)53-30)58-41-27(55-26)14-25(45)17(2)54-41/h9-12,17-19,23,26-30,34,38-39,41,44,48,50H,8,13-16H2,1-7H3/t17-,18-,19-,23-,26-,27-,28?,29-,30-,34-,38+,39+,41-,42+/m0/s1
InChIKey RQHZAASWYUEYCJ-OYVOKYDQSA-N
SMILES O=C1C2=C(O)C3=C([C@@H](C(=O)OC)[C@@](O)(CC)CC3O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@H]6O[C@@H]7O[C@@H](C)C(C[C@@H]7O[C@H]6C5)=O)C)[C@H](C4)N(C)C)C)C=C2C(=O)C=8C1=C(O)C=CC8
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via anthracycline )
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ChEBI Ontology
Outgoing Aclacinomycin B1 (CHEBI:218678) is a anthracycline (CHEBI:48120)
IUPAC Name
methyl (1R,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Manual Xref Database
89709 ChemSpider
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