CHEBI:224989 - Betaclamycin S

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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 Betaclamycin S
ChEBI ID CHEBI:224989
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H43NO13
Net Charge 0
Average Mass 673.712
Monoisotopic Mass 673.27344
InChI InChI=1S/C34H43NO13/c1-6-34(44)12-19(47-20-10-16(35(4)5)32(14(3)46-20)48-21-11-18(37)27(38)13(2)45-21)23-26(33(34)43)31(42)24-25(30(23)41)29(40)22-15(28(24)39)8-7-9-17(22)36/h7-9,13-14,16,18-21,27,32-33,36-38,41-44H,6,10-12H2,1-5H3/t13-,14-,16-,18-,19-,20+,21+,27+,32-,33+,34+/m0/s1
InChIKey GLHVPXYMPHPMMY-HHKPFQRCSA-N
SMILES O=C1C2=C(O)C3=C([C@@H](O)[C@@](O)(CC)C[C@@H]3O[C@H]4O[C@H]([C@H](O[C@H]5O[C@H]([C@@H](O)[C@H](C5)O)C)[C@H](C4)N(C)C)C)C(=C2C(=O)C=6C1=C(O)C=CC6)O
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 Betaclamycin S (CHEBI:224989) is a anthracycline (CHEBI:48120)
IUPAC Name
(7S,9R,10R)-7-[(2S,4S,5R,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Manual Xref Database
78443275 ChemSpider
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