CHEBI:198057 - 19-s-methylgeldanamycin

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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 19-s-methylgeldanamycin
ChEBI ID CHEBI:198057
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H42N2O9S
Net Charge 0
Average Mass 606.730
Monoisotopic Mass 606.26110
InChI InChI=1S/C30H42N2O9S/c1-15-12-19-24(34)22(28(42-8)25(35)27(19)40-7)32-29(36)16(2)10-9-11-20(38-5)26(41-30(31)37)18(4)14-17(3)23(33)21(13-15)39-6/h9-11,14-15,17,20-21,23,26,33H,12-13H2,1-8H3,(H2,31,37)(H,32,36)/b11-9-,16-10+,18-14+/t15-,17+,20+,21+,23-,26+/m1/s1
InChIKey XGLOPHLGVPTCBN-WUNXPXPTSA-N
SMILES S(C1=C2NC(=O)C(=CC=C[C@H](OC)[C@@H](OC(=O)N)C(C)=C[C@@H]([C@H]([C@H](C[C@@H](CC(C2=O)=C(C1=O)OC)C)OC)O)C)C)C
Metabolite of Species Details
Streptomyces hygroscopicus (NCBI:txid1912) See: PubMed
ChEBI Ontology
Outgoing 19-s-methylgeldanamycin (CHEBI:198057) is a azamacrocycle (CHEBI:52898)
19-s-methylgeldanamycin (CHEBI:198057) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-methylsulanyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
Manual Xref Database
78436312 ChemSpider
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