CHEBI:208945 - Grecocycline B

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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 Grecocycline B
ChEBI ID CHEBI:208945
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H49NO13S
Net Charge 0
Average Mass 747.850
Monoisotopic Mass 747.29246
InChI InChI=1S/C37H49NO13S/c1-16-13-26(40)36(45)34(44,14-16)27(51-29-11-7-22(38)17(2)48-29)15-35(52)33(43)30-21(32(42)37(35,36)46)6-5-20(31(30)41)25-10-9-24(19(4)47-25)50-28-12-8-23(39)18(3)49-28/h5-6,13,17-19,22-25,27-29,39,41,44-46,52H,7-12,14-15,38H2,1-4H3/t17-,18-,19-,22-,23-,24-,25+,27+,28-,29-,34+,35-,36+,37-/m0/s1
InChIKey UQLLTYGXVDVESM-AWUVOQCASA-N
SMILES S[C@@]12C(=O)C3=C(O)C(=CC=C3C([C@@]1(O)[C@@]4(O)C(=O)C=C(C)C[C@@]4(O)[C@@H](C2)O[C@@H]5O[C@H]([C@@H](N)CC5)C)=O)[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O)CC7)C)CC6)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: DOI
ChEBI Ontology
Outgoing Grecocycline B (CHEBI:208945) is a aminoglycoside (CHEBI:47779)
IUPAC Name
(4aR,5R,6aR,12aS,12bR)-5-[(2S,5S,6S)-5-amino-6-methyloxan-2-yl]oxy-4a,8,12a,12b-tetrahydroxy-9-[(2R,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-6a-sulanyl-5,6-dihydro-4H-benzo[a]anthracene-1,7,12-trione
Manual Xref Database
78441296 ChemSpider
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